 vasp.6.4.2 20Jul23 (build Jun 09 2024 21:22:44) complex                        
  
 executed on             LinuxIFC date 2024.09.06  20:12:10
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=  16 cores,    4 groups


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


 INCAR:
   SYSTEM = Generated By Q_robot
   PREC = N
   ISTART = 1
   GGA = PE
   ENCUT = 500
   NELM = 500
   EDIFF = 1E-05
   LREAL = AUTO
   ALGO = F
   EDIFFG = -0.03
   NSW = 1
   IBRION = 2
   POTIM = 0.10
   ISIF = 2
   ISYM = 2
   LVHAR = F
   LWAVE = F
   LCHARG = F
   LAECHG = F
   LORBIT = 11
   NWRITE = 0
   LSCALAPACK = F
   NCORE = 16
   ISMEAR = 0
   SIGMA = 0.01

 POTCAR:    PAW_PBE Ru_sv 28Jan2005               
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Ru_sv 28Jan2005               
  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=           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
  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
    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 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 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         = 17.57
 optimisation between [QCUT,QGAM] = [ 11.42, 22.85] = [ 36.54,146.17] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      8    11.423     3.161    0.25E-05    0.13E-05    0.20E-07
   1      8    11.423     4.587    0.10E-03    0.11E-03    0.10E-06
   2      8    11.423    77.526    0.37E-03    0.29E-04    0.84E-07
   2      8    11.423    70.508    0.36E-03    0.29E-04    0.82E-07
   0      9    11.423     3.378    0.19E-04    0.25E-04    0.21E-07
   0      9    11.423    19.373    0.37E-04    0.19E-04    0.27E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 11.31, 22.87] = [ 35.82,146.48] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    11.310    79.467    0.75E-04    0.16E-03    0.36E-06
   0      9    11.310    66.151    0.74E-04    0.16E-03    0.36E-06
   1      8    11.310    17.416    0.35E-03    0.12E-03    0.95E-06
   1      8    11.310    12.382    0.37E-03    0.13E-03    0.98E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 11.29, 22.57] = [ 35.68,142.71] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.287    19.460    0.40E-03    0.73E-03    0.16E-06
   0      8    11.287    12.209    0.38E-03    0.70E-03    0.15E-06
   1      7    11.287     4.655    0.22E-03    0.25E-04    0.22E-06
  PAW_PBE Ru_sv 28Jan2005               :
 energy of atom  1       EATOM=-2594.4689
 kinetic energy error for atom=    0.0182 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Ru  N  H
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.083  0.167  0.000-  22 2.67  19 2.67  17 2.67  11 2.73   2 2.73   4 2.73  16 2.73   3 2.73
                             6 2.73
   2  0.333  0.167  0.000-  17 2.67  20 2.67  18 2.67  12 2.73  11 2.73   1 2.73   7 2.73   4 2.73
                             5 2.73
   3  0.083  0.417  0.000-  24 2.67  25 2.67  19 2.67   4 2.73   1 2.73   8 2.73  10 2.73   9 2.73
                             6 2.73
   4  0.333  0.417  0.000-  26 2.67  19 2.67  20 2.67   7 2.73   3 2.73   1 2.73   2 2.73  13 2.73
                            10 2.73
   5  0.583  0.167  0.000-  23 2.67  18 2.67  21 2.67   6 2.73  15 2.73   8 2.73  12 2.73   2 2.73
                             7 2.73
   6  0.833  0.167  0.000-  21 2.67  24 2.67  22 2.67   5 2.73  15 2.73  16 2.73   8 2.73   3 2.73
                             1 2.73
   7  0.583  0.417  0.000-  20 2.67  29 2.67  23 2.67   4 2.73   2 2.73   8 2.73  14 2.73  13 2.73
                             5 2.73
   8  0.833  0.417  0.000-  30 2.67  23 2.67  24 2.67   6 2.73   5 2.73   7 2.73   3 2.73   9 2.73
                            14 2.73
   9  0.083  0.667  0.000-  27 2.67  30 2.67  25 2.67  12 2.73  10 2.73  11 2.73   3 2.73   8 2.73
                            14 2.73
  10  0.333  0.667  0.000-  28 2.67  25 2.67  26 2.67  15 2.73   9 2.73  13 2.73  12 2.73   3 2.73
                             4 2.73
  11  0.083  0.917  0.000-  32 2.67  17 2.67  27 2.67   1 2.73   2 2.73  12 2.73   9 2.73  14 2.73
                            16 2.73
  12  0.333  0.917  0.000-  27 2.67  18 2.67  28 2.67   2 2.73   9 2.73   5 2.73  15 2.73  11 2.73
                            10 2.73
  13  0.583  0.667  0.000-  31 2.67  26 2.67  29 2.67  14 2.73  16 2.73  10 2.73  15 2.73   7 2.73
                             4 2.73
  14  0.833  0.667  0.000-  29 2.67  32 2.67  30 2.67  13 2.73  16 2.73   7 2.73  11 2.73   8 2.73
                             9 2.73
  15  0.583  0.917  0.000-  28 2.67  21 2.67  31 2.67   6 2.73   5 2.73  16 2.73  10 2.73  12 2.73
                            13 2.73
  16  0.833  0.917  0.000-  31 2.67  22 2.67  32 2.67  13 2.73  15 2.73   6 2.73  14 2.73   1 2.73
                            11 2.73
  17  0.167  0.083  0.123-  33 2.65  34 2.65  43 2.65  11 2.67   2 2.67   1 2.67  32 2.73  22 2.73
                            18 2.73  27 2.73  19 2.73  20 2.73
  18  0.417  0.083  0.123-  44 2.65  34 2.65  37 2.65  12 2.67   5 2.67   2 2.67  27 2.73  17 2.73
                            21 2.73  28 2.73  20 2.73  23 2.73
  19  0.167  0.333  0.123-  36 2.65  35 2.65  33 2.65   4 2.67   1 2.67   3 2.67  24 2.73  25 2.73
                            26 2.73  22 2.73  20 2.73  17 2.73
  20  0.417  0.333  0.123-  36 2.65  39 2.66  34 2.66   7 2.67   2 2.67   4 2.67  26 2.73  23 2.73
                            29 2.73  18 2.73  19 2.73  17 2.73
  21  0.667  0.083  0.123-  38 2.65  37 2.65  47 2.65   6 2.67  15 2.67   5 2.67  28 2.73  18 2.73
                            31 2.73  23 2.73  22 2.73  24 2.73
  22  0.917  0.083  0.123-  38 2.65  33 2.65  48 2.65  16 2.67   1 2.67   6 2.67  17 2.73  31 2.73
                            24 2.73  19 2.73  32 2.73  21 2.73
  23  0.667  0.333  0.123-  40 2.65  37 2.65  39 2.65   8 2.67   5 2.67   7 2.67  29 2.73  20 2.73
                            30 2.73  18 2.73  21 2.73  24 2.73
  24  0.917  0.333  0.123-  38 2.65  40 2.65  35 2.65   3 2.67   6 2.67   8 2.67  19 2.73  25 2.73
                            30 2.73  22 2.73  21 2.73  23 2.73
  25  0.167  0.583  0.123-  42 2.65  35 2.65  41 2.65   3 2.67  10 2.67   9 2.67  24 2.73  30 2.73
                            19 2.73  26 2.73  27 2.73  28 2.73
  26  0.417  0.583  0.123-  36 2.65  45 2.65  42 2.65   4 2.67  13 2.67  10 2.67  20 2.73  19 2.73
                            25 2.73  28 2.73  29 2.73  31 2.73
  27  0.167  0.833  0.123-  44 2.65  43 2.65  41 2.66  12 2.67   9 2.67  11 2.67  32 2.73  18 2.73
                            17 2.73  28 2.73  25 2.73  30 2.73
  28  0.417  0.833  0.123-  44 2.65  47 2.65  42 2.65  15 2.67  10 2.67  12 2.67  21 2.73  31 2.73
                            27 2.73  18 2.73  26 2.73  25 2.73
  29  0.667  0.583  0.123-  45 2.65  46 2.65  39 2.65  14 2.67   7 2.67  13 2.67  23 2.73  20 2.73
                            30 2.73  26 2.73  31 2.73  32 2.73
  30  0.917  0.583  0.123-  46 2.65  40 2.65  41 2.65   8 2.67   9 2.67  14 2.67  25 2.73  23 2.73
                            24 2.73  29 2.73  32 2.73  27 2.73
  31  0.667  0.833  0.123-  48 2.65  47 2.65  45 2.65  16 2.67  13 2.67  15 2.67  22 2.73  28 2.73
                            21 2.73  29 2.73  26 2.73  32 2.73
  32  0.917  0.833  0.123-  48 2.65  43 2.65  46 2.65  11 2.67  14 2.67  16 2.67  17 2.73  27 2.73
                            22 2.73  30 2.73  31 2.73  29 2.73
  33  0.083  0.167  0.245-  49 2.59  51 2.59  54 2.60  19 2.65  17 2.65  22 2.65  43 2.72  34 2.72
                            35 2.73  36 2.73  38 2.73  48 2.73
  34  0.333  0.166  0.246-  52 2.56  50 2.59  49 2.59  17 2.65  18 2.65  20 2.66  44 2.72  43 2.72
                            33 2.72  37 2.73  39 2.74  36 2.74
  35  0.083  0.417  0.245-  57 2.58  51 2.59  56 2.60  19 2.65  25 2.65  24 2.65  42 2.72  36 2.72
                            41 2.72  38 2.73  33 2.73  40 2.73
  36  0.333  0.417  0.245-  51 2.59  52 2.60  58 2.62  26 2.65  19 2.65  20 2.65  42 2.72  45 2.72
                            35 2.72  33 2.73  39 2.73  34 2.74
  37  0.583  0.167  0.246-  55 2.57  50 2.59  53 2.59  23 2.65  18 2.65  21 2.65  39 2.72  40 2.72
                            44 2.73  34 2.73  38 2.73  47 2.73
  38  0.833  0.167  0.245-  53 2.59  54 2.60  56 2.60  24 2.65  22 2.65  21 2.65  35 2.73  40 2.73
                            37 2.73  33 2.73  47 2.73  48 2.73
  39  0.584  0.417  0.246-  52 2.60  55 2.61  61 2.63  23 2.65  29 2.65  20 2.66  40 2.72  46 2.72
                            37 2.72  45 2.72  36 2.73  34 2.74
  40  0.833  0.417  0.245-  56 2.59  55 2.60  62 2.61  23 2.65  30 2.65  24 2.65  39 2.72  46 2.72
                            41 2.72  37 2.72  38 2.73  35 2.73
  41  0.083  0.666  0.246-  57 2.58  62 2.58  59 2.59  30 2.65  25 2.65  27 2.66  46 2.72  40 2.72
                            35 2.72  42 2.72  43 2.73  44 2.73
  42  0.333  0.666  0.245-  60 2.59  57 2.60  58 2.61  25 2.65  26 2.65  28 2.65  36 2.72  35 2.72
                            41 2.72  45 2.73  44 2.73  47 2.73
  43  0.083  0.917  0.246-  64 2.58  49 2.58  59 2.59  32 2.65  17 2.65  27 2.65  34 2.72  48 2.72
                            33 2.72  46 2.72  44 2.73  41 2.73
  44  0.334  0.917  0.245-  60 2.59  50 2.60  59 2.60  18 2.65  28 2.65  27 2.65  34 2.72  47 2.73
                            37 2.73  42 2.73  43 2.73  41 2.73
  45  0.583  0.666  0.245-  58 2.60  63 2.62  61 2.62  26 2.65  29 2.65  31 2.65  36 2.72  39 2.72
                            47 2.73  48 2.73  42 2.73  46 2.73
  46  0.834  0.666  0.245-  62 2.61  64 2.61  30 2.65  32 2.65  29 2.65  61 2.66  40 2.72  41 2.72
                            39 2.72  43 2.72  48 2.73  45 2.73
  47  0.583  0.916  0.246-  63 2.55  60 2.59  53 2.60  31 2.65  28 2.65  21 2.65  48 2.73  45 2.73
                            44 2.73  42 2.73  38 2.73  37 2.73
  48  0.833  0.916  0.245-  63 2.59  54 2.59  64 2.61  32 2.65  31 2.65  22 2.65  43 2.72  47 2.73
                            45 2.73  46 2.73  33 2.73  38 2.73
  49  0.165  0.082  0.363-  43 2.58  33 2.59  34 2.59  64 2.69  52 2.70  54 2.72  51 2.72  59 2.73
                            50 2.74
  50  0.417  0.084  0.363-  34 2.59  37 2.59  44 2.60  52 2.69  55 2.70  60 2.73  53 2.73  49 2.74
                            59 2.74
  51  0.167  0.333  0.363-  33 2.59  36 2.59  35 2.59  52 2.72  49 2.72  57 2.73  54 2.74  56 2.74
                            58 2.74
  52  0.414  0.329  0.363-  34 2.56  39 2.60  36 2.60  50 2.69  49 2.70  51 2.72  61 2.74  55 2.75
                            58 2.78
  53  0.668  0.084  0.363-  38 2.59  37 2.59  47 2.60  63 2.67  55 2.68  56 2.72  54 2.72  50 2.73
                            60 2.73
  54  0.916  0.082  0.364-  48 2.59  38 2.60  33 2.60  63 2.69  49 2.72  53 2.72  64 2.72  51 2.74
                            56 2.74
  55  0.666  0.329  0.363-  37 2.57  40 2.60  39 2.61  53 2.68  56 2.70  50 2.70  52 2.75  62 2.77
                            61 2.78
  56  0.916  0.334  0.364-  40 2.59  38 2.60  35 2.60  55 2.70  57 2.71  53 2.72  62 2.72  51 2.74
                            54 2.74
  57  0.165  0.583  0.363-  41 2.58  35 2.58  42 2.60  62 2.69  56 2.71  59 2.72  51 2.73  60 2.74
                            58 2.74
  58  0.417  0.585  0.365-  45 2.60  42 2.61  36 2.62  61 2.70  60 2.71  51 2.74  63 2.74  57 2.74
                            52 2.78
  59  0.165  0.833  0.364-  41 2.59  43 2.59  44 2.60  64 2.69  62 2.70  57 2.72  49 2.73  60 2.74
                            50 2.74
  60  0.417  0.833  0.363-  47 2.59  42 2.59  44 2.59  63 2.69  58 2.71  50 2.73  53 2.73  59 2.74
                            57 2.74
  61  0.664  0.583  0.367-  68 1.74  65 2.07  45 2.62  39 2.63  46 2.66  58 2.70  52 2.74  64 2.78
                            63 2.78  62 2.78  55 2.78
  62  0.919  0.584  0.364-  41 2.58  46 2.61  40 2.61  57 2.69  59 2.70  56 2.72  64 2.73  55 2.77
                            61 2.78
  63  0.667  0.839  0.363-  47 2.55  48 2.59  45 2.62  53 2.67  54 2.69  60 2.69  58 2.74  61 2.78
                            64 2.78
  64  0.920  0.835  0.364-  43 2.58  48 2.61  46 2.61  49 2.69  59 2.69  54 2.72  62 2.73  61 2.78
                            63 2.78
  65  0.608  0.575  0.481-  66 1.02  67 1.02  61 2.07
  66  0.622  0.659  0.512-  65 1.02
  67  0.589  0.491  0.515-  65 1.02
  68  0.760  0.634  0.451-  61 1.74
 
