 vasp.6.4.2 20Jul23 (build Jun 09 2024 21:22:44) complex                        
  
 executed on             LinuxIFC date 2024.08.18  15:13:18
 running   32 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=  16 cores,    2 groups


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


 INCAR:
   SYSTEM = Generated By Q_robot
   PREC = N
   ISTART = 1
   GGA = PE
   ISPIN = 1
   ENCUT = 500
   NELM = 400
   EDIFF = 1E-05
   LREAL = AUTO
   ALGO = F
   EDIFFG = -0.03
   NSW = 100
   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(001)
  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  43 2.65  34 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 2.64  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 2.64  34 2.65  39 2.65   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-  48 2.64  38 2.65  33 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 2.64  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-  40 2.64  38 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-  35 2.65  41 2.65  42 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 2.64  42 2.65  45 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 2.64  43 2.65  41 2.65  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 2.64  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-  39 2.65  46 2.65  45 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-  40 2.64  41 2.65  46 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 2.64  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 2.64  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  54 2.60  51 2.60  17 2.65  19 2.65  22 2.65  43 2.72  34 2.72
                            35 2.73  38 2.73  36 2.73  48 2.73
  34  0.333  0.167  0.245-  52 2.57  50 2.59  49 2.59  20 2.65  17 2.65  18 2.65  36 2.72  33 2.72
                            39 2.72  43 2.73  44 2.73  37 2.73
  35  0.083  0.417  0.245-  57 2.59  56 2.60  51 2.60  25 2.65  19 2.65  24 2.65  42 2.72  41 2.72
                            33 2.73  38 2.73  40 2.73  36 2.73
  36  0.334  0.417  0.245-  51 2.59  58 2.60  52 2.60  20 2.64  26 2.64  19 2.65  39 2.72  45 2.72
                            34 2.72  42 2.72  33 2.73  35 2.73
  37  0.584  0.167  0.245-  55 2.57  50 2.59  53 2.59  23 2.65  21 2.65  18 2.65  38 2.72  40 2.72
                            39 2.72  47 2.73  44 2.73  34 2.73
  38  0.833  0.167  0.245-  53 2.59  56 2.60  54 2.60  21 2.65  22 2.65  24 2.65  37 2.72  47 2.72
                            33 2.73  35 2.73  40 2.73  48 2.73
  39  0.583  0.416  0.245-  52 2.61  55 2.61  61 2.65  23 2.65  20 2.65  29 2.65  36 2.72  34 2.72
                            40 2.72  37 2.72  45 2.73  46 2.73
  40  0.833  0.417  0.245-  56 2.59  55 2.60  62 2.60  30 2.64  23 2.64  24 2.64  46 2.72  39 2.72
                            41 2.72  37 2.72  35 2.73  38 2.73
  41  0.083  0.666  0.245-  62 2.57  59 2.59  57 2.59  30 2.65  25 2.65  27 2.65  35 2.72  40 2.72
                            46 2.72  42 2.73  44 2.73  43 2.73
  42  0.333  0.666  0.245-  58 2.57  60 2.59  57 2.59  26 2.65  25 2.65  28 2.65  35 2.72  45 2.72
                            36 2.72  41 2.73  44 2.73  47 2.73
  43  0.083  0.917  0.245-  64 2.57  59 2.59  49 2.60  32 2.65  17 2.65  27 2.65  33 2.72  48 2.72
                            46 2.72  34 2.73  44 2.73  41 2.73
  44  0.333  0.917  0.245-  59 2.61  50 2.61  60 2.61  28 2.64  18 2.64  27 2.64  41 2.73  37 2.73
                            43 2.73  47 2.73  42 2.73  34 2.73
  45  0.583  0.667  0.245-  58 2.61  63 2.61  61 2.65  31 2.65  26 2.65  29 2.65  48 2.72  36 2.72
                            42 2.72  47 2.72  39 2.73  46 2.73
  46  0.834  0.667  0.245-  64 2.61  62 2.61  61 2.65  30 2.65  32 2.65  29 2.65  48 2.72  40 2.72
                            43 2.72  41 2.72  45 2.73  39 2.73
  47  0.584  0.917  0.245-  63 2.57  60 2.59  53 2.59  31 2.65  21 2.65  28 2.65  38 2.72  48 2.72
                            45 2.72  37 2.73  44 2.73  42 2.73
  48  0.833  0.916  0.245-  54 2.59  63 2.60  64 2.60  32 2.64  31 2.64  22 2.64  46 2.72  45 2.72
                            47 2.72  43 2.72  38 2.73  33 2.73
  49  0.167  0.084  0.363-  33 2.59  34 2.59  43 2.60  64 2.69  52 2.69  51 2.72  54 2.72  59 2.73
                            50 2.73
  50  0.418  0.086  0.363-  37 2.59  34 2.59  44 2.61  55 2.69  52 2.69  53 2.73  49 2.73  59 2.76
                            60 2.76
  51  0.169  0.335  0.363-  36 2.59  33 2.60  35 2.60  58 2.69  52 2.69  49 2.72  57 2.72  56 2.77
                            54 2.77
  52  0.413  0.330  0.363-  34 2.57  36 2.60  39 2.61  51 2.69  49 2.69  50 2.69  58 2.76  55 2.76
                            61 2.76
  53  0.667  0.084  0.363-  38 2.59  37 2.59  47 2.59  55 2.69  63 2.69  56 2.72  54 2.72  50 2.73
                            60 2.73
  54  0.915  0.081  0.363-  48 2.59  33 2.60  38 2.60  64 2.69  63 2.69  49 2.72  53 2.72  56 2.77
                            51 2.77
  55  0.667  0.330  0.363-  37 2.57  40 2.60  39 2.61  56 2.69  53 2.69  50 2.69  62 2.76  52 2.76
                            61 2.76
  56  0.915  0.335  0.363-  40 2.59  38 2.60  35 2.60  62 2.69  55 2.69  53 2.72  57 2.72  51 2.77
                            54 2.77
  57  0.167  0.583  0.363-  35 2.59  42 2.59  41 2.59  62 2.69  58 2.69  51 2.72  56 2.72  60 2.73
                            59 2.73
  58  0.413  0.583  0.363-  42 2.57  36 2.60  45 2.61  51 2.69  57 2.69  60 2.69  52 2.76  63 2.76
                            61 2.76
  59  0.164  0.832  0.363-  41 2.59  43 2.59  44 2.61  64 2.69  62 2.69  57 2.73  49 2.73  50 2.76
                            60 2.76
  60  0.418  0.832  0.363-  47 2.59  42 2.59  44 2.61  63 2.69  58 2.69  53 2.73  57 2.73  50 2.76
                            59 2.76
  61  0.667  0.583  0.367-  65 2.22  46 2.65  39 2.65  45 2.65  62 2.76  63 2.76  64 2.76  55 2.76
                            52 2.76  58 2.76
  62  0.920  0.583  0.363-  41 2.57  40 2.60  46 2.61  56 2.69  57 2.69  59 2.69  55 2.76  61 2.76
                            64 2.76
  63  0.667  0.837  0.363-  47 2.57  48 2.60  45 2.61  54 2.69  60 2.69  53 2.69  64 2.76  58 2.76
                            61 2.76
  64  0.920  0.837  0.363-  43 2.57  48 2.60  46 2.61  54 2.69  49 2.69  59 2.69  63 2.76  61 2.76
                            62 2.76
  65  0.668  0.584  0.494-  66 1.02  67 1.02  68 1.02  61 2.22
  66  0.614  0.630  0.515-  65 1.02
  67  0.622  0.482  0.515-  65 1.02
  68  0.770  0.638  0.514-  65 1.02
 
  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
     0.083426541  0.166601375  0.245123960
     0.333281981  0.166902307  0.245248647
     0.083431549  0.416793350  0.245116785
     0.333792364  0.416848153  0.244865602
     0.583668175  0.166862464  0.245235869
     0.833210902  0.166580077  0.245115738
     0.583210150  0.416409367  0.245331269
     0.833161895  0.416867632  0.244831512
     0.083142913  0.666341141  0.245241125
     0.333266654  0.666315672  0.245248022
     0.083136942  0.916760461  0.245237798
     0.333356401  0.916648123  0.244937180
     0.583224500  0.666781700  0.245342008
     0.833609507  0.666795846  0.245324042
     0.583682005  0.916738604  0.245247776
     0.833140189  0.916224875  0.244846256
     0.166518845  0.083538324  0.363428471
     0.417868258  0.085625815  0.363203839
     0.169185398  0.334568785  0.363426231
     0.413326428  0.329955488  0.363253852
     0.667067693  0.083517029  0.363416759
     0.915460852  0.080825532  0.363419956
     0.666729142  0.329886520  0.363192937
     0.915461471  0.334546791  0.363416905
     0.166512799  0.582947001  0.363421220
     0.413307705  0.583259088  0.363230672
     0.164387404  0.832176766  0.363199341
     0.417870509  0.832152728  0.363205137
     0.666809941  0.583356423  0.367212739
     0.920130006  0.583282745  0.363206452
     0.666743396  0.836711265  0.363229270
     0.920152390  0.836791071  0.363210400
     0.668380190  0.583534590  0.494365087
     0.614346091  0.630485635  0.515485670
     0.621775461  0.482138594  0.514865041
     0.770096454  0.637836846  0.514457191

  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(001)                                 

 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   =    400;   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    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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
   0.91667008  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
   0.08342654  0.16660138  0.24512396
   0.33328198  0.16690231  0.24524865
   0.08343155  0.41679335  0.24511678
   0.33379236  0.41684815  0.24486560
   0.58366817  0.16686246  0.24523587
   0.83321090  0.16658008  0.24511574
   0.58321015  0.41640937  0.24533127
   0.83316190  0.41686763  0.24483151
   0.08314291  0.66634114  0.24524112
   0.33326665  0.66631567  0.24524802
   0.08313694  0.91676046  0.24523780
   0.33335640  0.91664812  0.24493718
   0.58322450  0.66678170  0.24534201
   0.83360951  0.66679585  0.24532404
   0.58368201  0.91673860  0.24524778
   0.83314019  0.91622487  0.24484626
   0.16651885  0.08353832  0.36342847
   0.41786826  0.08562582  0.36320384
   0.16918540  0.33456879  0.36342623
   0.41332643  0.32995549  0.36325385
   0.66706769  0.08351703  0.36341676
   0.91546085  0.08082553  0.36341996
   0.66672914  0.32988652  0.36319294
   0.91546147  0.33454679  0.36341690
   0.16651280  0.58294700  0.36342122
   0.41330770  0.58325909  0.36323067
   0.16438740  0.83217677  0.36319934
   0.41787051  0.83215273  0.36320514
   0.66680994  0.58335642  0.36721274
   0.92013001  0.58328275  0.36320645
   0.66674340  0.83671127  0.36322927
   0.92015239  0.83679107  0.36321040
   0.66838019  0.58353459  0.49436509
   0.61434609  0.63048563  0.51548567
   0.62177546  0.48213859  0.51486504
   0.77009645  0.63783685  0.51445719
 