  LATTYP: Found a hexagonal cell.
 ALAT       =    10.9034004211
 C/A-ratio  =     1.6006841223
  
  Lattice vectors:
  
 A1 = (  10.9034004211,   0.0000000000,   0.0000000000)
 A2 = (  -5.4517002106,   9.4426217523,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  17.4528999329)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 24 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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The constrained 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 :    1796.8927

  direct lattice vectors                    reciprocal lattice vectors
    10.903400421  0.000000000  0.000000000     0.091714508  0.052951396  0.000000000
    -5.451700211  9.442621752  0.000000000     0.000000000  0.105902791  0.000000000
     0.000000000  0.000000000 17.452899933     0.000000000  0.000000000  0.057297068

  length of vectors
    10.903400421 10.903400421 17.452899933     0.105902791  0.105902791  0.057297068

  position of ions in fractional coordinates (direct lattice)
     0.083330003  0.166669999  0.000000000
     0.333329992  0.166669999  0.000000000
     0.083329998  0.416670010  0.000000000
     0.333329998  0.416670010  0.000000000
     0.583330014  0.166669999  0.000000000
     0.833329926  0.166669999  0.000000000
     0.583329976  0.416670010  0.000000000
     0.833329976  0.416670010  0.000000000
     0.083330016  0.666670047  0.000000000
     0.333330016  0.666670047  0.000000000
     0.083329987  0.916670033  0.000000000
     0.333329987  0.916670033  0.000000000
     0.583330016  0.666670047  0.000000000
     0.833329950  0.666670047  0.000000000
     0.583329987  0.916670033  0.000000000
     0.833329944  0.916670033  0.000000000
     0.166669997  0.083330000  0.123239998
     0.416669986  0.083330000  0.123239998
     0.166670009  0.333330024  0.123239998
     0.416670019  0.333330024  0.123239998
     0.666669986  0.083330000  0.123239998
     0.916670029  0.083330000  0.123239998
     0.666669998  0.333330024  0.123239998
     0.916670085  0.333330024  0.123239998
     0.166669989  0.583329985  0.123239998
     0.416670000  0.583329985  0.123239998
     0.166670040  0.833330022  0.123239998
     0.416670040  0.833330022  0.123239998
     0.666670022  0.583329985  0.123239998
     0.916670022  0.583329985  0.123239998
     0.666670040  0.833330022  0.123239998
     0.916670084  0.833330022  0.123239998
     0.083466684  0.166741630  0.245404591
     0.332939126  0.165946787  0.245560594
     0.083458645  0.416692022  0.245390528
     0.333235664  0.417065078  0.245349608
     0.583417632  0.166876016  0.245509661
     0.833436114  0.166850114  0.245377518
     0.583849929  0.416874661  0.245599430
     0.833202540  0.416757931  0.245211496
     0.083052433  0.666244634  0.245717473
     0.332906029  0.666271192  0.245410539
     0.083142149  0.916800325  0.245530639
     0.333561570  0.916821712  0.245257237
     0.583062289  0.666299523  0.245446250
     0.833662201  0.666450468  0.245376783
     0.583282265  0.916357944  0.245585204
     0.833176031  0.916251183  0.245301081
     0.165040037  0.082440253  0.363252892
     0.416987226  0.083990535  0.363432778
     0.166825787  0.333226951  0.363399108
     0.414239397  0.328889493  0.362928369
     0.667774414  0.084044979  0.363385319
     0.915948583  0.082328590  0.363575613
     0.666367061  0.329200821  0.363398075
     0.915970226  0.333870703  0.363736811
     0.164522660  0.582506151  0.363236228
     0.417360589  0.585047032  0.364769097
     0.165434528  0.832631364  0.363508748
     0.416945031  0.833240881  0.363240460
     0.663504421  0.582539625  0.366622580
     0.919064627  0.584481371  0.364305973
     0.666732900  0.838592827  0.362940460
     0.919860450  0.835104968  0.364136402
     0.608315196  0.574695590  0.480741048
     0.622392279  0.659491152  0.512349719
     0.588513677  0.490735300  0.514913983
     0.760010302  0.634190720  0.451333532

  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

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

 
 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.030571503  0.017650465  0.000000000     0.333333333  0.000000000  0.000000000
     0.000000000  0.035300930  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.035300930  0.035300930  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030572  0.017650  0.000000      2.000000
  0.000000  0.035301  0.000000      2.000000
 -0.030572  0.017650  0.000000      2.000000
  0.030572  0.052951  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=    620
   number of dos      NEDOS =    301   number of ions     NIONS =     68
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 345600
   max r-space proj   IRMAX =   1861   max aug-charges    IRDMAX=   6234
   dimension x,y,z NGX =    60 NGY =   60 NGZ =   96
   dimension x,y,z NGXF=   120 NGYF=  120 NGZF=  192
   support grid    NGXF=   120 NGYF=  120 NGZF=  192
   ions per type =              64   1   3
   NGX,Y,Z   is equivalent  to a cutoff of   9.15,  9.15,  9.14 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.30, 18.30, 18.29 a.u.

 SYSTEM =  Generated By Q_robot                    
 POSCAR =  Ru  N  H                                

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = n         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  =  500.0 eV  36.75 Ry    6.06 a.u.  19.88 19.88 31.82*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    500;   NELMIN=  2; NELMDL=  0     # 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=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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  = 0.1000    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 = 0.63E+47 mass=  -0.272E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 101.07 14.00  1.00
  Ionic Valenz
   ZVAL   =  16.00  5.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =    1032.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.40E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.42       178.32
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.360799  2.571537 25.194917  1.851774
  Thomas-Fermi vector in A             =   2.487430
 
 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       =     11    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     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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          104
 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)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      500.00
  volume of cell :     1796.89
      direct lattice vectors                 reciprocal lattice vectors
    10.903400421  0.000000000  0.000000000     0.091714508  0.052951396  0.000000000
    -5.451700211  9.442621752  0.000000000     0.000000000  0.105902791  0.000000000
     0.000000000  0.000000000 17.452899933     0.000000000  0.000000000  0.057297068

  length of vectors
    10.903400421 10.903400421 17.452899933     0.105902791  0.105902791  0.057297068


 
 k-points in units of 2pi/SCALE and weight: Kpoints                                 
   0.00000000  0.00000000  0.00000000       0.111
   0.03057150  0.01765047  0.00000000       0.222
   0.00000000  0.03530093  0.00000000       0.222
  -0.03057150  0.01765047  0.00000000       0.222
   0.03057150  0.05295140  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Kpoints                                 
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333  0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.08333000  0.16667000  0.00000000
   0.33332999  0.16667000  0.00000000
   0.08333000  0.41667001  0.00000000
   0.33333000  0.41667001  0.00000000
   0.58333001  0.16667000  0.00000000
   0.83332993  0.16667000  0.00000000
   0.58332998  0.41667001  0.00000000
   0.83332998  0.41667001  0.00000000
   0.08333002  0.66667005  0.00000000
   0.33333002  0.66667005  0.00000000
   0.08332999  0.91667003  0.00000000
   0.33332999  0.91667003  0.00000000
   0.58333002  0.66667005  0.00000000
   0.83332995  0.66667005  0.00000000
   0.58332999  0.91667003  0.00000000
   0.83332994  0.91667003  0.00000000
   0.16667000  0.08333000  0.12324000
   0.41666999  0.08333000  0.12324000
   0.16667001  0.33333002  0.12324000
   0.41667002  0.33333002  0.12324000
   0.66666999  0.08333000  0.12324000
   0.91667003  0.08333000  0.12324000
   0.66667000  0.33333002  0.12324000
   0.91667009  0.33333002  0.12324000
   0.16666999  0.58332998  0.12324000
   0.41667000  0.58332998  0.12324000
   0.16667004  0.83333002  0.12324000
   0.41667004  0.83333002  0.12324000
   0.66667002  0.58332998  0.12324000
   0.91667002  0.58332998  0.12324000
   0.66667004  0.83333002  0.12324000
   0.91667008  0.83333002  0.12324000
   0.08346668  0.16674163  0.24540459
   0.33293913  0.16594679  0.24556059
   0.08345864  0.41669202  0.24539053
   0.33323566  0.41706508  0.24534961
   0.58341763  0.16687602  0.24550966
   0.83343611  0.16685011  0.24537752
   0.58384993  0.41687466  0.24559943
   0.83320254  0.41675793  0.24521150
   0.08305243  0.66624463  0.24571747
   0.33290603  0.66627119  0.24541054
   0.08314215  0.91680032  0.24553064
   0.33356157  0.91682171  0.24525724
   0.58306229  0.66629952  0.24544625
   0.83366220  0.66645047  0.24537678
   0.58328227  0.91635794  0.24558520
   0.83317603  0.91625118  0.24530108
   0.16504004  0.08244025  0.36325289
   0.41698723  0.08399053  0.36343278
   0.16682579  0.33322695  0.36339911
   0.41423940  0.32888949  0.36292837
   0.66777441  0.08404498  0.36338532
   0.91594858  0.08232859  0.36357561
   0.66636706  0.32920082  0.36339807
   0.91597023  0.33387070  0.36373681
   0.16452266  0.58250615  0.36323623
   0.41736059  0.58504703  0.36476910
   0.16543453  0.83263136  0.36350875
   0.41694503  0.83324088  0.36324046
   0.66350442  0.58253962  0.36662258
   0.91906463  0.58448137  0.36430597
   0.66673290  0.83859283  0.36294046
   0.91986045  0.83510497  0.36413640
   0.60831520  0.57469559  0.48074105
   0.62239228  0.65949115  0.51234972
   0.58851368  0.49073530  0.51491398
   0.76001030  0.63419072  0.45133353
 
 position of ions in cartesian coordinates  (Angst):
  -0.00005448  1.57380176  0.00000000
   2.72579551  1.57380176  0.00000000
  -1.36297965  3.93445730  0.00000000
   1.36287046  3.93445730  0.00000000
   5.45164585  1.57380176  0.00000000
   8.17749500  1.57380176  0.00000000
   4.08872032  3.93445730  0.00000000
   6.81457043  3.93445730  0.00000000
  -2.72590470  6.29511309  0.00000000
  -0.00005460  6.29511309  0.00000000
  -4.08883000  8.65576839  0.00000000
  -1.36297989  8.65576839  0.00000000
   2.72579551  6.29511309  0.00000000
   5.45164489  6.29511309  0.00000000
   1.36287021  8.65576839  0.00000000
   4.08871985  8.65576839  0.00000000
   1.36297954  0.78685367  2.15089535
   4.08882952  0.78685367  2.15089535
   0.00005448  3.14750934  2.15089535
   2.72590470  3.14750934  2.15089535
   6.81467963  0.78685367  2.15089535
   9.54053020  0.78685367  2.15089535
   5.45175457  3.14750934  2.15089535
   8.17760563  3.14750934  2.15089535
  -1.36287057  5.50816441  2.15089535
   1.36297965  5.50816441  2.15089535
  -2.72579527  7.86882019  2.15089535
   0.00005483  7.86882019  2.15089535
   4.08883000  5.50816441  2.15089535
   6.81468010  5.50816441  2.15089535
   2.72590494  7.86882019  2.15089535
   5.45175552  7.86882019  2.15089535
   0.00104530  1.57447815  4.28302177
   2.72547648  1.56697274  4.28574447
  -1.36169696  3.93466515  4.28277633
   1.35968811  3.93818777  4.28206216
   5.45147804  1.57574710  4.28485555
   8.17767087  1.57550251  4.28254928
   4.09327388  3.93638975  4.28642228
   6.81270163  3.93528751  4.27965170
  -2.72661208  6.29109607  4.28848247
  -0.00250307  6.29134685  4.28312558
  -4.09158838  8.65699869  4.28522167
  -1.36128176  8.65720064  4.28045001
   2.72489636  6.29161437  4.28374884
   5.45646464  6.29303968  4.28253644
   1.36405130  8.65282146  4.28617399
   4.08932513  8.65181335  4.28121522
   1.35005806  0.77845213  6.33981638
   4.08868747  0.79309085  6.34295591
   0.00231492  3.14653606  6.34236827
   2.72361110  3.10557908  6.33415250
   6.82282380  0.79360494  6.34212760
   9.53812338  0.77739773  6.34544879
   5.47096271  3.10851883  6.34235024
   8.16702716  3.15261477  6.34826217
  -1.38179246  5.50038525  6.33952555
   1.36114860  5.52437783  6.36627855
  -2.73545768  7.86222303  6.34428180
   0.00353914  7.86797847  6.33959940
   4.05862299  5.50070133  6.39862720
   6.83451243  5.51903651  6.35819569
   2.69789909  7.91851487  6.33436352
   5.47686489  7.88558033  6.35523618
   3.49963610  5.42663308  8.39032540
   3.19084419  6.22732550  8.94198838
   3.74145854  4.63382782  8.98674221
   4.82927896  5.98842309  7.87707898
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   45603
 k-point   2 :   0.3333 0.0000 0.0000  plane waves:   45646
 k-point   3 :   0.0000 0.3333 0.0000  plane waves:   45646
 k-point   4 :  -0.3333 0.3333 0.0000  plane waves:   45646
 k-point   5 :   0.3333 0.3333 0.0000  plane waves:   45600

 maximum and minimum number of plane-waves per node :      2878     2830

 maximum number of plane-waves:     45646
 maximum index in each direction: 
   IXMAX=   20   IYMAX=   19   IZMAX=   31
   IXMIN=  -20   IYMIN=  -20   IZMIN=  -31


 real space projection operators:
  total allocation   :      16011.22 KBytes
  max/ min on nodes  :       1297.00        666.33


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    76041. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3259. kBytes
   fftplans  :       2253. kBytes
   grid      :       3897. kBytes
   one-center:         77. kBytes
   wavefun   :      36555. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 39   NGZ = 63
  (NGX  =120   NGY  =120   NGZ  =192)
  gives a total of  95823 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1032.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          151
 Maximum index for augmentation-charges          277 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.146
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 4

    FEWALD:  cpu time      0.0028: real time      0.0028


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0664: real time      0.0930
    SETDIJ:  cpu time      0.0113: real time      0.0115
     EDDAV:  cpu time     27.3570: real time     28.9319
       DOS:  cpu time      0.0048: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time     27.4395: real time     29.0414

 eigenvalue-minimisations  :  7568
 total energy-change (2. order) : 0.1595095E+05  (-0.6738384E+05)
 number of electron    1032.0000000 magnetization 
 augmentation part     1032.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -388047.76824610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5533.13115617
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00410078
  eigenvalues    EBANDS =     -5422.97039318
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     15950.95077156 eV

  energy without entropy =    15950.95487234  energy(sigma->0) =    15950.95282195


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




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


     EDDAV:  cpu time     27.3171: real time     28.6431
       DOS:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     27.3368: real time     28.6628

 eigenvalue-minimisations  :  6948
 total energy-change (2. order) :-0.1578637E+05  (-0.1541860E+05)
 number of electron    1032.0000000 magnetization 
 augmentation part     1032.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -388047.76824610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5533.13115617
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00437800
  eigenvalues    EBANDS =    -21209.33861385
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       164.58227367 eV

  energy without entropy =      164.58665167  energy(sigma->0) =      164.58446267


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




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


     EDDAV:  cpu time     26.5252: real time     27.0958
       DOS:  cpu time      0.0670: real time      0.0673
    --------------------------------------------
      LOOP:  cpu time     26.5923: real time     27.1631

 eigenvalue-minimisations  :  7168
 total energy-change (2. order) :-0.7452038E+03  (-0.6867444E+03)
 number of electron    1032.0000000 magnetization 
 augmentation part     1032.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -388047.76824610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5533.13115617
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00254269
  eigenvalues    EBANDS =    -21954.54426606
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.62154323 eV

  energy without entropy =     -580.61900054  energy(sigma->0) =     -580.62027188


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




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


     EDDAV:  cpu time     28.7916: real time     29.0891
       DOS:  cpu time      0.1150: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     28.9065: real time     29.2044

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) :-0.4091426E+02  (-0.3803619E+02)
 number of electron    1032.0000000 magnetization 
 augmentation part     1032.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -388047.76824610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5533.13115617
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00329346
  eigenvalues    EBANDS =    -21995.45777117
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -621.53579911 eV

  energy without entropy =     -621.53250565  energy(sigma->0) =     -621.53415238


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




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


     EDDAV:  cpu time     28.4584: real time     28.6654
       DOS:  cpu time      0.0568: real time      0.0571
    CHARGE:  cpu time      0.2669: real time      0.2792
    MIXING:  cpu time      0.0070: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time     28.7892: real time     29.0089

 eigenvalue-minimisations  :  8064
 total energy-change (2. order) :-0.1765036E+01  (-0.1696299E+01)
 number of electron    1032.0001616 magnetization 
 augmentation part      236.5624939 magnetization 

 Broyden mixing:
  rms(total) = 0.13311E+02    rms(broyden)= 0.13310E+02
  rms(prec ) = 0.13498E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -388047.76824610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5533.13115617
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00351405
  eigenvalues    EBANDS =    -21997.22258608
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -623.30083461 eV

  energy without entropy =     -623.29732056  energy(sigma->0) =     -623.29907759


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




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


    POTLOK:  cpu time      0.0363: real time      0.0421
    SETDIJ:  cpu time      0.0069: real time      0.0069
    EDDIAG:  cpu time      5.1119: real time      5.1507
  RMM-DIIS:  cpu time      4.6695: real time      4.6945
    ORTHCH:  cpu time      1.3273: real time      1.3337
       DOS:  cpu time      0.0298: real time      0.0299
    CHARGE:  cpu time      0.2728: real time      0.2742
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time     11.4581: real time     11.5355

 eigenvalue-minimisations  :  6206
 total energy-change (2. order) : 0.3326717E+02  (-0.1449330E+02)
 number of electron    1032.0001644 magnetization 
 augmentation part      245.8731563 magnetization 

 Broyden mixing:
  rms(total) = 0.39263E+01    rms(broyden)= 0.39259E+01
  rms(prec ) = 0.48200E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2078
  1.2078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387281.80492956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5473.02510231
  PAW double counting   =    157112.74984627  -154148.53850698
  entropy T*S    EENTRO =        -0.00804827
  eigenvalues    EBANDS =    -22508.79694817
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -590.03366278 eV

  energy without entropy =     -590.02561451  energy(sigma->0) =     -590.02963865


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




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


    POTLOK:  cpu time      0.0380: real time      0.0450
    SETDIJ:  cpu time      0.0072: real time      0.0072
    EDDIAG:  cpu time      4.9936: real time      5.0172
  RMM-DIIS:  cpu time      5.8313: real time      5.8639
    ORTHCH:  cpu time      1.2872: real time      1.2939
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.2623: real time      0.2635
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     12.4262: real time     12.4974

 eigenvalue-minimisations  :  7829
 total energy-change (2. order) :-0.2232752E+03  (-0.2082613E+02)
 number of electron    1032.0001668 magnetization 
 augmentation part      254.9951337 magnetization 

 Broyden mixing:
  rms(total) = 0.11112E+02    rms(broyden)= 0.11111E+02
  rms(prec ) = 0.20633E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7361
  1.2776  0.1947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -386433.06439368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.92509582
  PAW double counting   =    162836.33502948  -159905.31423480
  entropy T*S    EENTRO =        -0.00367088
  eigenvalues    EBANDS =    -23535.52648768
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -813.30884012 eV

  energy without entropy =     -813.30516924  energy(sigma->0) =     -813.30700468


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




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


    POTLOK:  cpu time      0.0417: real time      0.0424
    SETDIJ:  cpu time      0.0060: real time      0.0060
    EDDIAG:  cpu time      4.6670: real time      4.6891
  RMM-DIIS:  cpu time      4.8897: real time      4.9167
    ORTHCH:  cpu time      1.3350: real time      1.3429
       DOS:  cpu time      0.0137: real time      0.0137
    CHARGE:  cpu time      0.2616: real time      0.2629
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     11.2174: real time     11.2764

 eigenvalue-minimisations  :  6512
 total energy-change (2. order) : 0.1756698E+03  (-0.6340310E+01)
 number of electron    1032.0001706 magnetization 
 augmentation part      250.3755720 magnetization 

 Broyden mixing:
  rms(total) = 0.60465E+01    rms(broyden)= 0.60453E+01
  rms(prec ) = 0.12560E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5430
  1.2845  0.2358  0.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387073.20589526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5461.67618293
  PAW double counting   =    164022.43648576  -161086.03748087
  entropy T*S    EENTRO =        -0.00252056
  eigenvalues    EBANDS =    -22725.84563132
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.63903771 eV

  energy without entropy =     -637.63651715  energy(sigma->0) =     -637.63777743


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




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


    POTLOK:  cpu time      0.0334: real time      0.0422
    SETDIJ:  cpu time      0.0058: real time      0.0059
    EDDIAG:  cpu time      4.9663: real time      4.9954
  RMM-DIIS:  cpu time      5.0798: real time      5.1088
    ORTHCH:  cpu time      1.3638: real time      1.4242
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      0.2648: real time      0.2661
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     11.7353: real time     11.8642

 eigenvalue-minimisations  :  6837
 total energy-change (2. order) : 0.5767170E+02  (-0.2449793E+01)
 number of electron    1032.0001678 magnetization 
 augmentation part      247.7638993 magnetization 

 Broyden mixing:
  rms(total) = 0.10752E+01    rms(broyden)= 0.10732E+01
  rms(prec ) = 0.14442E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5450
  1.3070  0.5784  0.1944  0.1001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387322.27901994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5462.25801127
  PAW double counting   =    164402.27737695  -161462.62583689
  entropy T*S    EENTRO =        -0.00608091
  eigenvalues    EBANDS =    -22422.93160863
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.96733653 eV

  energy without entropy =     -579.96125562  energy(sigma->0) =     -579.96429608


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




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


    POTLOK:  cpu time      0.0374: real time      0.0431
    SETDIJ:  cpu time      0.0060: real time      0.0060
    EDDIAG:  cpu time      4.8876: real time      4.9136
  RMM-DIIS:  cpu time      5.7523: real time      5.7818
    ORTHCH:  cpu time      1.5328: real time      1.5402
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.2598: real time      0.2611
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     12.4834: real time     12.5534

 eigenvalue-minimisations  :  7737
 total energy-change (2. order) :-0.7022975E-01  (-0.7488934E+00)
 number of electron    1032.0001669 magnetization 
 augmentation part      248.1349008 magnetization 

 Broyden mixing:
  rms(total) = 0.10452E+01    rms(broyden)= 0.10451E+01
  rms(prec ) = 0.14209E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5186
  1.3120  0.7002  0.0977  0.1855  0.2977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387269.26846656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5461.27416091
  PAW double counting   =    165021.15040081  -162082.33981762
  entropy T*S    EENTRO =        -0.00743638
  eigenvalues    EBANDS =    -22474.18622907
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.03756629 eV

  energy without entropy =     -580.03012991  energy(sigma->0) =     -580.03384810


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




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


    POTLOK:  cpu time      0.0408: real time      0.0414
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.0166: real time      5.0445
  RMM-DIIS:  cpu time      4.9232: real time      4.9499
    ORTHCH:  cpu time      1.3202: real time      1.3270
       DOS:  cpu time      0.0205: real time      0.0215
    CHARGE:  cpu time      0.2678: real time      0.2692
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     11.5962: real time     11.6606

 eigenvalue-minimisations  :  6667
 total energy-change (2. order) : 0.1180003E+01  (-0.1886168E+00)
 number of electron    1032.0001679 magnetization 
 augmentation part      248.2419944 magnetization 