 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
   0.00137223  1.57315377  4.27812395
   2.72400555  1.57599535  4.28030009
  -1.36254481  3.93562195  4.27799871
   1.36694064  3.93613944  4.27361485
   5.45428369  1.57561914  4.28007709
   8.17668745  1.57295266  4.27798045
   4.08883476  3.93199615  4.28174209
   6.81166040  3.93632337  4.27301988
  -2.72615166  6.29200735  4.28016881
   0.00118649  6.29176686  4.28028919
  -4.09142783  8.65662227  4.28011075
  -1.36257244  8.65556150  4.27486409
   2.72403633  6.29616738  4.28192952
   5.45400720  6.29630096  4.28161596
   1.36633458  8.65641588  4.28028490
   4.08907774  8.65156493  4.27327720
   1.36019574  0.78882080  6.34288074
   4.08937867  0.80853218  6.33896025
   0.02072743  3.15920649  6.34284164
   2.70784515  3.11564487  6.33983313
   6.81799636  0.78861971  6.34267633
   9.54099967  0.76320493  6.34273212
   5.47117240  3.11499363  6.33876998
   8.15779418  3.15899881  6.34267888
  -1.36249657  5.50454803  6.34275418
   1.32670571  5.50749495  6.33942857
  -2.74439655  7.85793043  6.33888175
   0.01956228  7.85770345  6.33898291
   4.09021145  5.50841405  6.40892719
   6.85266323  5.50771834  6.33900586
   2.70827124  7.90074799  6.33940411
   5.47085590  7.90150156  6.33907477
   4.10636120  5.51009642  8.62810439
   3.26124276  5.95343737  8.99671982
   4.15099175  4.55265238  8.98588804
   4.91937473  6.02285208  8.97876987
 


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


 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   :      15972.85 KBytes
  max/ min on nodes  :       1294.29        669.41


 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   117066. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3230. kBytes
   fftplans  :       3780. kBytes
   grid      :       6869. kBytes
   one-center:         77. kBytes
   wavefun   :      73110. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 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          150
 Maximum index for augmentation-charges          325 (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      0.0159: real time      0.0160


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




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


    POTLOK:  cpu time      0.4814: real time      0.8021
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     53.2521: real time     55.5556
       DOS:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     53.7632: real time     56.3877

 eigenvalue-minimisations  :  7568
 total energy-change (2. order) : 0.1594676E+05  (-0.6738098E+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  =    230102.42075100
  -Hartree energ DENC   =   -387692.27050796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5532.97139183
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00493959
  eigenvalues    EBANDS =     -5430.32823679
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     15946.76371173 eV

  energy without entropy =    15946.76865132  energy(sigma->0) =    15946.76618153


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




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


     EDDAV:  cpu time     49.8425: real time     50.8165
       DOS:  cpu time      0.0161: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     49.8586: real time     50.8327

 eigenvalue-minimisations  :  6956
 total energy-change (2. order) :-0.1578540E+05  (-0.1541947E+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  =    230102.42075100
  -Hartree energ DENC   =   -387692.27050796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5532.97139183
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00329599
  eigenvalues    EBANDS =    -21215.73435859
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       161.35923353 eV

  energy without entropy =      161.36252952  energy(sigma->0) =      161.36088152


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




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


     EDDAV:  cpu time     50.8046: real time     51.4259
       DOS:  cpu time      0.0195: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     50.8242: real time     51.4456

 eigenvalue-minimisations  :  7184
 total energy-change (2. order) :-0.7437447E+03  (-0.6855952E+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  =    230102.42075100
  -Hartree energ DENC   =   -387692.27050796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5532.97139183
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00195284
  eigenvalues    EBANDS =    -21959.48036636
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -582.38543110 eV

  energy without entropy =     -582.38347826  energy(sigma->0) =     -582.38445468


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




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


     EDDAV:  cpu time     56.5872: real time     57.1626
       DOS:  cpu time      0.0253: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     56.6124: real time     57.1879

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) :-0.4053686E+02  (-0.3769542E+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  =    230102.42075100
  -Hartree energ DENC   =   -387692.27050796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5532.97139183
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00732908
  eigenvalues    EBANDS =    -22000.01184845
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -622.92228942 eV

  energy without entropy =     -622.91496034  energy(sigma->0) =     -622.91862488


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




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


     EDDAV:  cpu time     56.0784: real time     56.6171
       DOS:  cpu time      0.0202: real time      0.0203
    CHARGE:  cpu time      0.4402: real time      0.4493
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time     56.5431: real time     57.0910

 eigenvalue-minimisations  :  8104
 total energy-change (2. order) :-0.1709611E+01  (-0.1645096E+01)
 number of electron    1032.0001517 magnetization 
 augmentation part      236.6874899 magnetization 

 Broyden mixing:
  rms(total) = 0.13268E+02    rms(broyden)= 0.13267E+02
  rms(prec ) = 0.13455E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387692.27050796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5532.97139183
  PAW double counting   =    139151.77189430  -136026.54936048
  entropy T*S    EENTRO =        -0.00801175
  eigenvalues    EBANDS =    -22001.72077662
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -624.63190026 eV

  energy without entropy =     -624.62388852  energy(sigma->0) =     -624.62789439


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




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


    POTLOK:  cpu time      0.0602: real time      0.0612
    SETDIJ:  cpu time      0.0064: real time      0.0064
    EDDIAG:  cpu time      5.0445: real time      5.1880
  RMM-DIIS:  cpu time      9.2106: real time      9.2929
    ORTHCH:  cpu time      1.4425: real time      1.4525
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.4149: real time      0.4171
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time     16.1908: real time     16.4300

 eigenvalue-minimisations  :  6213
 total energy-change (2. order) : 0.3350326E+02  (-0.1427159E+02)
 number of electron    1032.0001537 magnetization 
 augmentation part      245.7260314 magnetization 

 Broyden mixing:
  rms(total) = 0.38822E+01    rms(broyden)= 0.38820E+01
  rms(prec ) = 0.47071E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2173
  1.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -386986.79364256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5473.20577136
  PAW double counting   =    157131.98340784  -154166.75118413
  entropy T*S    EENTRO =        -0.00594252
  eigenvalues    EBANDS =    -22453.94051596
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -591.12863557 eV

  energy without entropy =     -591.12269305  energy(sigma->0) =     -591.12566431


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




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


    POTLOK:  cpu time      0.0604: real time      0.0612
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      4.9904: real time      5.1583
  RMM-DIIS:  cpu time     11.8217: real time     11.9296
    ORTHCH:  cpu time      1.4697: real time      1.4809
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.4133: real time      0.4156
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     18.7678: real time     19.0581

 eigenvalue-minimisations  :  7870
 total energy-change (2. order) :-0.1919622E+03  (-0.2175749E+02)
 number of electron    1032.0001626 magnetization 
 augmentation part      254.3707642 magnetization 

 Broyden mixing:
  rms(total) = 0.10313E+02    rms(broyden)= 0.10313E+02
  rms(prec ) = 0.17556E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  1.2942  0.2063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -386053.25848663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.61683833
  PAW double counting   =    162890.76643165  -159961.62288479
  entropy T*S    EENTRO =        -0.00402388
  eigenvalues    EBANDS =    -23530.76219739
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -783.09085231 eV

  energy without entropy =     -783.08682843  energy(sigma->0) =     -783.08884037


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




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


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.0538: real time      5.0875
  RMM-DIIS:  cpu time      9.6613: real time      9.7510
    ORTHCH:  cpu time      1.4436: real time      1.4555
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.4149: real time      0.4172
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     16.6446: real time     16.7830

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) : 0.1650058E+03  (-0.7202843E+01)
 number of electron    1032.0001611 magnetization 
 augmentation part      249.7809516 magnetization 

 Broyden mixing:
  rms(total) = 0.48439E+01    rms(broyden)= 0.48426E+01
  rms(prec ) = 0.10372E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5465
  1.2957  0.2257  0.1181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -386804.27673195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5461.06875299
  PAW double counting   =    164242.89735287  -161308.30330330
  entropy T*S    EENTRO =        -0.00280489
  eigenvalues    EBANDS =    -22620.64181486
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -618.08507874 eV

  energy without entropy =     -618.08227384  energy(sigma->0) =     -618.08367629


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




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


    POTLOK:  cpu time      0.0612: real time      0.0620
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1923: real time      5.2277
  RMM-DIIS:  cpu time     10.6862: real time     10.7838
    ORTHCH:  cpu time      1.4385: real time      1.4487
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.4167: real time      0.4190
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     17.8079: real time     17.9541

 eigenvalue-minimisations  :  7045
 total energy-change (2. order) : 0.3716001E+02  (-0.2009187E+01)
 number of electron    1032.0001579 magnetization 
 augmentation part      248.1077210 magnetization 

 Broyden mixing:
  rms(total) = 0.90770E+00    rms(broyden)= 0.90583E+00
  rms(prec ) = 0.11854E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  1.2948  0.6130  0.1980  0.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -386941.27529307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5461.44720455
  PAW double counting   =    164495.25833931  -161558.55184945
  entropy T*S    EENTRO =        -0.00829868
  eigenvalues    EBANDS =    -22448.96864191
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.92506884 eV

  energy without entropy =     -580.91677016  energy(sigma->0) =     -580.92091950


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




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


    POTLOK:  cpu time      0.0769: real time      0.0778
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1841: real time      5.2168
  RMM-DIIS:  cpu time     11.6877: real time     11.7964
    ORTHCH:  cpu time      1.4492: real time      1.4596
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      0.4294: real time      0.4317
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     18.8404: real time     18.9954

 eigenvalue-minimisations  :  7765
 total energy-change (2. order) :-0.3204115E+00  (-0.5296898E+00)
 number of electron    1032.0001570 magnetization 
 augmentation part      248.2663502 magnetization 

 Broyden mixing:
  rms(total) = 0.91734E+00    rms(broyden)= 0.91723E+00
  rms(prec ) = 0.12259E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5382
  1.2827  0.8131  0.3061  0.1894  0.0999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -386934.07546593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.97161467
  PAW double counting   =    164998.46422662  -162060.67349597
  entropy T*S    EENTRO =        -0.01081875
  eigenvalues    EBANDS =    -22457.09501137
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.24548034 eV

  energy without entropy =     -581.23466159  energy(sigma->0) =     -581.24007096


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




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


    POTLOK:  cpu time      0.0602: real time      0.0610
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1577: real time      5.1900
  RMM-DIIS:  cpu time     10.0441: real time     10.1365
    ORTHCH:  cpu time      1.4346: real time      1.4456
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.4145: real time      0.4166
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     17.1237: real time     17.2625

 eigenvalue-minimisations  :  6668
 total energy-change (2. order) : 0.8994105E+00  (-0.1412734E+00)
 number of electron    1032.0001579 magnetization 
 augmentation part      248.3105373 magnetization 

 Broyden mixing:
  rms(total) = 0.39141E+00    rms(broyden)= 0.39130E+00
  rms(prec ) = 0.44755E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  1.4788  1.4788  0.9281  0.0994  0.1988  0.2401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -386940.16713712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.65803849
  PAW double counting   =    165355.85877705  -162417.03628584
  entropy T*S    EENTRO =        -0.00799281
  eigenvalues    EBANDS =    -22450.82494005
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.34606988 eV

  energy without entropy =     -580.33807707  energy(sigma->0) =     -580.34207347


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




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


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1312: real time      5.1664
  RMM-DIIS:  cpu time     11.1279: real time     11.2297
    ORTHCH:  cpu time      1.4379: real time      1.4482
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.4289: real time      0.4312
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     18.2052: real time     18.3559

 eigenvalue-minimisations  :  7411
 total energy-change (2. order) :-0.1620254E-01  (-0.7531522E-01)
 number of electron    1032.0001575 magnetization 
 augmentation part      248.4010893 magnetization 

 Broyden mixing:
  rms(total) = 0.36052E+00    rms(broyden)= 0.36049E+00
  rms(prec ) = 0.48398E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6967
  1.5595  1.5595  0.8812  0.0994  0.1998  0.2362  0.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387005.18236689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.09166928
  PAW double counting   =    166010.22804578  -163068.49231864
  entropy T*S    EENTRO =        -0.00781497
  eigenvalues    EBANDS =    -22388.17295738
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.36227242 eV

  energy without entropy =     -580.35445745  energy(sigma->0) =     -580.35836494


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




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


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1710: real time      5.2039
  RMM-DIIS:  cpu time     11.6617: real time     11.7681
    ORTHCH:  cpu time      1.4337: real time      1.4434
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.4149: real time      0.4172
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     18.7555: real time     18.9079

 eigenvalue-minimisations  :  7646
 total energy-change (2. order) : 0.1168095E+00  (-0.3107264E-01)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.3765703 magnetization 