 Broyden mixing:
  rms(total) = 0.43294E+00    rms(broyden)= 0.43281E+00
  rms(prec ) = 0.48654E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  1.3345  1.3345  0.8671  0.0975  0.1958  0.2367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387260.06566957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.77522930
  PAW double counting   =    165362.52368849  -162423.60032293
  entropy T*S    EENTRO =        -0.00406366
  eigenvalues    EBANDS =    -22481.82624625
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.85756301 eV

  energy without entropy =     -578.85349934  energy(sigma->0) =     -578.85553118


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




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


    POTLOK:  cpu time      0.0434: real time      0.0440
    SETDIJ:  cpu time      0.0061: real time      0.0062
    EDDIAG:  cpu time      4.9827: real time      5.0084
  RMM-DIIS:  cpu time      5.7188: real time      5.7497
    ORTHCH:  cpu time      1.3929: real time      1.3997
       DOS:  cpu time      0.0153: real time      0.0154
    CHARGE:  cpu time      0.2688: real time      0.2702
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     12.4294: real time     12.4950

 eigenvalue-minimisations  :  7501
 total energy-change (2. order) :-0.2216044E+00  (-0.9473265E-01)
 number of electron    1032.0001675 magnetization 
 augmentation part      248.3708563 magnetization 

 Broyden mixing:
  rms(total) = 0.55358E+00    rms(broyden)= 0.55355E+00
  rms(prec ) = 0.75708E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  1.5252  1.5252  0.8231  0.0975  0.1959  0.2780  0.2309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387298.21582548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.12074849
  PAW double counting   =    165890.10673230  -162949.14093995
  entropy T*S    EENTRO =        -0.00426822
  eigenvalues    EBANDS =    -22445.28543617
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.07916741 eV

  energy without entropy =     -579.07489919  energy(sigma->0) =     -579.07703330


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




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


    POTLOK:  cpu time      0.0381: real time      0.0429
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1382: real time      5.1633
  RMM-DIIS:  cpu time      5.3682: real time      5.3961
    ORTHCH:  cpu time      1.5468: real time      1.5549
       DOS:  cpu time      0.0143: real time      0.0144
    CHARGE:  cpu time      0.2629: real time      0.2642
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     12.3757: real time     12.4431

 eigenvalue-minimisations  :  7050
 total energy-change (2. order) : 0.3074140E+00  (-0.4999981E-01)
 number of electron    1032.0001674 magnetization 
 augmentation part      248.3717579 magnetization 

 Broyden mixing:
  rms(total) = 0.24223E+00    rms(broyden)= 0.24216E+00
  rms(prec ) = 0.33552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  1.7928  1.5078  0.7483  0.7483  0.0975  0.2400  0.1988  0.1879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387326.39487685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.01545871
  PAW double counting   =    166107.19883079  -163164.95980413
  entropy T*S    EENTRO =        -0.00423146
  eigenvalues    EBANDS =    -22417.96695210
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.77175342 eV

  energy without entropy =     -578.76752196  energy(sigma->0) =     -578.76963769


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




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


    POTLOK:  cpu time      0.0408: real time      0.0417
    SETDIJ:  cpu time      0.0059: real time      0.0060
    EDDIAG:  cpu time      4.9014: real time      4.9254
  RMM-DIIS:  cpu time      6.0178: real time      6.0523
    ORTHCH:  cpu time      1.3396: real time      1.3950
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.2712: real time      0.2727
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     12.5832: real time     12.6994

 eigenvalue-minimisations  :  7984
 total energy-change (2. order) : 0.2572505E-01  (-0.2143061E-01)
 number of electron    1032.0001674 magnetization 
 augmentation part      248.3303377 magnetization 

 Broyden mixing:
  rms(total) = 0.21313E+00    rms(broyden)= 0.21309E+00
  rms(prec ) = 0.27615E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  1.9270  1.4458  0.8087  0.8087  0.0975  0.2907  0.2418  0.1911  0.1855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387368.90106396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.23209802
  PAW double counting   =    166260.08764496  -163316.28408699
  entropy T*S    EENTRO =        -0.00543829
  eigenvalues    EBANDS =    -22377.21500372
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.74602837 eV

  energy without entropy =     -578.74059007  energy(sigma->0) =     -578.74330922


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




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


    POTLOK:  cpu time      0.0364: real time      0.0429
    SETDIJ:  cpu time      0.0210: real time      0.0211
    EDDIAG:  cpu time      5.0098: real time      5.0344
  RMM-DIIS:  cpu time      5.1838: real time      5.2118
    ORTHCH:  cpu time      1.5012: real time      1.5079
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      0.2618: real time      0.2631
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     12.0261: real time     12.0934

 eigenvalue-minimisations  :  7040
 total energy-change (2. order) : 0.4875835E-01  (-0.8641097E-02)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.3021080 magnetization 

 Broyden mixing:
  rms(total) = 0.93212E-01    rms(broyden)= 0.93191E-01
  rms(prec ) = 0.12221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  2.0628  1.3488  0.9915  0.9915  0.6212  0.0975  0.2545  0.2351  0.1958  0.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387390.32387884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.36448109
  PAW double counting   =    166310.25457499  -163365.82672628
  entropy T*S    EENTRO =        -0.00510971
  eigenvalues    EBANDS =    -22356.50043289
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.69727002 eV

  energy without entropy =     -578.69216031  energy(sigma->0) =     -578.69471517


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




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


    POTLOK:  cpu time      0.0351: real time      0.0449
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      4.9319: real time      4.9551
  RMM-DIIS:  cpu time      5.5819: real time      5.6061
    ORTHCH:  cpu time      1.3201: real time      1.3258
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      0.2546: real time      0.2558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     12.1424: real time     12.2066

 eigenvalue-minimisations  :  7598
 total energy-change (2. order) :-0.7180057E-02  (-0.5351844E-02)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2616240 magnetization 

 Broyden mixing:
  rms(total) = 0.12773E+00    rms(broyden)= 0.12772E+00
  rms(prec ) = 0.17307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7202
  2.2702  1.3522  1.3522  1.0354  0.7223  0.0975  0.2778  0.2426  0.1961  0.1961
  0.1793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387417.20096025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.52190179
  PAW double counting   =    166363.62906398  -163418.56683286
  entropy T*S    EENTRO =        -0.00483523
  eigenvalues    EBANDS =    -22330.42260912
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.70445008 eV

  energy without entropy =     -578.69961485  energy(sigma->0) =     -578.70203246


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




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


    POTLOK:  cpu time      0.0341: real time      0.0439
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      4.6649: real time      4.6869
  RMM-DIIS:  cpu time      5.1872: real time      5.2121
    ORTHCH:  cpu time      1.3557: real time      1.3619
       DOS:  cpu time      0.0350: real time      0.0351
    CHARGE:  cpu time      0.2854: real time      0.2867
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     11.5706: real time     11.6350

 eigenvalue-minimisations  :  6889
 total energy-change (2. order) : 0.2391144E-01  (-0.2671365E-02)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2307508 magnetization 

 Broyden mixing:
  rms(total) = 0.37355E-01    rms(broyden)= 0.37335E-01
  rms(prec ) = 0.54586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  2.2764  1.4567  1.4567  0.9148  0.7526  0.4815  0.0975  0.2769  0.2360  0.2013
  0.1925  0.1783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387448.37452508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66327185
  PAW double counting   =    166419.48215198  -163473.82923282
  entropy T*S    EENTRO =        -0.00521992
  eigenvalues    EBANDS =    -22299.95680628
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68053863 eV

  energy without entropy =     -578.67531872  energy(sigma->0) =     -578.67792868


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




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


    POTLOK:  cpu time      0.0400: real time      0.0465
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      5.1810: real time      5.2073
  RMM-DIIS:  cpu time      5.9858: real time      6.0174
    ORTHCH:  cpu time      1.3384: real time      1.3444
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2632: real time      0.2644
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     12.8191: real time     12.8908

 eigenvalue-minimisations  :  8012
 total energy-change (2. order) : 0.3872073E-03  (-0.1177984E-02)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2327189 magnetization 

 Broyden mixing:
  rms(total) = 0.43217E-01    rms(broyden)= 0.43211E-01
  rms(prec ) = 0.60138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  2.0983  1.9835  1.4532  0.9371  0.9371  0.7074  0.0975  0.2835  0.2357  0.2177
  0.1927  0.1927  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387457.72517907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.65137309
  PAW double counting   =    166421.34985066  -163475.72595567
  entropy T*S    EENTRO =        -0.00531629
  eigenvalues    EBANDS =    -22290.56474577
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68015143 eV

  energy without entropy =     -578.67483514  energy(sigma->0) =     -578.67749328


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




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


    POTLOK:  cpu time      0.0358: real time      0.0434
    SETDIJ:  cpu time      0.0060: real time      0.0060
    EDDIAG:  cpu time      4.6108: real time      4.6337
  RMM-DIIS:  cpu time      5.2220: real time      5.2499
    ORTHCH:  cpu time      1.3726: real time      1.4389
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      0.2594: real time      0.2608
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     11.5190: real time     11.6451

 eigenvalue-minimisations  :  7031
 total energy-change (2. order) : 0.2903797E-02  (-0.5577972E-03)
 number of electron    1032.0001674 magnetization 
 augmentation part      248.2448020 magnetization 

 Broyden mixing:
  rms(total) = 0.26797E-01    rms(broyden)= 0.26793E-01
  rms(prec ) = 0.39586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  2.1736  2.1736  1.3591  0.9697  0.9697  0.7126  0.3988  0.0975  0.2708  0.2426
  0.2094  0.1983  0.1880  0.1778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387473.97804099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.61354107
  PAW double counting   =    166412.33073271  -163466.83359929
  entropy T*S    EENTRO =        -0.00525768
  eigenvalues    EBANDS =    -22274.14444507
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.67724763 eV

  energy without entropy =     -578.67198995  energy(sigma->0) =     -578.67461879


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




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


    POTLOK:  cpu time      0.0344: real time      0.0417
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      4.7372: real time      4.7596
  RMM-DIIS:  cpu time      5.5813: real time      5.6116
    ORTHCH:  cpu time      1.2603: real time      1.2663
       DOS:  cpu time      0.0414: real time      0.0416
    CHARGE:  cpu time      0.2580: real time      0.2593
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     11.9206: real time     11.9881

 eigenvalue-minimisations  :  7446
 total energy-change (2. order) : 0.6891111E-03  (-0.3132917E-03)
 number of electron    1032.0001674 magnetization 
 augmentation part      248.2474083 magnetization 

 Broyden mixing:
  rms(total) = 0.20593E-01    rms(broyden)= 0.20590E-01
  rms(prec ) = 0.31267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.3533  2.3533  1.1105  1.1105  1.0839  1.0839  0.7137  0.0975  0.2816  0.2464
  0.2373  0.2017  0.1934  0.1775  0.1853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387481.80618132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.61545158
  PAW double counting   =    166401.71373339  -163456.23291180
  entropy T*S    EENTRO =        -0.00528209
  eigenvalues    EBANDS =    -22266.30118990
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.67655852 eV

  energy without entropy =     -578.67127643  energy(sigma->0) =     -578.67391747


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




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


    POTLOK:  cpu time      0.0385: real time      0.0447
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.0252: real time      5.0507
  RMM-DIIS:  cpu time      5.4655: real time      5.4950
    ORTHCH:  cpu time      1.3709: real time      1.3774
       DOS:  cpu time      0.0132: real time      0.0133
    CHARGE:  cpu time      0.2620: real time      0.2634
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     12.1829: real time     12.2520

 eigenvalue-minimisations  :  7347
 total energy-change (2. order) :-0.2249117E-03  (-0.2582315E-03)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2462093 magnetization 

 Broyden mixing:
  rms(total) = 0.23941E-01    rms(broyden)= 0.23938E-01
  rms(prec ) = 0.33603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.4893  2.4893  1.2379  1.2379  1.0861  1.0861  0.7134  0.0975  0.2971  0.2603
  0.2441  0.2240  0.1958  0.1958  0.1809  0.1764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387496.66510629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.65194591
  PAW double counting   =    166375.83215948  -163430.29505347
  entropy T*S    EENTRO =        -0.00536793
  eigenvalues    EBANDS =    -22251.53518275
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.67678343 eV

  energy without entropy =     -578.67141550  energy(sigma->0) =     -578.67409946


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




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


    POTLOK:  cpu time      0.0363: real time      0.0429
    SETDIJ:  cpu time      0.0058: real time      0.0059
    EDDIAG:  cpu time      4.8752: real time      4.9012
  RMM-DIIS:  cpu time      5.4564: real time      5.4863
    ORTHCH:  cpu time      1.3676: real time      1.3741
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.2623: real time      0.2636
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     12.0138: real time     12.0842

 eigenvalue-minimisations  :  7143
 total energy-change (2. order) : 0.2818487E-03  (-0.1469199E-03)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2443028 magnetization 