 Broyden mixing:
  rms(total) = 0.19990E+00    rms(broyden)= 0.19985E+00
  rms(prec ) = 0.27255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  1.9571  1.3907  0.8792  0.8792  0.0994  0.2399  0.2026  0.1949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387029.10045248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.17221209
  PAW double counting   =    166122.66683282  -163180.05278791
  entropy T*S    EENTRO =        -0.00734778
  eigenvalues    EBANDS =    -22365.09739010
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.24546296 eV

  energy without entropy =     -580.23811517  energy(sigma->0) =     -580.24178906


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




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


    POTLOK:  cpu time      0.0599: real time      0.0607
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1244: real time      5.1562
  RMM-DIIS:  cpu time     11.6091: real time     11.7139
    ORTHCH:  cpu time      1.4482: real time      1.4585
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4147: real time      0.4169
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     18.6774: real time     18.8273

 eigenvalue-minimisations  :  7638
 total energy-change (2. order) : 0.1126977E-01  (-0.1559170E-01)
 number of electron    1032.0001574 magnetization 
 augmentation part      248.2988078 magnetization 

 Broyden mixing:
  rms(total) = 0.19345E+00    rms(broyden)= 0.19343E+00
  rms(prec ) = 0.25223E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7312
  2.1870  1.3034  1.0439  1.0439  0.0994  0.2865  0.2378  0.1985  0.1808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387074.88420839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.47337650
  PAW double counting   =    166260.63722086  -163316.55879692
  entropy T*S    EENTRO =        -0.00754447
  eigenvalues    EBANDS =    -22321.06771117
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.23419318 eV

  energy without entropy =     -580.22664872  energy(sigma->0) =     -580.23042095


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




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


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1925: real time      5.2247
  RMM-DIIS:  cpu time     10.5843: real time     10.6820
    ORTHCH:  cpu time      1.4349: real time      1.4445
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.4159: real time      0.4181
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time     17.7024: real time     17.8450

 eigenvalue-minimisations  :  6982
 total energy-change (2. order) : 0.4935834E-01  (-0.7491862E-02)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2417826 magnetization 

 Broyden mixing:
  rms(total) = 0.70505E-01    rms(broyden)= 0.70478E-01
  rms(prec ) = 0.99243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  2.2210  1.2242  1.1348  1.1348  0.4873  0.0994  0.2711  0.2404  0.1991  0.1782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387112.02168943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.68570522
  PAW double counting   =    166357.07486812  -163412.05770697
  entropy T*S    EENTRO =        -0.00709192
  eigenvalues    EBANDS =    -22285.03239027
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.18483484 eV

  energy without entropy =     -580.17774293  energy(sigma->0) =     -580.18128889


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




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


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      5.1237: real time      5.1550
  RMM-DIIS:  cpu time     11.9321: real time     12.0423
    ORTHCH:  cpu time      1.4314: real time      1.4408
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.4139: real time      0.4161
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     18.9812: real time     19.1352

 eigenvalue-minimisations  :  7857
 total energy-change (2. order) : 0.8070822E-03  (-0.3391193E-02)
 number of electron    1032.0001572 magnetization 
 augmentation part      248.2414593 magnetization 

 Broyden mixing:
  rms(total) = 0.76387E-01    rms(broyden)= 0.76378E-01
  rms(prec ) = 0.10528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  2.2514  1.3937  1.3937  0.9057  0.9057  0.0994  0.2896  0.2419  0.2017  0.2017
  0.1766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387125.89805268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.67580575
  PAW double counting   =    166381.74315716  -163436.71332671
  entropy T*S    EENTRO =        -0.00636100
  eigenvalues    EBANDS =    -22271.15872069
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.18402776 eV

  energy without entropy =     -580.17766676  energy(sigma->0) =     -580.18084726


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




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


    POTLOK:  cpu time      0.0601: real time      0.0610
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1375: real time      5.1699
  RMM-DIIS:  cpu time     10.9381: real time     11.0398
    ORTHCH:  cpu time      1.4455: real time      1.4557
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4223: real time      0.4246
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time     18.0181: real time     18.1656

 eigenvalue-minimisations  :  7165
 total energy-change (2. order) : 0.8861243E-02  (-0.1426603E-02)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2527641 magnetization 

 Broyden mixing:
  rms(total) = 0.30374E-01    rms(broyden)= 0.30367E-01
  rms(prec ) = 0.46519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  2.2526  1.4393  1.4393  0.9430  0.7828  0.7828  0.0994  0.2857  0.2383  0.1977
  0.2028  0.1760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387142.85233281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.62649469
  PAW double counting   =    166399.46911569  -163454.55584887
  entropy T*S    EENTRO =        -0.00675976
  eigenvalues    EBANDS =    -22254.02930587
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17516652 eV

  energy without entropy =     -580.16840676  energy(sigma->0) =     -580.17178664


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




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


    POTLOK:  cpu time      0.0777: real time      0.0819
    SETDIJ:  cpu time      0.0181: real time      0.0182
    EDDIAG:  cpu time      5.1464: real time      5.1779
  RMM-DIIS:  cpu time     11.7557: real time     11.8639
    ORTHCH:  cpu time      1.4353: real time      1.4469
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.4151: real time      0.4171
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time     18.8556: real time     19.0134

 eigenvalue-minimisations  :  7758
 total energy-change (2. order) :-0.3497120E-03  (-0.8371801E-03)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2559382 magnetization 

 Broyden mixing:
  rms(total) = 0.45780E-01    rms(broyden)= 0.45777E-01
  rms(prec ) = 0.63548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.0936  2.0936  1.2484  1.2484  0.9731  0.9731  0.0994  0.2901  0.2390  0.2246
  0.1760  0.1988  0.1970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387154.43031326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.63188325
  PAW double counting   =    166390.60769184  -163445.67095852
  entropy T*S    EENTRO =        -0.00675205
  eigenvalues    EBANDS =    -22242.48053790
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17551623 eV

  energy without entropy =     -580.16876418  energy(sigma->0) =     -580.17214020


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




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


    POTLOK:  cpu time      0.0622: real time      0.0631
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1265: real time      5.1577
  RMM-DIIS:  cpu time     10.6477: real time     10.7452
    ORTHCH:  cpu time      1.4398: real time      1.4499
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.4156: real time      0.4179
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time     17.7059: real time     17.8480

 eigenvalue-minimisations  :  7010
 total energy-change (2. order) : 0.3053083E-02  (-0.5700201E-03)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2579905 magnetization 

 Broyden mixing:
  rms(total) = 0.26826E-01    rms(broyden)= 0.26823E-01
  rms(prec ) = 0.39752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.2066  2.2066  1.2565  1.2565  0.9883  0.9883  0.0994  0.3324  0.2810  0.2387
  0.2185  0.1992  0.1757  0.1907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387173.97689645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.65837820
  PAW double counting   =    166366.55505679  -163421.54387175
  entropy T*S    EENTRO =        -0.00656559
  eigenvalues    EBANDS =    -22223.03203476
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17246315 eV

  energy without entropy =     -580.16589756  energy(sigma->0) =     -580.16918035


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




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


    POTLOK:  cpu time      0.0608: real time      0.0618
    SETDIJ:  cpu time      0.0059: real time      0.0060
    EDDIAG:  cpu time      5.1529: real time      5.1874
  RMM-DIIS:  cpu time     11.3262: real time     11.4426
    ORTHCH:  cpu time      1.4541: real time      1.4655
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      0.4152: real time      0.4176
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time     18.4261: real time     18.5920

 eigenvalue-minimisations  :  7505
 total energy-change (2. order) : 0.4175439E-03  (-0.2875969E-03)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2576998 magnetization 

 Broyden mixing:
  rms(total) = 0.18572E-01    rms(broyden)= 0.18569E-01
  rms(prec ) = 0.28861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.5676  2.5676  1.2241  1.2241  1.0667  1.0667  0.8576  0.0994  0.2905  0.2436
  0.2436  0.1995  0.2024  0.1757  0.1834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387181.92775082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.66802401
  PAW double counting   =    166355.78047585  -163410.76292538
  entropy T*S    EENTRO =        -0.00659741
  eigenvalues    EBANDS =    -22215.09674225
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17204560 eV

  energy without entropy =     -580.16544819  energy(sigma->0) =     -580.16874690


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




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


    POTLOK:  cpu time      0.0578: real time      0.0632
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1354: real time      5.1676
  RMM-DIIS:  cpu time     11.4495: real time     11.5549
    ORTHCH:  cpu time      1.4375: real time      1.4485
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.4168: real time      0.4191
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time     18.5116: real time     18.6680

 eigenvalue-minimisations  :  7465
 total energy-change (2. order) :-0.1114171E-02  (-0.3005518E-03)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2580327 magnetization 

 Broyden mixing:
  rms(total) = 0.22908E-01    rms(broyden)= 0.22906E-01
  rms(prec ) = 0.32212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.7946  2.6400  1.2597  1.2597  1.2020  0.9339  0.9339  0.0994  0.2986  0.2590
  0.2507  0.2269  0.2019  0.1973  0.1759  0.1797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387202.22034554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.68705956
  PAW double counting   =    166328.25416442  -163383.27263007
  entropy T*S    EENTRO =        -0.00647650
  eigenvalues    EBANDS =    -22194.78840205
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17315977 eV

  energy without entropy =     -580.16668328  energy(sigma->0) =     -580.16992153


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




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


    POTLOK:  cpu time      0.0712: real time      0.0720
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1243: real time      5.1571
  RMM-DIIS:  cpu time     10.9504: real time     11.0474
    ORTHCH:  cpu time      1.4511: real time      1.4611
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.4147: real time      0.4168
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time     18.0273: real time     18.1701

 eigenvalue-minimisations  :  7202
 total energy-change (2. order) :-0.7969688E-04  (-0.1454069E-03)
 number of electron    1032.0001572 magnetization 
 augmentation part      248.2569056 magnetization 

 Broyden mixing:
  rms(total) = 0.94215E-02    rms(broyden)= 0.94182E-02
  rms(prec ) = 0.14129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8410
  3.3285  2.4325  1.2777  1.2777  1.2101  1.2101  0.8552  0.8552  0.0994  0.2892
  0.2618  0.2389  0.2110  0.1995  0.1958  0.1754  0.1785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387209.97188425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69412661
  PAW double counting   =    166317.95162273  -163372.98711021
  entropy T*S    EENTRO =        -0.00638252
  eigenvalues    EBANDS =    -22187.02708224
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17323947 eV

  energy without entropy =     -580.16685695  energy(sigma->0) =     -580.17004821


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




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


    POTLOK:  cpu time      0.0601: real time      0.0609
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1260: real time      5.1574
  RMM-DIIS:  cpu time     10.9914: real time     11.0924
    ORTHCH:  cpu time      1.4468: real time      1.4571
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      0.4164: real time      0.4190
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time     18.0567: real time     18.2028

 eigenvalue-minimisations  :  7195
 total energy-change (2. order) :-0.1358246E-02  (-0.8900778E-04)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2574732 magnetization 

 Broyden mixing:
  rms(total) = 0.11266E-01    rms(broyden)= 0.11265E-01
  rms(prec ) = 0.15149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8583
  3.7738  2.3496  1.7562  1.2786  1.1803  1.1803  0.9086  0.9086  0.0994  0.2907
  0.2774  0.2517  0.2377  0.2113  0.1984  0.1948  0.1772  0.1751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387216.70154663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69572754
  PAW double counting   =    166309.19485923  -163364.25993548
  entropy T*S    EENTRO =        -0.00634440
  eigenvalues    EBANDS =    -22180.27082839
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17459772 eV

  energy without entropy =     -580.16825332  energy(sigma->0) =     -580.17142552


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




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


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1347: real time      5.1660
  RMM-DIIS:  cpu time      9.9660: real time     10.0569
    ORTHCH:  cpu time      1.4436: real time      1.4540
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      0.4146: real time      0.4169
    MIXING:  cpu time      0.0176: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time     17.0464: real time     17.1821

 eigenvalue-minimisations  :  6529
 total energy-change (2. order) :-0.8381059E-03  (-0.4552926E-04)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2580825 magnetization 