 Broyden mixing:
  rms(total) = 0.10492E-01    rms(broyden)= 0.10488E-01
  rms(prec ) = 0.16313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.7585  2.7585  1.3132  1.3132  1.0838  1.0838  0.8228  0.7321  0.0975  0.2841
  0.2679  0.2379  0.2096  0.1945  0.1945  0.1804  0.1765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387505.60710034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66959110
  PAW double counting   =    166361.82750025  -163416.27074469
  entropy T*S    EENTRO =        -0.00531126
  eigenvalues    EBANDS =    -22242.63025827
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.67650158 eV

  energy without entropy =     -578.67119033  energy(sigma->0) =     -578.67384595


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




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


    POTLOK:  cpu time      0.0354: real time      0.0429
    SETDIJ:  cpu time      0.0058: real time      0.0059
    EDDIAG:  cpu time      4.8604: real time      4.8845
  RMM-DIIS:  cpu time      5.6011: real time      5.6317
    ORTHCH:  cpu time      1.4267: real time      1.4345
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.2742: real time      0.2756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     12.2096: real time     12.2811

 eigenvalue-minimisations  :  7499
 total energy-change (2. order) :-0.1394678E-02  (-0.1478625E-03)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2462341 magnetization 

 Broyden mixing:
  rms(total) = 0.15852E-01    rms(broyden)= 0.15851E-01
  rms(prec ) = 0.21213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  3.6448  2.4803  1.4058  1.3197  1.3197  0.9648  0.9648  0.7211  0.0975  0.2891
  0.2765  0.2404  0.2404  0.2086  0.1956  0.1919  0.1797  0.1762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387519.12207960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66777985
  PAW double counting   =    166345.78325013  -163400.29686040
  entropy T*S    EENTRO =        -0.00537257
  eigenvalues    EBANDS =    -22229.04443529
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.67789626 eV

  energy without entropy =     -578.67252369  energy(sigma->0) =     -578.67520997


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




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


    POTLOK:  cpu time      0.0358: real time      0.0441
    SETDIJ:  cpu time      0.0058: real time      0.0059
    EDDIAG:  cpu time      4.6819: real time      4.7044
  RMM-DIIS:  cpu time      5.0751: real time      5.1022
    ORTHCH:  cpu time      1.2944: real time      1.3372
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.2607: real time      0.2621
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     11.3611: real time     11.4633

 eigenvalue-minimisations  :  6861
 total energy-change (2. order) :-0.6887105E-03  (-0.7161074E-04)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2464095 magnetization 

 Broyden mixing:
  rms(total) = 0.65264E-02    rms(broyden)= 0.65246E-02
  rms(prec ) = 0.93782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  3.9473  2.4502  1.5572  1.2878  1.2878  0.9575  0.9575  0.7444  0.6427  0.0975
  0.2876  0.2684  0.2406  0.2254  0.2044  0.1952  0.1925  0.1762  0.1799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387525.80088400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66648749
  PAW double counting   =    166338.57083337  -163393.12364992
  entropy T*S    EENTRO =        -0.00533952
  eigenvalues    EBANDS =    -22222.32585400
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.67858497 eV

  energy without entropy =     -578.67324545  energy(sigma->0) =     -578.67591521


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




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


    POTLOK:  cpu time      0.0373: real time      0.0460
    SETDIJ:  cpu time      0.0060: real time      0.0061
    EDDIAG:  cpu time      4.8673: real time      4.8928
  RMM-DIIS:  cpu time      4.9588: real time      4.9852
    ORTHCH:  cpu time      1.3840: real time      1.3904
       DOS:  cpu time      0.0304: real time      0.0305
    CHARGE:  cpu time      0.2731: real time      0.2743
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     11.5596: real time     11.6280

 eigenvalue-minimisations  :  6093
 total energy-change (2. order) :-0.7040540E-03  (-0.3026357E-04)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2461802 magnetization 

 Broyden mixing:
  rms(total) = 0.67821E-02    rms(broyden)= 0.67814E-02
  rms(prec ) = 0.95992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8830
  4.4886  2.4273  2.0038  1.2985  1.2985  1.2375  0.9434  0.9434  0.7159  0.0975
  0.2904  0.2726  0.2513  0.2421  0.2088  0.2018  0.1762  0.1794  0.1913  0.1913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387527.88205200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66775593
  PAW double counting   =    166336.96033104  -163391.52402655
  entropy T*S    EENTRO =        -0.00535820
  eigenvalues    EBANDS =    -22220.23576088
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.67928902 eV

  energy without entropy =     -578.67393083  energy(sigma->0) =     -578.67660992


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




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


    POTLOK:  cpu time      0.0366: real time      0.0447
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0914: real time      5.1149
  RMM-DIIS:  cpu time      4.7446: real time      4.7704
    ORTHCH:  cpu time      1.3982: real time      1.4044
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      0.2758: real time      0.2772
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     11.5660: real time     11.6310

 eigenvalue-minimisations  :  5546
 total energy-change (2. order) :-0.1076478E-02  (-0.1688306E-04)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2456795 magnetization 

 Broyden mixing:
  rms(total) = 0.40248E-02    rms(broyden)= 0.40241E-02
  rms(prec ) = 0.54992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8854
  4.8162  2.4913  2.1143  1.3056  1.3056  1.2595  0.9580  0.9580  0.7157  0.3888
  0.0975  0.2879  0.2726  0.2474  0.2328  0.2107  0.1947  0.1947  0.1863  0.1758
  0.1797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387530.20766101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66963627
  PAW double counting   =    166335.48159077  -163390.05854147
  entropy T*S    EENTRO =        -0.00534962
  eigenvalues    EBANDS =    -22217.89986207
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68036550 eV

  energy without entropy =     -578.67501588  energy(sigma->0) =     -578.67769069


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




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


    POTLOK:  cpu time      0.0423: real time      0.0429
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      4.7172: real time      4.7381
  RMM-DIIS:  cpu time      4.3330: real time      4.3531
    ORTHCH:  cpu time      1.2655: real time      1.2705
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      0.2574: real time      0.2584
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     10.6355: real time     10.6834

 eigenvalue-minimisations  :  5591
 total energy-change (2. order) :-0.4856645E-03  (-0.9015800E-05)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2456159 magnetization 

 Broyden mixing:
  rms(total) = 0.35654E-02    rms(broyden)= 0.35649E-02
  rms(prec ) = 0.47398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9148
  5.4005  2.6594  2.1183  1.2682  1.2682  1.2825  0.9593  0.9593  0.9682  0.7180
  0.0975  0.2921  0.2770  0.2615  0.2366  0.2248  0.2066  0.1955  0.1928  0.1760
  0.1793  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387531.04404368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66852826
  PAW double counting   =    166335.03648065  -163389.62202582
  entropy T*S    EENTRO =        -0.00534936
  eigenvalues    EBANDS =    -22217.05426283
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68085117 eV

  energy without entropy =     -578.67550181  energy(sigma->0) =     -578.67817649


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




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


    POTLOK:  cpu time      0.0360: real time      0.0445
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      4.8293: real time      4.8505
  RMM-DIIS:  cpu time      3.5137: real time      3.5339
    ORTHCH:  cpu time      1.3097: real time      1.3156
       DOS:  cpu time      0.0233: real time      0.0234
    CHARGE:  cpu time      0.2823: real time      0.2836
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     10.0026: real time     10.0598

 eigenvalue-minimisations  :  4541
 total energy-change (2. order) :-0.5645331E-03  (-0.5461139E-05)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2456340 magnetization 

 Broyden mixing:
  rms(total) = 0.23391E-02    rms(broyden)= 0.23388E-02
  rms(prec ) = 0.31150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9088
  5.6091  2.7136  2.1398  1.2587  1.2587  1.2751  1.1882  0.9355  0.9355  0.7171
  0.3665  0.0975  0.2877  0.2746  0.2501  0.2426  0.2193  0.2070  0.1950  0.1930
  0.1759  0.1827  0.1791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387531.97488948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66623116
  PAW double counting   =    166334.85337877  -163389.44733978
  entropy T*S    EENTRO =        -0.00534596
  eigenvalues    EBANDS =    -22216.11327204
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68141570 eV

  energy without entropy =     -578.67606974  energy(sigma->0) =     -578.67874272


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




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


    POTLOK:  cpu time      0.0345: real time      0.0406
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      4.8941: real time      4.9182
  RMM-DIIS:  cpu time      3.1545: real time      3.1708
    ORTHCH:  cpu time      1.2384: real time      1.2442
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.2617: real time      0.2630
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      9.5965: real time      9.6501

 eigenvalue-minimisations  :  4011
 total energy-change (2. order) :-0.1586486E-03  (-0.2236800E-05)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2454566 magnetization 

 Broyden mixing:
  rms(total) = 0.15893E-02    rms(broyden)= 0.15891E-02
  rms(prec ) = 0.21721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9595
  6.1122  2.9443  2.2583  1.4726  1.4726  1.2581  1.2581  0.9685  0.9685  0.8630
  0.7182  0.0975  0.2916  0.2795  0.2619  0.2395  0.2317  0.2090  0.1987  0.1937
  0.1937  0.1759  0.1814  0.1790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387532.18111581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66645478
  PAW double counting   =    166335.27044086  -163389.86230752
  entropy T*S    EENTRO =        -0.00535387
  eigenvalues    EBANDS =    -22215.90951441
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68157435 eV

  energy without entropy =     -578.67622048  energy(sigma->0) =     -578.67889741


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




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


    POTLOK:  cpu time      0.0466: real time      0.0474
    SETDIJ:  cpu time      0.0060: real time      0.0060
    EDDIAG:  cpu time      4.8444: real time      4.8670
  RMM-DIIS:  cpu time      3.3238: real time      3.3415
    ORTHCH:  cpu time      1.2523: real time      1.2882
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.2578: real time      0.2591
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.7391: real time      9.8175

 eigenvalue-minimisations  :  4175
 total energy-change (2. order) :-0.2901258E-03  (-0.3251104E-05)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2450323 magnetization 

 Broyden mixing:
  rms(total) = 0.17406E-02    rms(broyden)= 0.17404E-02
  rms(prec ) = 0.23088E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9692
  6.4300  3.2297  2.3465  1.7847  1.3837  1.2599  1.2599  0.9570  0.9570  0.9213
  0.7181  0.0975  0.2951  0.2880  0.2623  0.2590  0.2389  0.2212  0.2090  0.1951
  0.1932  0.1886  0.1759  0.1804  0.1779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387532.40942410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66827776
  PAW double counting   =    166336.77921423  -163391.36025557
  entropy T*S    EENTRO =        -0.00534826
  eigenvalues    EBANDS =    -22215.69415017
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68186447 eV

  energy without entropy =     -578.67651622  energy(sigma->0) =     -578.67919035


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




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


    POTLOK:  cpu time      0.0392: real time      0.0445
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      4.6596: real time      4.6810
  RMM-DIIS:  cpu time      3.0623: real time      3.0782
    ORTHCH:  cpu time      1.2047: real time      1.2104
       DOS:  cpu time      0.0043: real time      0.0044
    CHARGE:  cpu time      0.2650: real time      0.2664
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      9.2433: real time      9.2932

 eigenvalue-minimisations  :  3959
 total energy-change (2. order) :-0.1044250E-03  (-0.1942590E-05)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2448630 magnetization 

 Broyden mixing:
  rms(total) = 0.47003E-03    rms(broyden)= 0.46977E-03
  rms(prec ) = 0.59702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9725
  6.5432  3.3853  2.3717  1.8748  1.3842  1.2706  1.2706  0.9689  0.9689  0.7855
  0.7855  0.7102  0.0975  0.2940  0.2801  0.2705  0.2467  0.2386  0.2215  0.2071
  0.1942  0.1942  0.1868  0.1758  0.1797  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387532.48068230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66897002
  PAW double counting   =    166337.70995001  -163392.28579792
  entropy T*S    EENTRO =        -0.00535012
  eigenvalues    EBANDS =    -22215.62888021
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68196890 eV

  energy without entropy =     -578.67661878  energy(sigma->0) =     -578.67929384


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




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


    POTLOK:  cpu time      0.0390: real time      0.0437
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      4.7865: real time      4.8092
  RMM-DIIS:  cpu time      2.7637: real time      2.7781
    ORTHCH:  cpu time      1.2823: real time      1.2884
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      0.2603: real time      0.2616
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.1502: real time      9.1997

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.2943346E-04  (-0.5838288E-06)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2449763 magnetization 

 Broyden mixing:
  rms(total) = 0.59589E-03    rms(broyden)= 0.59583E-03
  rms(prec ) = 0.80786E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9782
  6.6551  3.5667  2.4041  1.9537  1.3880  1.3194  1.3194  1.0678  1.0678  0.8837
  0.8837  0.7157  0.0975  0.2952  0.2829  0.2718  0.2518  0.2372  0.2270  0.2108
  0.2068  0.1940  0.1940  0.1851  0.1799  0.1759  0.1771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387532.48964983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66827478
  PAW double counting   =    166338.16880143  -163392.74491957
  entropy T*S    EENTRO =        -0.00535091
  eigenvalues    EBANDS =    -22215.61897586
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68199833 eV

  energy without entropy =     -578.67664743  energy(sigma->0) =     -578.67932288


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




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


    POTLOK:  cpu time      0.0353: real time      0.0415
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      4.8074: real time      4.8307
  RMM-DIIS:  cpu time      2.5738: real time      2.5883
    ORTHCH:  cpu time      1.3519: real time      1.3594
       DOS:  cpu time      0.0122: real time      0.0123
    CHARGE:  cpu time      0.2709: real time      0.2724
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      9.0612: real time      9.1144

 eigenvalue-minimisations  :  2382
 total energy-change (2. order) :-0.2225550E-04  (-0.4817908E-06)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2450863 magnetization 