 Broyden mixing:
  rms(total) = 0.47467E-02    rms(broyden)= 0.47453E-02
  rms(prec ) = 0.70466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8849
  4.2463  2.4151  1.9079  1.2571  1.1885  1.1885  0.9259  0.9259  0.6662  0.0994
  0.2905  0.2706  0.2392  0.2392  0.2072  0.1994  0.1936  0.1755  0.1772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387220.61504565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69377494
  PAW double counting   =    166303.91399060  -163359.00668949
  entropy T*S    EENTRO =        -0.00632121
  eigenvalues    EBANDS =    -22176.32861542
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17543582 eV

  energy without entropy =     -580.16911462  energy(sigma->0) =     -580.17227522


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




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


    POTLOK:  cpu time      0.0636: real time      0.0682
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.2029: real time      5.2363
  RMM-DIIS:  cpu time      9.3213: real time      9.4076
    ORTHCH:  cpu time      1.4423: real time      1.4524
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      0.4167: real time      0.4189
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time     16.4673: real time     16.6040

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) :-0.1009032E-02  (-0.2631370E-04)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2591734 magnetization 

 Broyden mixing:
  rms(total) = 0.74122E-02    rms(broyden)= 0.74115E-02
  rms(prec ) = 0.10308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9375
  5.2109  2.5896  2.0039  1.1988  1.1988  1.2047  1.2047  0.9094  0.9094  0.0994
  0.2910  0.2808  0.2512  0.2405  0.1756  0.1770  0.2122  0.1928  0.2013  0.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387223.21352685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.68845674
  PAW double counting   =    166300.29571402  -163355.42296131
  entropy T*S    EENTRO =        -0.00633368
  eigenvalues    EBANDS =    -22173.69126418
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17644486 eV

  energy without entropy =     -580.17011118  energy(sigma->0) =     -580.17327802


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




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


    POTLOK:  cpu time      0.0697: real time      0.0730
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1429: real time      5.1759
  RMM-DIIS:  cpu time      8.4038: real time      8.4800
    ORTHCH:  cpu time      1.4422: real time      1.4525
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.4198: real time      0.4219
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time     15.4947: real time     15.6198

 eigenvalue-minimisations  :  5430
 total energy-change (2. order) :-0.9107616E-03  (-0.1475461E-04)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2597937 magnetization 

 Broyden mixing:
  rms(total) = 0.30373E-02    rms(broyden)= 0.30365E-02
  rms(prec ) = 0.39602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9342
  5.4376  2.6547  2.0239  1.2155  1.2155  1.2783  1.1800  0.9191  0.9191  0.4677
  0.0994  0.2914  0.2746  0.2494  0.2383  0.1754  0.1770  0.2111  0.1916  0.1998
  0.1980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387225.61443159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.68478499
  PAW double counting   =    166297.38698586  -163352.54270034
  entropy T*S    EENTRO =        -0.00632080
  eigenvalues    EBANDS =    -22171.25914414
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17735562 eV

  energy without entropy =     -580.17103482  energy(sigma->0) =     -580.17419522


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




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


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1321: real time      5.1659
  RMM-DIIS:  cpu time      7.6370: real time      7.7069
    ORTHCH:  cpu time      1.4463: real time      1.4568
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.4221: real time      0.4245
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time     14.7112: real time     14.8287

 eigenvalue-minimisations  :  4922
 total energy-change (2. order) :-0.2825283E-03  (-0.6076053E-05)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2591580 magnetization 

 Broyden mixing:
  rms(total) = 0.26361E-02    rms(broyden)= 0.26359E-02
  rms(prec ) = 0.34613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9754
  5.7970  2.8871  2.1487  1.5559  1.2502  1.2502  1.0971  1.0971  0.9121  0.9121
  0.0994  0.2927  0.2846  0.2578  0.2386  0.2334  0.2094  0.1755  0.1770  0.1993
  0.1952  0.1890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387226.10018004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.68748519
  PAW double counting   =    166297.91738016  -163353.06605616
  entropy T*S    EENTRO =        -0.00632718
  eigenvalues    EBANDS =    -22170.78341053
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17763815 eV

  energy without entropy =     -580.17131097  energy(sigma->0) =     -580.17447456


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




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


    POTLOK:  cpu time      0.0684: real time      0.0692
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1429: real time      5.1757
  RMM-DIIS:  cpu time      6.9408: real time      7.0039
    ORTHCH:  cpu time      1.4402: real time      1.4501
       DOS:  cpu time      0.0043: real time      0.0044
    CHARGE:  cpu time      0.4226: real time      0.4249
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time     14.0296: real time     14.1386

 eigenvalue-minimisations  :  4431
 total energy-change (2. order) :-0.4857525E-03  (-0.5655181E-05)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2575350 magnetization 

 Broyden mixing:
  rms(total) = 0.18900E-02    rms(broyden)= 0.18898E-02
  rms(prec ) = 0.25608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9667
  5.9597  3.0160  2.2127  1.6534  1.1359  1.1359  1.2095  1.2095  0.9216  0.9216
  0.0994  0.3404  0.2900  0.2706  0.2508  0.2394  0.2259  0.2084  0.1754  0.1769
  0.1990  0.1951  0.1875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387226.77309844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69481315
  PAW double counting   =    166300.12247208  -163355.24711359
  entropy T*S    EENTRO =        -0.00631382
  eigenvalues    EBANDS =    -22170.14235369
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17812390 eV

  energy without entropy =     -580.17181008  energy(sigma->0) =     -580.17496699


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




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


    POTLOK:  cpu time      0.0609: real time      0.0617
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1783: real time      5.2096
  RMM-DIIS:  cpu time      6.1258: real time      6.1821
    ORTHCH:  cpu time      1.4369: real time      1.4468
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.4150: real time      0.4173
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time     13.2332: real time     13.3339

 eigenvalue-minimisations  :  3933
 total energy-change (2. order) :-0.1153476E-03  (-0.2136587E-05)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2572796 magnetization 

 Broyden mixing:
  rms(total) = 0.10199E-02    rms(broyden)= 0.10196E-02
  rms(prec ) = 0.13416E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9956
  6.2655  3.2821  2.3130  1.7866  1.4205  1.2077  1.2077  0.9671  0.9671  0.8602
  0.8602  0.0994  0.2910  0.2846  0.2597  0.2409  0.2409  0.2099  0.1755  0.1769
  0.1991  0.2000  0.1937  0.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387226.89762794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69557913
  PAW double counting   =    166301.12096452  -163356.24134488
  entropy T*S    EENTRO =        -0.00632277
  eigenvalues    EBANDS =    -22170.02295771
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17823925 eV

  energy without entropy =     -580.17191647  energy(sigma->0) =     -580.17507786


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




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


    POTLOK:  cpu time      0.0569: real time      0.0608
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1365: real time      5.1681
  RMM-DIIS:  cpu time      6.0766: real time      6.1325
    ORTHCH:  cpu time      1.4390: real time      1.4489
       DOS:  cpu time      0.0052: real time      0.0057
    CHARGE:  cpu time      0.4261: real time      0.4284
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time     13.1518: real time     13.2559

 eigenvalue-minimisations  :  3863
 total energy-change (2. order) :-0.1163849E-03  (-0.1647127E-05)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2574897 magnetization 

 Broyden mixing:
  rms(total) = 0.11399E-02    rms(broyden)= 0.11398E-02
  rms(prec ) = 0.14881E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9977
  6.4778  3.4859  2.3797  1.8501  1.4555  1.2545  1.2545  1.0085  1.0085  0.8830
  0.8830  0.0994  0.2924  0.2924  0.2682  0.2506  0.2408  0.2266  0.2108  0.1991
  0.1970  0.1913  0.1756  0.1766  0.1796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387226.93584650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69386305
  PAW double counting   =    166302.68389395  -163357.80473858
  entropy T*S    EENTRO =        -0.00632226
  eigenvalues    EBANDS =    -22169.98267569
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17835563 eV

  energy without entropy =     -580.17203337  energy(sigma->0) =     -580.17519450


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




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


    POTLOK:  cpu time      0.0704: real time      0.0713
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1198: real time      5.1532
  RMM-DIIS:  cpu time      5.8256: real time      5.8793
    ORTHCH:  cpu time      1.4401: real time      1.4500
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      0.4279: real time      0.4304
    MIXING:  cpu time      0.0050: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time     12.8990: real time     12.9995

 eigenvalue-minimisations  :  3602
 total energy-change (2. order) :-0.4426550E-04  (-0.9083703E-06)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2576676 magnetization 

 Broyden mixing:
  rms(total) = 0.34781E-03    rms(broyden)= 0.34768E-03
  rms(prec ) = 0.47034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0226
  6.6803  3.6204  2.4463  1.9345  1.4381  1.3346  1.3346  1.0753  1.0753  0.9196
  0.9196  0.8249  0.0994  0.2927  0.2870  0.2677  0.2488  0.2392  0.2250  0.2091
  0.1992  0.1954  0.1901  0.1755  0.1768  0.1790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387226.94701658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69276444
  PAW double counting   =    166303.46646726  -163358.58770788
  entropy T*S    EENTRO =        -0.00632291
  eigenvalues    EBANDS =    -22169.97005462
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17839990 eV

  energy without entropy =     -580.17207699  energy(sigma->0) =     -580.17523844


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




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


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1259: real time      5.1569
  RMM-DIIS:  cpu time      5.1450: real time      5.1923
    ORTHCH:  cpu time      1.4352: real time      1.4452
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.4382: real time      0.4404
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time     12.2259: real time     12.3173

 eigenvalue-minimisations  :  2727
 total energy-change (2. order) :-0.2597953E-04  (-0.5303036E-06)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2577909 magnetization 

 Broyden mixing:
  rms(total) = 0.51871E-03    rms(broyden)= 0.51867E-03
  rms(prec ) = 0.67173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0305
  6.8561  3.8154  2.5804  2.1288  1.5390  1.5390  1.1725  1.1725  1.0227  1.0227
  0.8811  0.8811  0.0994  0.2924  0.2884  0.2690  0.2511  0.2400  0.2285  0.2215
  0.2081  0.1994  0.1951  0.1897  0.1755  0.1768  0.1783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387226.99648371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69256837
  PAW double counting   =    166303.59875886  -163358.71803449
  entropy T*S    EENTRO =        -0.00632385
  eigenvalues    EBANDS =    -22169.92238146
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17842588 eV

  energy without entropy =     -580.17210203  energy(sigma->0) =     -580.17526395


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




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


    POTLOK:  cpu time      0.0609: real time      0.0618
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1230: real time      5.1546
  RMM-DIIS:  cpu time      4.7064: real time      4.7507
    ORTHCH:  cpu time      1.4464: real time      1.4578
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.4144: real time      0.4166
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time     11.7654: real time     11.8559

 eigenvalue-minimisations  :  2157
 total energy-change (2. order) :-0.1174604E-04  (-0.3951717E-06)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2578358 magnetization 