 Broyden mixing:
  rms(total) = 0.23188E-03    rms(broyden)= 0.23182E-03
  rms(prec ) = 0.30832E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9788
  6.7393  3.6406  2.4280  1.9834  1.3750  1.3750  1.3944  1.1180  1.1180  0.8949
  0.8949  0.7158  0.5528  0.0975  0.2948  0.2835  0.2699  0.2524  0.2393  0.2237
  0.2084  0.2008  0.1942  0.1942  0.1854  0.1797  0.1757  0.1774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387532.50182951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66751006
  PAW double counting   =    166338.59869306  -163393.17517880
  entropy T*S    EENTRO =        -0.00534930
  eigenvalues    EBANDS =    -22215.60568772
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68202059 eV

  energy without entropy =     -578.67667129  energy(sigma->0) =     -578.67934594


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




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


    POTLOK:  cpu time      0.0382: real time      0.0459
    SETDIJ:  cpu time      0.0059: real time      0.0060
    EDDIAG:  cpu time      5.0525: real time      5.0772
  RMM-DIIS:  cpu time      2.3800: real time      2.3933
    ORTHCH:  cpu time      1.2349: real time      1.2410
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.7141: real time      8.7660

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.8314470E-05  (-0.2314720E-06)
 number of electron    1032.0001673 magnetization 
 augmentation part      248.2450863 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230454.58710222
  -Hartree energ DENC   =   -387532.52251686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66741091
  PAW double counting   =    166338.66904877  -163393.24501598
  entropy T*S    EENTRO =        -0.00535006
  eigenvalues    EBANDS =    -22215.58542731
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.68202890 eV

  energy without entropy =     -578.67667884  energy(sigma->0) =     -578.67935387


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




 average (electrostatic) potential at core
  the test charge radii are     0.9685  0.7089  0.5201
  (the norm of the test charge is              1.0000)
       1-110.9340       2-110.9294       3-110.9361       4-110.9225       5-110.9301
       6-110.9232       7-110.9470       8-110.9297       9-110.9350      10-110.9297
      11-110.9350      12-110.9285      13-110.9449      14-110.9513      15-110.9275
      16-110.9295      17-111.4143      18-111.4190      19-111.4390      20-111.4479
      21-111.4171      22-111.4335      23-111.4377      24-111.4387      25-111.4237
      26-111.4430      27-111.4187      28-111.4231      29-111.4184      30-111.4407
      31-111.4426      32-111.4365      33-111.4896      34-111.5136      35-111.4879
      36-111.4716      37-111.5046      38-111.4773      39-111.4620      40-111.4719
      41-111.5058      42-111.4893      43-111.5020      44-111.4737      45-111.4860
      46-111.4223      47-111.5109      48-111.4778      49-111.0263      50-111.0292
      51-110.9962      52-111.0113      53-111.0468      54-111.0355      55-111.0013
      56-111.0287      57-111.0169      58-111.0022      59-111.0213      60-111.0203
      61-111.2383      62-111.0050      63-110.9920      64-110.9975      65 -64.8368
      66 -34.7779      67 -34.7473      68 -32.9139
 
 
 
 E-fermi :   4.9947     XC(G=0):  -8.1709     alpha+bet :-10.8891

 Fermi energy:         4.9946667033

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.2732      2.00000
      2     -68.2235      2.00000
      3     -68.2210      2.00000
      4     -68.2122      2.00000
      5     -68.2099      2.00000
      6     -68.2071      2.00000
      7     -68.1959      2.00000
      8     -68.1639      2.00000
      9     -68.1560      2.00000
     10     -68.1537      2.00000
     11     -68.1520      2.00000
     12     -68.1448      2.00000
     13     -68.1415      2.00000
     14     -68.1411      2.00000
     15     -68.1370      2.00000
     16     -68.1298      2.00000
     17     -68.1201      2.00000
     18     -68.1143      2.00000
     19     -68.1116      2.00000
     20     -68.1097      2.00000
     21     -68.1085      2.00000
     22     -68.1029      2.00000
     23     -68.0905      2.00000
     24     -68.0830      2.00000
     25     -68.0807      2.00000
     26     -68.0784      2.00000
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    559       5.9514      0.00000
    560       5.9578      0.00000
    561       5.9648      0.00000
    562       5.9798      0.00000
    563       5.9978      0.00000
    564       6.0022      0.00000
    565       6.0176      0.00000
    566       6.0380      0.00000
    567       6.0568      0.00000
    568       6.0658      0.00000
    569       6.0794      0.00000
    570       6.1103      0.00000
    571       6.1284      0.00000
    572       6.1362      0.00000
    573       6.1444      0.00000
    574       6.1485      0.00000
    575       6.1521      0.00000
    576       6.1550      0.00000
    577       6.2336      0.00000
    578       6.2484      0.00000
    579       6.2555      0.00000
    580       6.2903      0.00000
    581       6.2931      0.00000
    582       6.3017      0.00000
    583       6.3585      0.00000
    584       6.3943      0.00000
    585       6.3996      0.00000
    586       6.4080      0.00000
    587       6.4126      0.00000
    588       6.4173      0.00000
    589       6.5414      0.00000
    590       6.5546      0.00000
    591       6.5618      0.00000
    592       6.5828      0.00000
    593       6.6378      0.00000
    594       6.6443      0.00000
    595       6.6677      0.00000
    596       6.9487      0.00000
    597       6.9908      0.00000
    598       7.0003      0.00000
    599       7.0060      0.00000
    600       7.0107      0.00000
    601       7.0165      0.00000
    602       7.1459      0.00000
    603       7.1912      0.00000
    604       7.2368      0.00000
    605       7.2640      0.00000
    606       7.2732      0.00000
    607       7.2968      0.00000
    608       7.3009      0.00000
    609       7.3115      0.00000
    610       7.3270      0.00000
    611       7.3814      0.00000
    612       7.3951      0.00000
    613       7.5301      0.00000
    614       8.1538      0.00000
    615       8.2949      0.00000
    616       8.3243      0.00000
    617       8.3354      0.00000
    618       8.3886      0.00000
    619       8.6857      0.00000
    620       8.6970      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
-20.869   0.000  -0.002  11.315  -0.000   0.001  -0.000   0.020
  0.000 -20.890   0.000  -0.000  11.330  -0.000  -0.000   0.001
 -0.002   0.000 -20.870   0.001  -0.000  11.316   0.002  -0.000
 11.315  -0.000   0.001   7.475  -0.000  -0.001   0.000  -0.009
 -0.000  11.330  -0.000  -0.000   7.472   0.000  -0.000  -0.001
  0.001  -0.000  11.316  -0.001   0.000   7.474  -0.001  -0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.001  -2.155   0.000
  0.020   0.001  -0.000  -0.009  -0.001  -0.000   0.000  -2.159
 -0.000   0.017   0.000   0.000  -0.009  -0.000   0.000   0.000
 -0.000  -0.000   0.020  -0.000   0.000  -0.009  -0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.001  -2.287   0.000
  0.023   0.001  -0.000  -0.011  -0.001  -0.000   0.000  -2.291
 -0.000   0.020   0.000   0.000  -0.010  -0.000   0.000   0.000
 -0.000  -0.000   0.023  -0.000   0.000  -0.011  -0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001   0.036  -0.000  -0.001  -0.016   0.001  -0.001   0.000
 -0.000  -0.004   0.000   0.000  -0.003  -0.000   0.001  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000   0.000  -0.022  -0.000   0.000  -0.000   0.005  -0.000  -0.000  -0.003   0.000  -0.007   0.000  -0.000   0.003
 -0.000   1.994   0.000  -0.000  -0.018  -0.000  -0.000   0.001  -0.004  -0.000   0.000   0.000  -0.001  -0.007   0.000  -0.000
  0.000   0.000   1.993   0.000  -0.000  -0.022  -0.001  -0.000   0.000   0.005  -0.000   0.002  -0.000  -0.000  -0.007   0.000
 -0.022  -0.000   0.000   0.087   0.000  -0.000   0.000   0.114   0.000   0.000  -0.025   0.000  -0.103   0.000   0.000   0.018
 -0.000  -0.018  -0.000   0.000   0.053   0.000   0.000   0.000   0.202  -0.000   0.000   0.000  -0.001  -0.118   0.000  -0.000
  0.000  -0.000  -0.022  -0.000   0.000   0.087  -0.025   0.000  -0.000   0.114   0.000   0.018   0.000  -0.000  -0.104  -0.000
 -0.000  -0.000  -0.001   0.000   0.000  -0.025   4.457  -0.000  -0.000  -0.224   0.001  -2.106   0.000  -0.001   0.122  -0.001
  0.005   0.001  -0.000   0.114   0.000   0.000  -0.000   3.620   0.001  -0.002  -0.222   0.000  -1.560  -0.001   0.001   0.122
 -0.000  -0.004   0.000   0.000   0.202  -0.000  -0.000   0.001   4.022  -0.000   0.000  -0.000  -0.001  -1.868   0.000  -0.000
 -0.000  -0.000   0.005   0.000  -0.000   0.114  -0.224  -0.002  -0.000   3.618   0.001   0.123   0.001   0.000  -1.559  -0.000
 -0.003   0.000  -0.000  -0.025   0.000   0.000   0.001  -0.222   0.000   0.001   4.458  -0.001   0.122  -0.000  -0.000  -2.106
  0.000   0.000   0.002   0.000   0.000   0.018  -2.106   0.000  -0.000   0.123  -0.001   1.245  -0.001  -0.001  -0.043   0.002
 -0.007  -0.001  -0.000  -0.103  -0.001   0.000   0.000  -1.560  -0.001   0.001   0.122  -0.001   0.993   0.005  -0.006  -0.041
  0.000  -0.007  -0.000   0.000  -0.118  -0.000  -0.001  -0.001  -1.868   0.000  -0.000  -0.001   0.005   1.131  -0.000   0.000
 -0.000   0.000  -0.007   0.000   0.000  -0.104   0.122   0.001   0.000  -1.559  -0.000  -0.043  -0.006  -0.000   0.992   0.001
  0.003  -0.000   0.000   0.018  -0.000  -0.000  -0.001   0.122  -0.000  -0.000  -2.106   0.002  -0.041   0.000   0.001   1.247
  0.000  -0.001  -0.000   0.000  -0.002  -0.000  -0.001  -0.000   0.003   0.000  -0.001   0.001   0.000  -0.001  -0.000   0.001
 -0.000  -0.013   0.000   0.000   0.077   0.000   0.002  -0.000  -0.304  -0.001   0.001  -0.003   0.004   0.230   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.211   6.044   5.304  13.559
    3        2.211   6.044   5.304  13.559
    4        2.210   6.044   5.306  13.560
    5        2.211   6.044   5.304  13.559
    6        2.211   6.044   5.306  13.560
    7        2.211   6.044   5.303  13.558
    8        2.211   6.044   5.305  13.560
    9        2.212   6.044   5.303  13.558
   10        2.211   6.044   5.305  13.559
   11        2.211   6.044   5.303  13.559
   12        2.211   6.044   5.305  13.559
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.304  13.559
   16        2.211   6.044   5.305  13.560
   17        2.218   6.102   5.276  13.595
   18        2.218   6.101   5.274  13.594
   19        2.218   6.102   5.273  13.592
   20        2.218   6.102   5.270  13.589
   21        2.218   6.102   5.275  13.594
   22        2.218   6.102   5.273  13.593
   23        2.218   6.102   5.272  13.592
   24        2.218   6.102   5.273  13.593
   25        2.218   6.102   5.274  13.594
   26        2.218   6.102   5.272  13.592
   27        2.218   6.101   5.274  13.593
   28        2.218   6.101   5.274  13.593
   29        2.218   6.101   5.275  13.594
   30        2.218   6.102   5.272  13.592
   31        2.218   6.102   5.271  13.591
   32        2.218   6.102   5.273  13.592
   33        2.222   6.111   5.285  13.618
   34        2.223   6.112   5.283  13.619
   35        2.223   6.111   5.285  13.618
   36        2.222   6.109   5.283  13.614
   37        2.223   6.112   5.284  13.619
   38        2.222   6.110   5.286  13.618
   39        2.222   6.108   5.281  13.612
   40        2.222   6.110   5.286  13.617
   41        2.224   6.112   5.283  13.618
   42        2.222   6.111   5.282  13.615
   43        2.224   6.112   5.283  13.619
   44        2.222   6.110   5.284  13.616
   45        2.222   6.109   5.278  13.609
   46        2.221   6.107   5.285  13.613
   47        2.224   6.112   5.284  13.620
   48        2.222   6.110   5.285  13.616
   49        2.220   6.054   5.321  13.595
   50        2.219   6.053   5.318  13.589
   51        2.217   6.050   5.321  13.588
   52        2.215   6.049   5.337  13.601
   53        2.220   6.056   5.319  13.595
   54        2.218   6.053   5.316  13.588
   55        2.218   6.050   5.328  13.596
   56        2.218   6.052   5.317  13.588
   57        2.219   6.053   5.320  13.591
   58        2.205   6.046   5.336  13.587
   59        2.219   6.052   5.320  13.590
   60        2.218   6.052   5.318  13.588
   61        2.208   6.102   5.305  13.615
   62        2.212   6.051   5.324  13.587
   63        2.219   6.050   5.338  13.607
   64        2.213   6.052   5.324  13.589
   65        1.224   2.602   0.000   3.826
   66        0.633   0.084   0.000   0.717
   67        0.632   0.083   0.000   0.715
   68        0.440   0.028   0.000   0.468
--------------------------------------------------
tot        144.813 391.764 338.933 875.510
 