 Broyden mixing:
  rms(total) = 0.15065E-03    rms(broyden)= 0.15058E-03
  rms(prec ) = 0.21700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0135
  6.8750  3.8589  2.5954  2.1929  1.5429  1.5429  1.1768  1.1768  1.0162  1.0162
  0.8785  0.8785  0.4125  0.0994  0.2941  0.2879  0.2701  0.2500  0.2376  0.2376
  0.2136  0.2100  0.1991  0.1954  0.1900  0.1755  0.1767  0.1784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387227.04002421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69261750
  PAW double counting   =    166303.62144350  -163358.73886668
  entropy T*S    EENTRO =        -0.00632340
  eigenvalues    EBANDS =    -22169.88075474
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17843762 eV

  energy without entropy =     -580.17211422  energy(sigma->0) =     -580.17527592


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




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


    POTLOK:  cpu time      0.0583: real time      0.0616
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1305: real time      5.1625
  RMM-DIIS:  cpu time      4.1208: real time      4.1595
    ORTHCH:  cpu time      1.4356: real time      1.4465
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time     10.7553: real time     10.8402

 eigenvalue-minimisations  :  1445
 total energy-change (2. order) :-0.2123415E-05  (-0.1243827E-06)
 number of electron    1032.0001573 magnetization 
 augmentation part      248.2578358 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3961.91576876
  Ewald energy   TEWEN  =    230102.42075100
  -Hartree energ DENC   =   -387227.05536672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5460.69277064
  PAW double counting   =    166303.56165962  -163358.67858994
  entropy T*S    EENTRO =        -0.00632342
  eigenvalues    EBANDS =    -22169.86606034
  atomic energy  EATOM  =    166346.83695065
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.17843974 eV

  energy without entropy =     -580.17211633  energy(sigma->0) =     -580.17527804


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




 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)
       1-110.8862       2-110.8853       3-110.8860       4-110.8875       5-110.8853
       6-110.8860       7-110.8894       8-110.8875       9-110.8853      10-110.8853
      11-110.8853      12-110.8989      13-110.8895      14-110.8894      15-110.8853
      16-110.8875      17-111.3726      18-111.3716      19-111.3813      20-111.3918
      21-111.3726      22-111.3813      23-111.3919      24-111.3814      25-111.3726
      26-111.3917      27-111.3716      28-111.3717      29-111.3609      30-111.3919
      31-111.3919      32-111.3919      33-111.4272      34-111.4513      35-111.4271
      36-111.4353      37-111.4519      38-111.4270      39-111.4013      40-111.4349
      41-111.4517      42-111.4515      43-111.4517      44-111.4133      45-111.4011
      46-111.4020      47-111.4515      48-111.4352      49-110.9798      50-110.9678
      51-110.9682      52-110.9489      53-110.9800      54-110.9682      55-110.9485
      56-110.9681      57-110.9799      58-110.9488      59-110.9678      60-110.9678
      61-111.0447      62-110.9486      63-110.9491      64-110.9484      65 -65.6229
      66 -35.3645      67 -35.3622      68 -35.3610
 
 
 
 E-fermi :   5.0516     XC(G=0):  -8.1846     alpha+bet :-10.8891

 Fermi energy:         5.0515827125

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.2220      2.00000
      2     -68.1693      2.00000
      3     -68.1691      2.00000
      4     -68.1634      2.00000
      5     -68.1634      2.00000
      6     -68.1554      2.00000
      7     -68.1399      2.00000
      8     -68.1115      2.00000
      9     -68.1052      2.00000
     10     -68.1051      2.00000
     11     -68.1006      2.00000
     12     -68.0905      2.00000
     13     -68.0905      2.00000
     14     -68.0873      2.00000
     15     -68.0797      2.00000
     16     -68.0767      2.00000
     17     -68.0765      2.00000
     18     -68.0623      2.00000
     19     -68.0623      2.00000
     20     -68.0556      2.00000
     21     -68.0542      2.00000
     22     -68.0540      2.00000
     23     -68.0498      2.00000
     24     -68.0335      2.00000
     25     -68.0272      2.00000
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    559       6.0037      0.00000
    560       6.0162      0.00000
    561       6.0243      0.00000
    562       6.0245      0.00000
    563       6.0487      0.00000
    564       6.0587      0.00000
    565       6.0709      0.00000
    566       6.1036      0.00000
    567       6.1052      0.00000
    568       6.1226      0.00000
    569       6.1346      0.00000
    570       6.1750      0.00000
    571       6.1855      0.00000
    572       6.1903      0.00000
    573       6.1940      0.00000
    574       6.1996      0.00000
    575       6.2044      0.00000
    576       6.2096      0.00000
    577       6.2772      0.00000
    578       6.3062      0.00000
    579       6.3124      0.00000
    580       6.3514      0.00000
    581       6.3541      0.00000
    582       6.3583      0.00000
    583       6.3796      0.00000
    584       6.4535      0.00000
    585       6.4565      0.00000
    586       6.4598      0.00000
    587       6.4638      0.00000
    588       6.4711      0.00000
    589       6.5617      0.00000
    590       6.6106      0.00000
    591       6.6157      0.00000
    592       6.6171      0.00000
    593       6.6980      0.00000
    594       6.7061      0.00000
    595       6.7149      0.00000
    596       7.0407      0.00000
    597       7.0472      0.00000
    598       7.0502      0.00000
    599       7.0597      0.00000
    600       7.0651      0.00000
    601       7.0708      0.00000
    602       7.2220      0.00000
    603       7.2372      0.00000
    604       7.3073      0.00000
    605       7.3276      0.00000
    606       7.3292      0.00000
    607       7.3478      0.00000
    608       7.3580      0.00000
    609       7.3668      0.00000
    610       7.3825      0.00000
    611       7.4260      0.00000
    612       7.4320      0.00000
    613       7.5142      0.00000
    614       8.3268      0.00000
    615       8.3449      0.00000
    616       8.3653      0.00000
    617       8.3742      0.00000
    618       8.4424      0.00000
    619       8.5941      0.00000
    620       8.7081      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
-20.850  -0.000  -0.002  11.298   0.000   0.002   0.000   0.020
 -0.000 -20.872   0.000   0.000  11.313  -0.000   0.000  -0.000
 -0.002   0.000 -20.847   0.002  -0.000  11.296   0.001   0.000
 11.298   0.000   0.002   7.483  -0.000  -0.001  -0.000  -0.010
  0.000  11.313  -0.000  -0.000   7.480   0.000  -0.000   0.000
  0.002  -0.000  11.296  -0.001   0.000   7.484  -0.001  -0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.001  -2.143  -0.000
  0.020  -0.000   0.000  -0.010   0.000  -0.000  -0.000  -2.149
  0.000   0.018  -0.000  -0.000  -0.010   0.000   0.001  -0.000
  0.000   0.000   0.020  -0.000  -0.000  -0.010   0.000  -0.001
  0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.001  -2.274  -0.000
  0.023  -0.000   0.000  -0.011   0.000  -0.000  -0.000  -2.280
  0.000   0.020  -0.000  -0.000  -0.011   0.000   0.001  -0.000
  0.000   0.000   0.023  -0.000  -0.000  -0.011   0.000  -0.001
  0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000
 -0.000   0.036   0.000   0.000  -0.016  -0.000  -0.001  -0.000
  0.000  -0.004  -0.000  -0.000  -0.002   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  -0.002  -0.000  -0.007  -0.000  -0.000   0.002
  0.000   1.994  -0.000  -0.000  -0.018   0.000   0.000  -0.000  -0.004   0.000  -0.000   0.000   0.000  -0.007  -0.000  -0.000
 -0.000  -0.000   1.993  -0.000   0.000  -0.022  -0.002   0.000  -0.000   0.005   0.000   0.003  -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   0.000  -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   0.001  -0.104   0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.025   4.459   0.001   0.002  -0.223   0.000  -2.108  -0.000  -0.001   0.122  -0.000
  0.005  -0.000   0.000   0.114   0.000   0.000   0.001   3.616  -0.000  -0.003  -0.222  -0.000  -1.557  -0.000   0.002   0.122
  0.000  -0.004  -0.000   0.000   0.202  -0.000   0.002  -0.000   4.021   0.000  -0.001  -0.001  -0.000  -1.868   0.000   0.001
  0.000   0.000   0.005   0.000  -0.000   0.114  -0.223  -0.003   0.000   3.619   0.001   0.122   0.002   0.000  -1.560  -0.000
 -0.002  -0.000   0.000  -0.025  -0.000  -0.000   0.000  -0.222  -0.001   0.001   4.460  -0.000   0.122   0.001  -0.000  -2.108
 -0.000   0.000   0.003   0.000  -0.000   0.018  -2.108  -0.000  -0.001   0.122  -0.000   1.249  -0.000   0.001  -0.042   0.000
 -0.007   0.000  -0.000  -0.103   0.000   0.000  -0.000  -1.557  -0.000   0.002   0.122  -0.000   0.986  -0.000  -0.006  -0.042
 -0.000  -0.007   0.000  -0.000  -0.118   0.001  -0.001  -0.000  -1.868   0.000   0.001   0.001  -0.000   1.133   0.001  -0.001
 -0.000  -0.000  -0.007   0.000  -0.000  -0.104   0.122   0.002   0.000  -1.560  -0.000  -0.042  -0.006   0.001   0.993  -0.000
  0.002  -0.000  -0.000   0.018   0.000   0.000  -0.000   0.122   0.001  -0.000  -2.108   0.000  -0.042  -0.001  -0.000   1.249
 -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.002  -0.000   0.002   0.000   0.001   0.002   0.000   0.000  -0.000  -0.001
  0.000  -0.013  -0.000  -0.000   0.077   0.001   0.002  -0.000  -0.302   0.000  -0.001  -0.001  -0.000   0.227   0.001   0.001


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.558
    2        2.212   6.044   5.302  13.558
    3        2.211   6.044   5.304  13.558
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.302  13.558
    6        2.211   6.044   5.304  13.558
    7        2.211   6.044   5.304  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.302  13.558
   10        2.212   6.044   5.302  13.558
   11        2.212   6.044   5.302  13.558
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.304  13.558
   14        2.211   6.044   5.304  13.558
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.302  13.558
   17        2.218   6.102   5.275  13.595
   18        2.218   6.102   5.275  13.595
   19        2.218   6.102   5.275  13.595
   20        2.218   6.103   5.272  13.593
   21        2.218   6.102   5.275  13.595
   22        2.218   6.102   5.275  13.595
   23        2.218   6.103   5.272  13.593
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.595
   26        2.218   6.103   5.272  13.593
   27        2.218   6.102   5.275  13.595
   28        2.218   6.102   5.275  13.595
   29        2.218   6.100   5.277  13.595
   30        2.218   6.103   5.272  13.593
   31        2.218   6.103   5.272  13.593
   32        2.218   6.103   5.272  13.593
   33        2.222   6.110   5.285  13.617
   34        2.224   6.112   5.285  13.621
   35        2.222   6.110   5.285  13.617
   36        2.223   6.111   5.286  13.621
   37        2.224   6.112   5.285  13.621
   38        2.222   6.110   5.285  13.617
   39        2.221   6.108   5.280  13.609
   40        2.223   6.111   5.286  13.621
   41        2.224   6.112   5.285  13.621
   42        2.224   6.112   5.285  13.621
   43        2.224   6.112   5.285  13.621
   44        2.221   6.108   5.284  13.614
   45        2.221   6.108   5.280  13.610
   46        2.221   6.108   5.280  13.609
   47        2.224   6.112   5.285  13.621
   48        2.223   6.111   5.286  13.621
   49        2.220   6.054   5.318  13.591
   50        2.218   6.051   5.318  13.587
   51        2.217   6.052   5.317  13.585
   52        2.219   6.052   5.324  13.595
   53        2.220   6.054   5.318  13.591
   54        2.217   6.052   5.317  13.585
   55        2.219   6.052   5.324  13.595
   56        2.217   6.052   5.316  13.585
   57        2.220   6.054   5.318  13.591
   58        2.219   6.052   5.324  13.595
   59        2.218   6.051   5.318  13.587
   60        2.218   6.051   5.318  13.587
   61        2.200   6.072   5.275  13.546
   62        2.219   6.052   5.324  13.595
   63        2.219   6.052   5.324  13.595
   64        2.219   6.052   5.324  13.595
   65        1.226   2.732   0.000   3.958
   66        0.631   0.081   0.000   0.713
   67        0.631   0.081   0.000   0.713
   68        0.631   0.081   0.000   0.713
--------------------------------------------------
tot        145.036 391.934 338.851 875.821
 