    CHARGE:  cpu time      0.2588: real time      0.2601
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      1.7441: real time      1.7539
    STRESS:  cpu time      4.9035: real time      4.9310
    FORCOR:  cpu time      0.0357: real time      0.0359
    FORHAR:  cpu time      0.0161: real time      0.0163
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3961.91577  3961.91577  3961.91577
  Ewald  323789.97500323802.39460************   -11.87553    -4.33845   -34.60603
  Hartree367545.28994367531.12074************     0.48395    -3.98413   -17.01897
  E(xc)   -5607.48028 -5607.30848 -5618.82134    -0.04458    -0.01791    -0.10498
  Local  ************************738238.77716     6.65578     7.85403    47.70070
  n-local  2352.53097  2352.65686  2308.98334     0.02329     0.08168    -0.33530
  augment  5363.25565  5363.42963  5348.96053    -0.01760    -0.10896     0.19526
  Kinetic 20424.93919 20413.49395 20421.39072     4.82561     0.74781     4.16447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -62.15714   -61.22326   -21.15628     0.05091     0.23407    -0.00485
  in kB     -55.42165   -54.58897   -18.86374     0.04540     0.20870    -0.00432
  external pressure =      -42.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1796.89
      direct lattice vectors                 reciprocal lattice vectors
    10.903400421  0.000000000  0.000000000     0.091714508  0.052951396  0.000000000
    -5.451700211  9.442621752  0.000000000     0.000000000  0.105902791  0.000000000
     0.000000000  0.000000000 17.452899933     0.000000000  0.000000000  0.057297068

  length of vectors
    10.903400421 10.903400421 17.452899933     0.105902791  0.105902791  0.057297068


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E-01 0.685E-01 0.550E+04   -.941E-01 0.342E-01 -.550E+04   0.112E-01 -.286E-01 -.326E+01   0.196E-02 0.180E-03 0.397E-02
   0.207E+00 0.819E+00 0.550E+04   -.210E+00 -.815E+00 -.550E+04   0.170E-01 -.123E-01 -.327E+01   0.117E-03 0.296E-02 0.220E-02
   0.197E+00 0.786E-01 0.550E+04   -.152E+00 -.130E+00 -.550E+04   -.964E-02 0.998E-02 -.326E+01   0.115E-02 -.312E-02 0.267E-02
   0.906E+00 0.760E+00 0.550E+04   -.835E+00 -.752E+00 -.549E+04   -.590E-01 0.393E-02 -.331E+01   0.274E-02 -.287E-02 0.210E-02
   -.695E-01 0.755E+00 0.550E+04   0.504E-01 -.732E+00 -.550E+04   0.158E-01 -.412E-01 -.326E+01   -.892E-03 0.190E-02 0.264E-03
   -.305E+00 -.263E+00 0.550E+04   0.273E+00 0.202E+00 -.550E+04   0.529E-01 0.575E-01 -.332E+01   -.116E-02 -.794E-03 0.189E-02
   -.942E-01 0.875E+00 0.550E+04   0.163E-01 -.881E+00 -.549E+04   0.375E-01 0.565E-02 -.334E+01   -.819E-03 -.299E-02 0.101E-02
   -.105E+01 0.304E+00 0.550E+04   0.990E+00 -.290E+00 -.550E+04   0.273E-01 0.106E-01 -.328E+01   -.307E-02 -.360E-02 -.153E-03
   -.675E+00 -.412E+00 0.550E+04   0.627E+00 0.405E+00 -.550E+04   0.290E-01 0.704E-02 -.324E+01   -.789E-03 -.745E-03 0.217E-03
   0.110E+01 -.265E+00 0.550E+04   -.111E+01 0.289E+00 -.550E+04   0.180E-01 -.255E-01 -.329E+01   0.335E-02 0.865E-05 0.477E-03
   -.770E+00 -.331E+00 0.550E+04   0.727E+00 0.308E+00 -.550E+04   0.269E-01 0.571E-02 -.326E+01   -.887E-03 0.452E-02 0.209E-02
   0.331E+00 0.162E+00 0.550E+04   -.309E+00 -.167E+00 -.550E+04   0.356E-01 0.281E-01 -.331E+01   0.151E-02 0.436E-02 0.174E-02
   0.541E+00 -.425E+00 0.550E+04   -.514E+00 0.335E+00 -.549E+04   -.245E-01 0.591E-01 -.332E+01   -.419E-03 -.166E-02 0.631E-03
   -.985E+00 -.455E+00 0.550E+04   0.102E+01 0.493E+00 -.549E+04   -.373E-01 -.237E-01 -.329E+01   -.217E-02 -.233E-02 0.261E-03
   0.657E+00 -.639E+00 0.550E+04   -.681E+00 0.607E+00 -.550E+04   0.125E-02 0.229E-01 -.326E+01   0.387E-03 0.178E-02 0.325E-03
   -.314E+00 -.113E+01 0.550E+04   0.283E+00 0.106E+01 -.550E+04   0.276E-01 0.245E-01 -.327E+01   -.100E-02 0.246E-02 0.184E-02
   -.345E+00 -.243E+00 0.190E+04   0.360E+00 0.225E+00 -.191E+04   -.210E-01 0.384E-02 0.412E+00   -.861E-03 0.475E-02 0.520E-02
   0.338E+00 0.248E+00 0.190E+04   -.319E+00 -.175E+00 -.191E+04   0.189E-02 -.337E-01 0.375E+00   -.339E-02 0.290E-02 0.108E-02
   0.464E+00 0.994E+00 0.190E+04   -.484E+00 -.104E+01 -.190E+04   0.174E-01 0.262E-01 0.374E+00   0.231E-02 -.436E-02 0.803E-02
   0.280E-01 0.991E+00 0.190E+04   0.188E-01 -.104E+01 -.190E+04   -.180E-02 0.358E-01 0.388E+00   -.234E-02 -.257E-02 0.506E-02
   0.316E+00 0.747E+00 0.190E+04   -.445E+00 -.825E+00 -.191E+04   0.167E-01 0.128E-01 0.407E+00   0.194E-02 0.196E-02 -.259E-04
   -.327E+00 -.143E+01 0.190E+04   0.409E+00 0.138E+01 -.190E+04   0.743E-02 0.133E-02 0.383E+00   0.232E-02 0.275E-02 0.520E-02
   0.155E+01 0.825E+00 0.191E+04   -.153E+01 -.840E+00 -.191E+04   -.152E-01 0.270E-01 0.386E+00   -.236E-02 -.111E-02 0.104E-02
   -.198E+01 0.209E+00 0.190E+04   0.197E+01 -.113E+00 -.191E+04   0.282E-02 0.108E-01 0.369E+00   0.239E-02 -.442E-02 0.414E-02
   0.143E+01 -.147E+01 0.190E+04   -.146E+01 0.149E+01 -.190E+04   0.469E-02 -.219E-01 0.399E+00   0.326E-02 -.993E-03 0.652E-02
   0.696E+00 -.770E-01 0.191E+04   -.689E+00 0.168E+00 -.191E+04   0.115E-01 -.138E-01 0.369E+00   0.616E-03 -.250E-02 0.611E-02
   -.318E+00 0.133E+01 0.190E+04   0.284E+00 -.138E+01 -.190E+04   0.198E-01 0.136E-01 0.392E+00   -.282E-04 0.329E-02 0.658E-02
   0.128E+01 0.212E+00 0.190E+04   -.122E+01 -.231E+00 -.190E+04   -.327E-01 0.777E-02 0.370E+00   -.126E-03 -.872E-03 0.422E-02
   0.321E-01 0.180E+00 0.190E+04   -.138E-01 -.128E+00 -.190E+04   -.731E-03 -.101E-01 0.314E+00   -.140E-02 -.458E-03 0.658E-02
   -.220E+01 -.205E+01 0.191E+04   0.219E+01 0.208E+01 -.191E+04   -.347E-02 -.166E-01 0.374E+00   -.247E-02 -.349E-03 0.363E-02
   0.661E+00 -.648E-01 0.191E+04   -.639E+00 0.647E-01 -.191E+04   0.936E-03 -.268E-01 0.384E+00   0.218E-02 -.213E-03 0.594E-02
   -.157E+01 0.112E+00 0.190E+04   0.157E+01 -.163E+00 -.191E+04   -.509E-02 0.106E-01 0.349E+00   -.203E-02 0.214E-02 0.820E-02
   0.794E+01 -.535E+01 -.176E+04   -.801E+01 0.538E+01 0.176E+04   0.944E-02 -.207E-02 -.496E+00   0.235E-02 0.261E-03 0.185E-02
   0.295E+01 0.465E+01 -.175E+04   -.298E+01 -.469E+01 0.175E+04   -.662E-02 0.558E-01 -.464E+00   -.586E-02 0.301E-02 0.329E-02
   0.603E-01 0.752E+01 -.176E+04   -.563E-01 -.756E+01 0.176E+04   -.145E-01 -.808E-02 -.493E+00   0.716E-02 -.181E-02 -.121E-03
   0.378E+01 0.150E+01 -.175E+04   -.378E+01 -.149E+01 0.175E+04   -.699E-02 -.757E-01 -.472E+00   0.106E-02 -.256E-02 0.355E-02
   -.887E-01 0.116E+02 -.174E+04   0.427E-01 -.116E+02 0.174E+04   0.119E-01 0.167E-01 -.517E+00   -.367E-02 -.395E-03 -.211E-02
   -.984E+01 -.646E+01 -.176E+04   0.987E+01 0.649E+01 0.176E+04   0.922E-02 -.125E-01 -.485E+00   0.719E-02 -.226E-02 -.250E-02
   -.966E+00 -.592E+01 -.175E+04   0.102E+01 0.603E+01 0.175E+04   -.394E-01 -.158E+00 -.391E+00   -.780E-02 0.295E-02 0.127E-02
   -.475E+01 -.495E+01 -.175E+04   0.474E+01 0.496E+01 0.175E+04   0.168E-01 -.138E-01 -.465E+00   -.451E-03 0.104E-02 -.462E-02
   -.604E+01 -.744E+01 -.175E+04   0.604E+01 0.739E+01 0.175E+04   -.189E-01 0.818E-02 -.523E+00   0.215E-02 0.276E-02 0.225E-02
   0.764E+01 -.101E+00 -.176E+04   -.759E+01 0.557E-01 0.176E+04   -.119E-01 0.181E-01 -.449E+00   0.178E-02 -.354E-02 0.306E-02
   -.844E+01 0.209E+01 -.175E+04   0.842E+01 -.204E+01 0.175E+04   -.996E-02 -.326E-01 -.524E+00   -.299E-02 0.383E-02 0.525E-02
   0.354E+01 0.629E+01 -.176E+04   -.346E+01 -.623E+01 0.176E+04   -.369E-01 -.344E-01 -.515E+00   -.311E-02 -.450E-03 0.260E-02
   -.709E+01 0.729E+00 -.174E+04   0.725E+01 -.752E+00 0.174E+04   -.856E-01 0.103E+00 -.343E+00   0.225E-02 -.311E-02 0.277E-02
   0.805E+01 0.263E+01 -.176E+04   -.808E+01 -.269E+01 0.176E+04   0.103E+00 0.109E+00 -.416E+00   -.619E-02 0.339E-02 0.155E-02
   0.146E+02 -.678E+01 -.174E+04   -.147E+02 0.679E+01 0.174E+04   0.255E-01 0.194E-01 -.513E+00   0.266E-02 -.325E-02 0.172E-02
   -.885E+01 -.315E+00 -.175E+04   0.887E+01 0.312E+00 0.175E+04   -.187E-01 0.239E-01 -.480E+00   0.342E-02 0.168E-03 0.286E-02
   -.550E+01 -.479E+01 -.552E+04   0.544E+01 0.479E+01 0.551E+04   0.690E-01 0.334E-02 0.317E+01   -.878E-03 0.139E-02 -.145E-02
   0.211E+01 0.503E+02 -.552E+04   -.206E+01 -.502E+02 0.552E+04   -.416E-01 -.124E+00 0.323E+01   -.842E-02 -.159E-02 0.220E-04
   0.296E+02 0.773E+01 -.551E+04   -.295E+02 -.773E+01 0.551E+04   -.181E-01 0.595E-02 0.325E+01   0.640E-02 -.239E-02 -.372E-02
   0.345E+02 0.464E+02 -.543E+04   -.346E+02 -.473E+02 0.543E+04   0.107E+00 0.897E+00 0.389E+01   -.603E-02 -.747E-03 -.359E-02
   0.102E+02 -.470E+01 -.552E+04   -.102E+02 0.469E+01 0.551E+04   -.160E-01 0.107E-01 0.319E+01   0.242E-02 -.541E-02 0.281E-03
   -.888E+01 -.426E+02 -.552E+04   0.892E+01 0.425E+02 0.551E+04   -.376E-01 0.150E+00 0.323E+01   0.696E-02 -.281E-02 -.263E-02
   -.248E+02 0.617E+01 -.547E+04   0.249E+02 -.645E+01 0.546E+04   -.953E-01 0.317E+00 0.337E+01   -.864E-02 0.107E-03 -.245E-02
   -.337E+02 0.111E+02 -.552E+04   0.336E+02 -.110E+02 0.552E+04   0.925E-01 -.108E+00 0.329E+01   0.840E-02 -.210E-02 -.259E-02
   -.199E+02 -.176E+01 -.551E+04   0.198E+02 0.175E+01 0.551E+04   0.773E-01 0.200E-01 0.319E+01   0.573E-02 0.197E-02 -.163E-02
   0.105E+03 0.179E+02 -.543E+04   -.107E+03 -.177E+02 0.543E+04   0.118E+01 -.240E+00 0.427E+01   0.823E-03 -.391E-02 -.448E-02
   -.439E+02 -.232E+02 -.552E+04   0.439E+02 0.231E+02 0.551E+04   0.709E-01 0.762E-01 0.326E+01   -.119E-02 0.479E-02 0.173E-03
   0.526E+02 -.133E+02 -.551E+04   -.525E+02 0.132E+02 0.550E+04   -.855E-01 0.219E-01 0.322E+01   -.221E-02 -.254E-02 -.276E-03
   -.736E+02 0.298E+01 -.519E+04   0.734E+02 -.298E+01 0.519E+04   0.230E+00 0.121E-01 0.412E+00   -.533E-02 0.136E-02 -.559E-02
   -.258E+02 0.202E+02 -.548E+04   0.262E+02 -.202E+02 0.547E+04   -.441E+00 -.465E-01 0.332E+01   -.755E-03 0.789E-02 -.250E-02
   -.415E+01 -.371E+02 -.543E+04   0.393E+01 0.377E+02 0.543E+04   0.220E+00 -.567E+00 0.351E+01   0.383E-02 -.126E-02 -.259E-02
   -.459E+01 -.315E+02 -.547E+04   0.478E+01 0.318E+02 0.546E+04   -.231E+00 -.366E+00 0.328E+01   -.272E-03 0.535E-02 -.325E-02
   0.347E+02 0.126E+02 -.179E+04   -.403E+02 -.149E+02 0.177E+04   0.554E+01 0.238E+01 0.123E+02   -.544E-03 -.339E-04 -.120E-02
   0.236E+02 -.540E+02 -.342E+03   -.259E+02 0.597E+02 0.346E+03   0.231E+01 -.577E+01 -.390E+01   -.360E-04 0.618E-04 -.221E-03
   -.143E+02 0.554E+02 -.341E+03   0.159E+02 -.611E+02 0.345E+03   -.170E+01 0.574E+01 -.419E+01   -.160E-03 -.570E-04 -.215E-03
   -.419E+02 -.198E+02 -.401E+03   0.430E+02 0.204E+02 0.402E+03   -.109E+01 -.563E+00 -.111E+01   -.246E-03 0.250E-03 -.133E-03
 -----------------------------------------------------------------------------------------------
   -.623E+01 -.197E+01 -.403E+00   0.597E-12 -.615E-12 0.146E-10   0.624E+01 0.199E+01 0.151E+00   -.186E-03 0.358E-03 0.836E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00005      1.57380      0.00000        -0.058194      0.073860      0.644016
      2.72580      1.57380      0.00000         0.013919     -0.005953      0.702558
     -1.36298      3.93446      0.00000         0.036522     -0.044823      0.668319
      1.36287      3.93446      0.00000         0.014223      0.008426      0.622192
      5.45165      1.57380      0.00000        -0.004335     -0.016958      0.611496
      8.17749      1.57380      0.00000         0.019948     -0.005110      0.613471
      4.08872      3.93446      0.00000        -0.041400     -0.003935      0.646013
      6.81457      3.93446      0.00000        -0.037430      0.020754      0.703086
     -2.72590      6.29511      0.00000        -0.019945     -0.001786      0.641193
     -0.00005      6.29511      0.00000         0.005290     -0.001741      0.681104
     -4.08883      8.65577      0.00000        -0.016696     -0.012842      0.654714
     -1.36298      8.65577      0.00000         0.058300      0.026520      0.697500
      2.72580      6.29511      0.00000         0.001662     -0.033554      0.640051
      5.45164      6.29511      0.00000        -0.005886      0.012145      0.681832
      1.36287      8.65577      0.00000        -0.022755     -0.008008      0.647009
      4.08872      8.65577      0.00000        -0.004434     -0.043526      0.724529
      1.36298      0.78685      2.15090        -0.007300     -0.009803     -0.746672
      4.08883      0.78685      2.15090         0.016457      0.042011     -0.717183
      0.00005      3.14751      2.15090        -0.000287     -0.024753     -0.645447
      2.72590      3.14751      2.15090         0.042458     -0.012408     -0.675876
      6.81468      0.78685      2.15090        -0.110847     -0.063148     -0.735341
      9.54053      0.78685      2.15090         0.091676     -0.052599     -0.713468
      5.45175      3.14751      2.15090         0.006458      0.009757     -0.637714
      8.17761      3.14751      2.15090        -0.002091      0.101526     -0.711465
     -1.36287      5.50816      2.15090        -0.031004     -0.003143     -0.747110
      1.36298      5.50816      2.15090         0.019381      0.074798     -0.683979
     -2.72580      7.86882      2.15090        -0.013845     -0.035661     -0.691625
      0.00005      7.86882      2.15090         0.025449     -0.012197     -0.724382
      4.08883      5.50816      2.15090         0.015987      0.041087     -0.576067
      6.81468      5.50816      2.15090        -0.020670      0.013517     -0.686685
      2.72590      7.86882      2.15090         0.025520     -0.027439     -0.648523
      5.45176      7.86882      2.15090        -0.009942     -0.038817     -0.708853
      0.00105      1.57448      4.28302        -0.059147      0.023820     -0.094155
      2.72548      1.56697      4.28574        -0.043766      0.013272     -0.035380
     -1.36170      3.93467      4.28278        -0.003462     -0.052432     -0.093375
      1.35969      3.93819      4.28206        -0.006189     -0.063437     -0.190504
      5.45148      1.57575      4.28486        -0.038090     -0.038212     -0.105944
      8.17767      1.57550      4.28255         0.051768      0.011443     -0.118825
      4.09327      3.93639      4.28642         0.008362     -0.046470     -0.205335
      6.81270      3.93529      4.27965         0.014318     -0.007601     -0.137061
     -2.72661      6.29110      4.28848        -0.018063     -0.037248     -0.074807
     -0.00250      6.29135      4.28313         0.033424     -0.031485      0.150002
     -4.09159      8.65700      4.28522        -0.029021      0.024951     -0.094517
     -1.36128      8.65720      4.28045         0.036275      0.016389     -0.040312
      2.72490      6.29161      4.28375         0.079161      0.076948     -0.187555
      5.45646      6.29304      4.28254         0.069369      0.048294     -0.168283
      1.36405      8.65282      4.28617        -0.053598      0.028896     -0.124651
      4.08933      8.65181      4.28122         0.001427      0.020489     -0.142937
      1.35006      0.77845      6.33982         0.009452      0.005770      0.142082
      4.08869      0.79309      6.34296        -0.003600     -0.007800      0.131014
      0.00231      3.14654      6.34237         0.005122     -0.001661      0.131495
      2.72361      3.10558      6.33415         0.002129      0.030512      0.131719
      6.82282      0.79360      6.34213        -0.007189     -0.000067      0.133128
      9.53812      0.77740      6.34545         0.001777      0.001966      0.131447
      5.47096      3.10852      6.34235        -0.009101      0.038160      0.140551
      8.16703      3.15261      6.34826         0.004070     -0.000235      0.130809
     -1.38179      5.50039      6.33953         0.017514      0.009082      0.146723
      1.36115      5.52438      6.36628         0.002371     -0.002427      0.127033
     -2.73546      7.86222      6.34428         0.010444      0.000944      0.133519
      0.00354      7.86798      6.33960        -0.005170     -0.001932      0.125802
      4.05862      5.50070      6.39863         0.032750      0.009655      0.185070
      6.83451      5.51904      6.35820        -0.017834     -0.009672      0.122961
      2.69790      7.91851      6.33436         0.010213     -0.017189      0.136644
      5.47686      7.88558      6.35524        -0.037316     -0.022402      0.121166
      3.49964      5.42663      8.39033        -0.019927      0.016311      0.022192
      3.19084      6.22733      8.94199         0.024096     -0.033595     -0.023232
      3.74146      4.63383      8.98674        -0.014611      0.040072     -0.020742
      4.82928      5.98842      7.87708        -0.034145     -0.009305     -0.014437
 -----------------------------------------------------------------------------------
    total drift:                                0.012387      0.023198     -0.167961