    CHARGE:  cpu time      0.4146: real time      0.4169
    FORLOC:  cpu time      0.0154: real time      0.0154
    FORNL :  cpu time      2.5154: real time      2.5341
    STRESS:  cpu time      7.5292: real time      7.5850
    FORCOR:  cpu time      0.0635: real time      0.0639
    FORHAR:  cpu time      0.0264: real time      0.0266
    MIXING:  cpu time      0.0064: real time      0.0064
    OFIELD:  cpu time      0.0001: real time      0.0001

  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  323443.11018323443.02901************     0.26180     0.32106    -1.00378
  Hartree367223.51214367223.50939************     0.16700     0.12046    -0.24256
  E(xc)   -5607.47348 -5607.47421 -5619.17045    -0.00021     0.00084    -0.00364
  Local  ************************737546.49255    -0.45324    -0.41721     1.03383
  n-local  2351.69031  2351.68637  2308.75501     0.00189     0.00370    -0.04284
  augment  5363.38715  5363.38709  5349.34380     0.00722    -0.00363     0.03835
  Kinetic 20411.49209 20411.51191 20438.01313     0.03800    -0.01951     0.13633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -62.91960   -62.91735   -18.61768     0.02245     0.00572    -0.08430
  in kB     -56.10148   -56.09948   -16.60023     0.02002     0.00510    -0.07516
  external pressure =      -42.93 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
 -----------------------------------------------------------------------------------------------
   0.225E+00 -.163E+00 0.550E+04   -.195E+00 0.143E+00 -.550E+04   -.445E-01 0.264E-01 -.328E+01   -.469E-03 0.209E-02 -.526E-02
   0.256E-01 0.114E+01 0.550E+04   -.102E-01 -.108E+01 -.550E+04   -.135E-01 -.471E-01 -.321E+01   0.280E-02 -.897E-03 -.448E-02
   -.510E-01 0.283E+00 0.550E+04   0.510E-01 -.250E+00 -.550E+04   0.278E-03 -.513E-01 -.328E+01   -.410E-03 0.261E-03 -.508E-02
   0.981E+00 0.559E+00 0.550E+04   -.957E+00 -.546E+00 -.549E+04   0.409E-02 0.269E-02 -.324E+01   -.338E-03 0.206E-03 -.432E-02
   -.443E-02 0.117E+01 0.550E+04   -.122E-01 -.111E+01 -.550E+04   0.135E-01 -.471E-01 -.321E+01   -.190E-02 -.515E-03 -.435E-02
   -.263E+00 -.127E+00 0.550E+04   0.237E+00 0.109E+00 -.550E+04   0.440E-01 0.249E-01 -.328E+01   -.442E-03 0.241E-02 -.518E-02
   0.379E-01 0.775E+00 0.550E+04   -.359E-01 -.834E+00 -.549E+04   -.134E-02 0.472E-01 -.332E+01   0.893E-03 -.569E-03 -.320E-02
   -.984E+00 0.576E+00 0.550E+04   0.961E+00 -.563E+00 -.549E+04   -.417E-02 0.224E-02 -.324E+01   -.139E-03 -.513E-03 -.388E-02
   -.104E+01 -.564E+00 0.550E+04   0.985E+00 0.553E+00 -.550E+04   0.475E-01 0.118E-01 -.321E+01   0.205E-02 0.582E-03 -.431E-02
   0.973E+00 -.546E+00 0.550E+04   -.917E+00 0.535E+00 -.550E+04   -.477E-01 0.120E-01 -.321E+01   -.192E-02 0.130E-02 -.480E-02
   -.998E+00 -.614E+00 0.550E+04   0.960E+00 0.572E+00 -.550E+04   0.337E-01 0.356E-01 -.321E+01   0.341E-02 -.288E-03 -.450E-02
   -.202E-01 0.467E-02 0.550E+04   0.190E-01 -.509E-02 -.550E+04   -.204E-03 -.940E-05 -.337E+01   0.630E-03 0.675E-04 -.425E-02
   0.697E+00 -.367E+00 0.550E+04   -.748E+00 0.399E+00 -.549E+04   0.408E-01 -.244E-01 -.332E+01   -.480E-04 -.158E-02 -.381E-02
   -.648E+00 -.384E+00 0.550E+04   0.699E+00 0.414E+00 -.549E+04   -.406E-01 -.228E-01 -.332E+01   -.895E-04 -.230E-02 -.335E-02
   0.989E+00 -.559E+00 0.550E+04   -.950E+00 0.518E+00 -.550E+04   -.342E-01 0.347E-01 -.321E+01   -.384E-02 -.164E-03 -.477E-02
   0.947E-02 -.113E+01 0.550E+04   -.993E-02 0.111E+01 -.549E+04   0.729E-03 -.478E-02 -.324E+01   -.205E-03 -.103E-03 -.448E-02
   -.136E+01 0.659E+00 0.190E+04   0.140E+01 -.685E+00 -.190E+04   -.852E-02 0.506E-02 0.393E+00   0.238E-02 -.317E-03 -.384E-02
   0.801E-01 0.148E+01 0.190E+04   -.790E-01 -.138E+01 -.190E+04   -.414E-03 -.601E-01 0.354E+00   0.249E-03 -.120E-02 -.473E-02
   0.257E+01 0.150E+01 0.190E+04   -.257E+01 -.151E+01 -.190E+04   -.594E-02 -.340E-02 0.356E+00   -.918E-03 0.512E-03 -.615E-02
   -.215E+01 0.518E+00 0.191E+04   0.217E+01 -.521E+00 -.191E+04   0.474E-02 0.249E-01 0.368E+00   0.248E-02 -.379E-03 -.522E-02
   0.133E+01 0.875E+00 0.190E+04   -.137E+01 -.903E+00 -.191E+04   0.862E-02 0.495E-02 0.393E+00   -.259E-02 0.609E-03 -.499E-02
   -.674E-01 -.315E+01 0.190E+04   0.670E-01 0.315E+01 -.190E+04   0.342E-03 0.689E-02 0.356E+00   -.200E-04 0.147E-02 -.491E-02
   0.236E+01 0.531E+00 0.191E+04   -.239E+01 -.535E+00 -.191E+04   -.403E-02 0.251E-01 0.367E+00   -.127E-02 0.188E-03 -.533E-02
   -.283E+01 0.161E+01 0.190E+04   0.284E+01 -.161E+01 -.190E+04   0.615E-02 -.371E-02 0.356E+00   -.286E-03 0.105E-02 -.606E-02
   -.155E+00 -.157E+01 0.190E+04   0.157E+00 0.162E+01 -.190E+04   -.118E-03 -.981E-02 0.393E+00   -.605E-03 0.853E-03 -.597E-02
   -.654E+00 -.215E+01 0.191E+04   0.667E+00 0.218E+01 -.191E+04   0.240E-01 -.903E-02 0.368E+00   -.361E-05 0.344E-03 -.597E-02
   -.134E+01 -.775E+00 0.190E+04   0.125E+01 0.722E+00 -.190E+04   0.522E-01 0.301E-01 0.354E+00   0.227E-02 0.762E-03 -.414E-02
   0.122E+01 -.659E+00 0.190E+04   -.112E+01 0.606E+00 -.190E+04   -.518E-01 0.297E-01 0.355E+00   -.286E-02 0.116E-02 -.573E-02
   0.123E+00 0.235E-01 0.190E+04   -.124E+00 -.218E-01 -.190E+04   0.109E-03 0.835E-04 0.316E+00   0.102E-02 -.176E-02 -.554E-02
   0.660E+00 -.226E+01 0.191E+04   -.670E+00 0.229E+01 -.191E+04   -.237E-01 -.854E-02 0.367E+00   -.411E-03 -.211E-03 -.432E-02
   0.166E+01 0.175E+01 0.191E+04   -.168E+01 -.178E+01 -.191E+04   0.197E-01 -.165E-01 0.368E+00   -.955E-03 -.122E-02 -.491E-02
   -.157E+01 0.162E+01 0.191E+04   0.159E+01 -.164E+01 -.191E+04   -.193E-01 -.162E-01 0.367E+00   0.156E-02 -.183E-02 -.372E-02
   0.145E+02 -.846E+01 -.177E+04   -.145E+02 0.846E+01 0.177E+04   -.179E-01 0.943E-02 -.464E+00   0.215E-02 -.111E-02 -.519E-04
   -.276E+01 0.159E+02 -.175E+04   0.277E+01 -.159E+02 0.175E+04   -.825E-02 0.322E-02 -.464E+00   0.240E-02 -.257E-02 0.226E-02
   -.255E+00 0.168E+02 -.177E+04   0.257E+00 -.168E+02 0.177E+04   -.207E-02 -.198E-01 -.464E+00   -.146E-02 0.131E-02 -.159E-02
   0.150E+01 0.659E+00 -.175E+04   -.151E+01 -.661E+00 0.175E+04   -.853E-02 -.401E-02 -.431E+00   0.147E-02 -.123E-02 -.123E-02
   0.302E+01 0.158E+02 -.175E+04   -.304E+01 -.158E+02 0.175E+04   0.735E-02 0.594E-02 -.464E+00   -.274E-02 -.838E-03 0.145E-02
   -.147E+02 -.832E+01 -.177E+04   0.147E+02 0.832E+01 0.177E+04   0.168E-01 0.109E-01 -.463E+00   -.181E-02 0.642E-03 -.711E-03
   -.295E-01 -.186E+02 -.177E+04   0.259E-01 0.188E+02 0.177E+04   0.360E-02 -.188E+00 -.408E+00   0.144E-02 -.128E-02 -.297E-04
   -.115E+01 0.791E+00 -.175E+04   0.116E+01 -.797E+00 0.175E+04   0.348E-02 -.239E-02 -.429E+00   -.144E-02 0.102E-02 0.864E-04
   -.124E+02 -.105E+02 -.175E+04   0.124E+02 0.105E+02 0.175E+04   -.147E-02 -.961E-02 -.465E+00   -.721E-03 0.251E-02 0.197E-02
   0.121E+02 -.104E+02 -.175E+04   -.121E+02 0.104E+02 0.175E+04   -.615E-03 -.944E-02 -.463E+00   -.250E-02 0.254E-02 -.349E-03
   -.153E+02 -.569E+01 -.175E+04   0.153E+02 0.568E+01 0.175E+04   -.897E-02 0.560E-02 -.464E+00   0.347E-02 -.726E-03 0.289E-02
   -.956E-01 0.241E-01 -.178E+04   0.963E-01 -.247E-01 0.178E+04   0.741E-03 -.501E-04 -.479E+00   -.165E-02 0.107E-02 0.189E-02
   -.159E+02 0.938E+01 -.177E+04   0.160E+02 -.948E+01 0.177E+04   -.165E+00 0.953E-01 -.409E+00   0.131E-02 -.754E-03 -.965E-03
   0.161E+02 0.942E+01 -.177E+04   -.162E+02 -.952E+01 0.177E+04   0.162E+00 0.944E-01 -.407E+00   0.189E-02 -.751E-03 0.110E-02
   0.152E+02 -.524E+01 -.175E+04   -.152E+02 0.523E+01 0.175E+04   0.729E-02 0.522E-02 -.463E+00   -.350E-02 0.850E-03 0.901E-04
   0.193E+00 -.169E+01 -.175E+04   -.197E+00 0.170E+01 0.175E+04   0.168E-02 0.667E-02 -.430E+00   0.168E-02 -.753E-03 -.142E-04
   -.342E+01 0.134E+01 -.552E+04   0.336E+01 -.131E+01 0.552E+04   0.454E-01 -.238E-01 0.317E+01   0.444E-02 -.293E-02 0.379E-02
   0.312E+00 0.680E+02 -.551E+04   -.309E+00 -.679E+02 0.551E+04   -.641E-03 -.219E+00 0.323E+01   -.144E-02 -.167E-02 0.313E-02
   0.572E+02 0.329E+02 -.551E+04   -.571E+02 -.329E+02 0.551E+04   -.165E+00 -.941E-01 0.325E+01   0.123E-02 -.115E-02 0.402E-02
   0.101E+02 0.151E+02 -.546E+04   -.102E+02 -.153E+02 0.545E+04   0.144E+00 0.286E+00 0.320E+01   0.293E-02 -.379E-02 0.349E-02
   0.271E+01 0.233E+01 -.552E+04   -.266E+01 -.230E+01 0.552E+04   -.434E-01 -.279E-01 0.317E+01   -.436E-02 0.240E-03 0.376E-02
   0.362E+00 -.665E+02 -.551E+04   -.362E+00 0.664E+02 0.551E+04   -.188E-02 0.191E+00 0.325E+01   0.141E-02 -.991E-03 0.425E-02
   -.960E+01 0.155E+02 -.545E+04   0.973E+01 -.157E+02 0.545E+04   -.148E+00 0.298E+00 0.320E+01   -.153E-02 -.114E-02 0.309E-02
   -.578E+02 0.333E+02 -.551E+04   0.576E+02 -.333E+02 0.551E+04   0.166E+00 -.947E-01 0.325E+01   -.271E-02 0.154E-02 0.367E-02
   -.717E+00 -.359E+01 -.552E+04   0.720E+00 0.353E+01 0.552E+04   0.121E-02 0.511E-01 0.317E+01   -.309E-02 0.389E-02 0.367E-02
   0.180E+02 0.670E+00 -.546E+04   -.183E+02 -.650E+00 0.545E+04   0.321E+00 -.194E-01 0.320E+01   -.110E-03 0.721E-03 0.377E-02
   -.594E+02 -.342E+02 -.551E+04   0.593E+02 0.341E+02 0.551E+04   0.191E+00 0.109E+00 0.323E+01   0.290E-03 0.177E-02 0.328E-02
   0.586E+02 -.337E+02 -.551E+04   -.584E+02 0.336E+02 0.551E+04   -.189E+00 0.109E+00 0.323E+01   -.458E-02 0.286E-02 0.340E-02
   0.238E+01 0.442E+00 -.527E+04   -.238E+01 -.439E+00 0.527E+04   0.146E-02 -.118E-02 0.147E+01   0.285E-02 -.112E-02 0.268E-02
   -.187E+02 0.104E+01 -.545E+04   0.190E+02 -.103E+01 0.545E+04   -.331E+00 -.187E-01 0.320E+01   0.166E-03 0.243E-02 0.314E-02
   0.896E+01 -.161E+02 -.545E+04   -.912E+01 0.163E+02 0.545E+04   0.178E+00 -.268E+00 0.320E+01   -.392E-03 0.225E-03 0.383E-02
   -.816E+01 -.166E+02 -.545E+04   0.831E+01 0.169E+02 0.545E+04   -.182E+00 -.280E+00 0.320E+01   0.467E-02 -.781E-03 0.372E-02
   0.156E+00 -.111E+00 -.166E+04   -.337E+00 0.134E+00 0.165E+04   0.179E+00 -.278E-01 0.167E+02   0.378E-03 -.137E-03 -.372E-03
   0.591E+02 -.310E+02 -.324E+03   -.652E+02 0.342E+02 0.326E+03   0.613E+01 -.322E+01 -.249E+01   -.829E-04 0.496E-04 0.201E-04
   -.310E+01 0.669E+02 -.324E+03   0.342E+01 -.739E+02 0.327E+03   -.323E+00 0.695E+01 -.241E+01   0.539E-04 -.193E-03 -.346E-04
   -.568E+02 -.358E+02 -.324E+03   0.627E+02 0.396E+02 0.327E+03   -.590E+01 -.372E+01 -.236E+01   0.203E-03 0.766E-04 -.488E-04
 -----------------------------------------------------------------------------------------------
   -.811E-01 0.198E-01 -.556E+01   -.270E-12 -.233E-11 -.318E-10   0.727E-01 -.165E-01 0.557E+01   0.327E-03 -.149E-03 -.885E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00005      1.57380      0.00000        -0.015184      0.008599      0.625313
      2.72580      1.57380      0.00000         0.004879      0.004350      0.639528
     -1.36298      3.93446      0.00000        -0.000054     -0.018464      0.625025
      1.36287      3.93446      0.00000         0.027392      0.015739      0.638386
      5.45165      1.57380      0.00000        -0.004926      0.004688      0.640000
      8.17749      1.57380      0.00000         0.016749      0.009376      0.624849
      4.08872      3.93446      0.00000         0.001646     -0.012497      0.625845
      6.81457      3.93446      0.00000        -0.026889      0.015293      0.637109
     -2.72590      6.29511      0.00000        -0.006258      0.001505      0.639936
     -0.00005      6.29511      0.00000         0.006617      0.002183      0.639617
     -4.08883      8.65577      0.00000        -0.001416     -0.006547      0.640095
     -1.36298      8.65577      0.00000        -0.000622     -0.000405      0.651784
      2.72580      6.29511      0.00000        -0.010820      0.006789      0.625758
      5.45164      6.29511      0.00000         0.010447      0.005194      0.626116
      1.36287      8.65577      0.00000         0.001559     -0.007001      0.639504
      4.08872      8.65577      0.00000         0.000187     -0.031497      0.637722
      1.36298      0.78685      2.15090         0.039546     -0.021264     -0.799182
      4.08883      0.78685      2.15090         0.001017      0.043650     -0.718642
      0.00005      3.14751      2.15090        -0.005650     -0.003780     -0.721352
      2.72590      3.14751      2.15090         0.034437      0.021280     -0.725536
      6.81468      0.78685      2.15090        -0.036031     -0.022900     -0.799738
      9.54053      0.78685      2.15090         0.000047      0.008929     -0.721441
      5.45175      3.14751      2.15090        -0.034640      0.021011     -0.726869
      8.17761      3.14751      2.15090         0.009849     -0.005663     -0.721889
     -1.36287      5.50816      2.15090         0.001324      0.043590     -0.799571
      1.36298      5.50816      2.15090         0.036993      0.017325     -0.724702
     -2.72580      7.86882      2.15090        -0.036781     -0.022140     -0.719376
      0.00005      7.86882      2.15090         0.039803     -0.022729     -0.717518
      4.08883      5.50816      2.15090         0.000361     -0.000043     -0.548056
      6.81468      5.50816      2.15090        -0.034496      0.020321     -0.726888
      2.72590      7.86882      2.15090         0.002429     -0.040960     -0.726042
      5.45176      7.86882      2.15090         0.000329     -0.040240     -0.727072
      0.00137      1.57315      4.27812        -0.015931      0.008826     -0.036317
      2.72401      1.57600      4.28030         0.010595     -0.008700     -0.044933
     -1.36254      3.93562      4.27800        -0.001284     -0.017995     -0.034851
      1.36694      3.93614      4.27361        -0.016709     -0.007457     -0.048198
      5.45428      1.57562      4.28008        -0.012743     -0.007161     -0.045384
      8.17669      1.57295      4.27798         0.015658      0.009972     -0.034813
      4.08883      3.93200      4.28174         0.001603      0.012909     -0.024133
      6.81166      3.93632      4.27302         0.010554     -0.006634     -0.042957
     -2.72615      6.29201      4.28017        -0.001114      0.013488     -0.046075
      0.00119      6.29177      4.28029        -0.002878      0.015946     -0.045540
     -4.09143      8.65662      4.28011         0.012133     -0.005861     -0.045134
     -1.36257      8.65556      4.27486        -0.000006      0.000403     -0.031652
      2.72404      6.29617      4.28193         0.009397     -0.005135     -0.027255
      5.45401      6.29630      4.28162        -0.011206     -0.008026     -0.024444
      1.36633      8.65642      4.28028        -0.014297     -0.003655     -0.045408
      4.08908      8.65156      4.27328        -0.000500      0.015971     -0.045338
      1.36020      0.78882      6.34288        -0.005105      0.003756      0.125775
      4.08938      0.80853      6.33896         0.000395     -0.040690      0.133180
      0.02073      3.15921      6.34284        -0.024396     -0.012699      0.131467
      2.70785      3.11564      6.33983         0.022855      0.040115      0.141789
      6.81800      0.78862      6.34268         0.007891      0.001977      0.128441
      9.54100      0.76320      6.34273        -0.001062      0.027986      0.131129
      5.47117      3.11499      6.33877        -0.023643      0.042062      0.143050
      8.15779      3.15900      6.34268         0.022825     -0.012460      0.131071
     -1.36250      5.50455      6.34275         0.001588     -0.007639      0.127568
      1.32671      5.50749      6.33943         0.046115      0.000917      0.143237
     -2.74440      7.85793      6.33888         0.036051      0.019258      0.134698
      0.01956      7.85770      6.33898        -0.035221      0.020046      0.133816
      4.09021      5.50841      6.40893         0.002791      0.000772      0.102842
      6.85266      5.50772      6.33901        -0.046480      0.000540      0.141475
      2.70827      7.90075      6.33940         0.022484     -0.040050      0.142999
      5.47086      7.90150      6.33907        -0.022520     -0.040539      0.139863
      4.10636      5.51010      8.62810        -0.000436     -0.004847     -0.001715
      3.26124      5.95344      8.99672        -0.000708      0.000839     -0.016608
      4.15099      4.55265      8.98589        -0.003646     -0.001029     -0.011857
      4.91937      6.02285      8.97877        -0.004895      0.001100     -0.012501
 -----------------------------------------------------------------------------------
    total drift:                               -0.008111      0.003143     -0.069719