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -578.68202890 eV

  energy  without entropy=     -578.67667884  energy(sigma->0) =     -578.67935387
 


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


    POTLOK:  cpu time      0.0377: real time      0.0380


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




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


     LOOP+:  cpu time    473.4438: real time    479.5865
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.211   6.044   5.304  13.559
    3        2.211   6.044   5.304  13.559
    4        2.210   6.044   5.306  13.560
    5        2.211   6.044   5.304  13.559
    6        2.211   6.044   5.306  13.560
    7        2.211   6.044   5.303  13.558
    8        2.211   6.044   5.305  13.560
    9        2.212   6.044   5.303  13.558
   10        2.211   6.044   5.305  13.559
   11        2.211   6.044   5.303  13.559
   12        2.211   6.044   5.305  13.559
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.304  13.559
   16        2.211   6.044   5.305  13.560
   17        2.218   6.102   5.276  13.595
   18        2.218   6.101   5.274  13.594
   19        2.218   6.102   5.273  13.592
   20        2.218   6.102   5.270  13.589
   21        2.218   6.102   5.275  13.594
   22        2.218   6.102   5.273  13.593
   23        2.218   6.102   5.272  13.592
   24        2.218   6.102   5.273  13.593
   25        2.218   6.102   5.274  13.594
   26        2.218   6.102   5.272  13.592
   27        2.218   6.101   5.274  13.593
   28        2.218   6.101   5.274  13.593
   29        2.218   6.101   5.275  13.594
   30        2.218   6.102   5.272  13.592
   31        2.218   6.102   5.271  13.591
   32        2.218   6.102   5.273  13.592
   33        2.222   6.111   5.285  13.618
   34        2.223   6.112   5.283  13.619
   35        2.223   6.111   5.285  13.618
   36        2.222   6.109   5.283  13.614
   37        2.223   6.112   5.284  13.619
   38        2.222   6.110   5.286  13.618
   39        2.222   6.108   5.281  13.612
   40        2.222   6.110   5.286  13.617
   41        2.224   6.112   5.283  13.618
   42        2.222   6.111   5.282  13.615
   43        2.224   6.112   5.283  13.619
   44        2.222   6.110   5.284  13.616
   45        2.222   6.109   5.278  13.609
   46        2.221   6.107   5.285  13.613
   47        2.224   6.112   5.284  13.620
   48        2.222   6.110   5.285  13.616
   49        2.220   6.054   5.321  13.595
   50        2.219   6.053   5.318  13.589
   51        2.217   6.050   5.321  13.588
   52        2.215   6.049   5.337  13.601
   53        2.220   6.056   5.319  13.595
   54        2.218   6.053   5.316  13.588
   55        2.218   6.050   5.328  13.596
   56        2.218   6.052   5.317  13.588
   57        2.219   6.053   5.320  13.591
   58        2.205   6.046   5.336  13.587
   59        2.219   6.052   5.320  13.590
   60        2.218   6.052   5.318  13.588
   61        2.208   6.102   5.305  13.615
   62        2.212   6.051   5.324  13.587
   63        2.219   6.050   5.338  13.607
   64        2.213   6.052   5.324  13.589
   65        1.224   2.602   0.000   3.826
   66        0.633   0.084   0.000   0.717
   67        0.632   0.083   0.000   0.715
   68        0.440   0.028   0.000   0.468
--------------------------------------------------
tot        144.813 391.764 338.933 875.510
 

 total amount of memory used by VASP MPI-rank0    76041. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3259. kBytes
   fftplans  :       2253. kBytes
   grid      :       3897. kBytes
   one-center:         77. kBytes
   wavefun   :      36555. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      491.138
                            User time (sec):      487.039
                          System time (sec):        4.099
                         Elapsed time (sec):      558.140
  
                   Maximum memory used (kb):      404536.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       230870
                          Major page faults:          123
                 Voluntary context switches:        30609