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.17843974 eV

  energy  without entropy=     -580.17211633  energy(sigma->0) =     -580.17527804
 


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


    POTLOK:  cpu time      0.0733: real time      0.0738


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




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


    WAVPRE:  cpu time      0.0283: real time      0.0306
    FEWALD:  cpu time      0.0013: real time      0.0013

 real space projection operators:
  total allocation   :      15966.66 KBytes
  max/ min on nodes  :       1293.30        669.41

    ORTHCH:  cpu time      2.3203: real time      2.3368
     LOOP+:  cpu time    757.6968: real time    767.2515


--------------------------------------- Ionic step        2  -------------------------------------------




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


    POTLOK:  cpu time      0.0682: real time      0.0695
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     49.1853: real time     50.2089
       DOS:  cpu time      0.0176: real time      0.0177
    CHARGE:  cpu time      0.4126: real time      0.4148
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time     49.6939: real time     50.7211

 eigenvalue-minimisations  :  6920
 total energy-change (2. order) : 0.1478706E-03  (-0.2465656E-01)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2560716 magnetization 

  free energy =  -0.580178289751E+03  energy without entropy=  -0.580171950326E+03


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




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


    POTLOK:  cpu time      0.0589: real time      0.0599
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1045: real time      5.1350
  RMM-DIIS:  cpu time     10.2562: real time     10.3495
    ORTHCH:  cpu time      1.4411: real time      1.4507
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      0.4137: real time      0.4156
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     17.2859: real time     17.4224

 eigenvalue-minimisations  :  6771
 total energy-change (2. order) :-0.3303495E-02  (-0.2845838E-02)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2564617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2862
  0.2862

  free energy =  -0.580181593245E+03  energy without entropy=  -0.580175309036E+03


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0835
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1057: real time      5.1374
  RMM-DIIS:  cpu time      8.9538: real time      9.0370
    ORTHCH:  cpu time      1.4356: real time      1.4454
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.4279: real time      0.4300
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     16.0176: real time     16.1455

 eigenvalue-minimisations  :  5956
 total energy-change (2. order) : 0.9855747E-04  (-0.4691215E-03)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2560139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3861
  0.6753  0.0968

  free energy =  -0.580181494688E+03  energy without entropy=  -0.580175183767E+03


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1688: real time      5.2005
  RMM-DIIS:  cpu time     11.1917: real time     11.2937
    ORTHCH:  cpu time      1.4343: real time      1.4441
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.4140: real time      0.4162
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     18.2808: real time     18.4273

 eigenvalue-minimisations  :  7302
 total energy-change (2. order) :-0.1088050E-04  (-0.1059607E-03)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2559494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  0.8021  0.0993  0.3124

  free energy =  -0.580181505568E+03  energy without entropy=  -0.580175167262E+03


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1190: real time      5.1532
  RMM-DIIS:  cpu time      8.5730: real time      8.6529
    ORTHCH:  cpu time      1.4470: real time      1.4569
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.4151: real time      0.4175
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     15.6258: real time     15.7530

 eigenvalue-minimisations  :  5669
 total energy-change (2. order) : 0.9162934E-04  (-0.1266509E-04)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2572356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  1.1901  1.1901  0.0975  0.2086

  free energy =  -0.580181413939E+03  energy without entropy=  -0.580175092051E+03


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1436: real time      5.1751
  RMM-DIIS:  cpu time      8.2693: real time      8.3449
    ORTHCH:  cpu time      1.4373: real time      1.4484
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      0.4152: real time      0.4175
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     15.3375: real time     15.4589

 eigenvalue-minimisations  :  5364
 total energy-change (2. order) :-0.2170523E-04  (-0.1853505E-04)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2577423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  1.4575  1.4575  0.0977  0.2676  0.1973

  free energy =  -0.580181435644E+03  energy without entropy=  -0.580175100359E+03


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0710: real time      0.0719
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1205: real time      5.1528
  RMM-DIIS:  cpu time      8.1145: real time      8.1888
    ORTHCH:  cpu time      1.4625: real time      1.4731
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.4132: real time      0.4155
    MIXING:  cpu time      0.0025: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     15.1944: real time     15.3147

 eigenvalue-minimisations  :  5295
 total energy-change (2. order) : 0.3077206E-04  (-0.1546067E-04)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2581735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  1.6024  1.0017  1.0017  0.0976  0.2023  0.2395

  free energy =  -0.580181404872E+03  energy without entropy=  -0.580175052964E+03


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1123: real time      5.1447
  RMM-DIIS:  cpu time      5.9407: real time      5.9933
    ORTHCH:  cpu time      1.4613: real time      1.4714
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time     12.5830: real time     12.6789

 eigenvalue-minimisations  :  3777
 total energy-change (2. order) : 0.8753850E-05  (-0.1823736E-05)
 number of electron    1032.0001558 magnetization 
 augmentation part      248.2581735 magnetization 

  free energy =  -0.580181396118E+03  energy without entropy=  -0.580175056375E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.212   6.044   5.302  13.558
    3        2.211   6.044   5.304  13.559
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.302  13.558
    6        2.211   6.044   5.304  13.559
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.302  13.558
   10        2.212   6.044   5.302  13.558
   11        2.212   6.044   5.301  13.557
   12        2.211   6.044   5.303  13.557
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.302  13.558
   17        2.218   6.102   5.275  13.596
   18        2.218   6.102   5.275  13.595
   19        2.218   6.102   5.275  13.595
   20        2.218   6.103   5.272  13.593
   21        2.218   6.102   5.275  13.596
   22        2.218   6.102   5.275  13.595
   23        2.218   6.103   5.272  13.593
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.596
   26        2.218   6.103   5.272  13.593
   27        2.218   6.102   5.275  13.595
   28        2.218   6.102   5.275  13.595
   29        2.218   6.100   5.277  13.595
   30        2.218   6.103   5.272  13.593
   31        2.218   6.103   5.272  13.593
   32        2.218   6.103   5.272  13.593
   33        2.222   6.110   5.285  13.616
   34        2.223   6.112   5.284  13.620
   35        2.222   6.110   5.285  13.616
   36        2.223   6.111   5.286  13.620
   37        2.223   6.112   5.284  13.620
   38        2.222   6.110   5.285  13.616
   39        2.221   6.108   5.280  13.609
   40        2.223   6.111   5.286  13.620
   41        2.223   6.112   5.284  13.620
   42        2.223   6.112   5.284  13.620
   43        2.223   6.112   5.284  13.620
   44        2.221   6.108   5.284  13.614
   45        2.221   6.108   5.280  13.609
   46        2.221   6.108   5.280  13.609
   47        2.223   6.112   5.284  13.620
   48        2.223   6.111   5.286  13.620
   49        2.220   6.054   5.318  13.591
   50        2.218   6.051   5.317  13.586
   51        2.217   6.051   5.316  13.585
   52        2.219   6.051   5.324  13.594
   53        2.220   6.054   5.318  13.591
   54        2.217   6.051   5.316  13.585
   55        2.219   6.052   5.324  13.595
   56        2.217   6.051   5.316  13.585
   57        2.220   6.054   5.318  13.591
   58        2.219   6.051   5.324  13.594
   59        2.218   6.051   5.317  13.586
   60        2.218   6.051   5.317  13.586
   61        2.200   6.072   5.275  13.547
   62        2.219   6.052   5.324  13.595
   63        2.219   6.051   5.324  13.594
   64        2.219   6.052   5.324  13.595
   65        1.226   2.732   0.000   3.958
   66        0.632   0.081   0.000   0.713
   67        0.632   0.081   0.000   0.713
   68        0.631   0.081   0.000   0.713
--------------------------------------------------
tot        145.033 391.931 338.841 875.805
 
    CHARGE:  cpu time      0.4153: real time      0.4176
    FORLOC:  cpu time      0.0150: real time      0.0151
    FORNL :  cpu time      2.4777: real time      2.4967
    STRESS:  cpu time      7.4497: real time      7.5090
    FORCOR:  cpu time      0.0717: real time      0.0722
    FORHAR:  cpu time      0.0261: real time      0.0263
    MIXING:  cpu time      0.0024: real time      0.0025
    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  323338.63432323338.58236************     0.29782     0.31685    -1.01566
  Hartree367121.44990367121.45516************     0.18460     0.11723    -0.25550
  E(xc)   -5607.41461 -5607.41524 -5619.12131    -0.00015     0.00084    -0.00365
  Local  ************************737336.65779    -0.50723    -0.41058     1.05803
  n-local  2351.52062  2351.52044  2308.39425     0.00415     0.00664    -0.04250
  augment  5363.36877  5363.36816  5349.40443     0.00732    -0.00358     0.03896
  Kinetic 20411.30491 20411.31968 20437.67972     0.03855    -0.01948     0.13719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.12178   -63.11417   -19.15403     0.02507     0.00791    -0.08313
  in kB     -56.28176   -56.27498   -17.07846     0.02235     0.00705    -0.07412
  external pressure =      -43.21 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.18139612 eV

  energy  without entropy=     -580.17505637  energy(sigma->0) =     -580.17822625
 
 d Force = 0.2972586E-02[ 0.271E-02, 0.324E-02]  d Energy = 0.2956374E-02 0.162E-04
 d Force = 0.1020286E+03[ 0.102E+03, 0.102E+03]  d Ewald  = 0.1020286E+03-0.936E-06


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


    POTLOK:  cpu time      0.0593: real time      0.0598


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


 Steepest descent step on ions:
 trial-energy change:   -0.002956  1 .order   -0.002973   -0.003237   -0.002708
  (g-gl).g = 0.324E-02      g.g   = 0.324E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.324E-02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   6.12611) maximal distance =0.00552809
 next E    =  -580.188354   (d E  =  -0.00991)


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


    WAVPRE:  cpu time      0.0261: real time      0.0288
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15950.77 KBytes
  max/ min on nodes  :       1292.46        669.13

    ORTHCH:  cpu time      2.2515: real time      2.2707
     LOOP+:  cpu time    172.8339: real time    174.8460


--------------------------------------- Ionic step        3  -------------------------------------------




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


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     47.7431: real time     48.8172
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      0.4142: real time      0.4164
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     48.2431: real time     49.3210

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) : 0.2220879E-01  (-0.2220803E+00)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2529665 magnetization 

  free energy =  -0.580159196080E+03  energy without entropy=  -0.580152796070E+03


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0616
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1007: real time      5.1359
  RMM-DIIS:  cpu time     10.2765: real time     10.3740
    ORTHCH:  cpu time      1.4468: real time      1.4567
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      0.4165: real time      0.4187
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     17.3144: real time     17.4601

 eigenvalue-minimisations  :  6893
 total energy-change (2. order) :-0.2943311E-01  (-0.2555703E-01)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2530730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2950
  0.2950

  free energy =  -0.580188629194E+03  energy without entropy=  -0.580182331807E+03


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




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


    POTLOK:  cpu time      0.0592: real time      0.0601
    SETDIJ:  cpu time      0.0062: real time      0.0062
    EDDIAG:  cpu time      5.1688: real time      5.2000
  RMM-DIIS:  cpu time      9.2779: real time      9.3644
    ORTHCH:  cpu time      1.4361: real time      1.4468
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.4295: real time      0.4317
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     16.3842: real time     16.5158

 eigenvalue-minimisations  :  6210
 total energy-change (2. order) : 0.4509437E-03  (-0.4278443E-02)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2518792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3898
  0.6829  0.0967

  free energy =  -0.580188178250E+03  energy without entropy=  -0.580181824990E+03


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0625
    SETDIJ:  cpu time      0.0058: real time      0.0059
    EDDIAG:  cpu time      5.1163: real time      5.1494
  RMM-DIIS:  cpu time     11.8384: real time     11.9483
    ORTHCH:  cpu time      1.4442: real time      1.4541
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.4152: real time      0.4174
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     18.8842: real time     19.0452

 eigenvalue-minimisations  :  7719
 total energy-change (2. order) :-0.3587615E-04  (-0.9761981E-03)
 number of electron    1032.0001518 magnetization 
 augmentation part      248.2514201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4025
  0.8099  0.0989  0.2986

  free energy =  -0.580188214126E+03  energy without entropy=  -0.580181809472E+03


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0694
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1155: real time      5.1508
  RMM-DIIS:  cpu time      9.3600: real time      9.4619
    ORTHCH:  cpu time      1.4368: real time      1.4484
       DOS:  cpu time      0.0051: real time      0.0052
    CHARGE:  cpu time      0.4136: real time      0.4160
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     16.4071: real time     16.5593

 eigenvalue-minimisations  :  6220
 total energy-change (2. order) : 0.8861266E-03  (-0.1170061E-03)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2554955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  1.1762  1.1762  0.0970  0.2062

  free energy =  -0.580187328000E+03  energy without entropy=  -0.580180964439E+03


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0620
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1227: real time      5.1551
  RMM-DIIS:  cpu time     10.0775: real time     10.1732
    ORTHCH:  cpu time      1.4426: real time      1.4530
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.4288: real time      0.4312
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     17.1410: real time     17.2868

 eigenvalue-minimisations  :  6556
 total energy-change (2. order) :-0.1820569E-03  (-0.1622682E-03)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2573695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  1.4608  1.4608  0.0972  0.2621  0.1956

  free energy =  -0.580187510057E+03  energy without entropy=  -0.580181130025E+03


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0615
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1181: real time      5.1510
  RMM-DIIS:  cpu time     10.6551: real time     10.7551
    ORTHCH:  cpu time      1.4443: real time      1.4550
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.4141: real time      0.4162
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     17.7028: real time     17.8527

 eigenvalue-minimisations  :  7054
 total energy-change (2. order) : 0.2520556E-03  (-0.1438703E-03)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2586404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  1.6435  0.9516  0.9516  0.0972  0.1999  0.2336

  free energy =  -0.580187258001E+03  energy without entropy=  -0.580180837586E+03


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0694
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1591: real time      5.1923
  RMM-DIIS:  cpu time      8.4777: real time      8.5560
    ORTHCH:  cpu time      1.4393: real time      1.4494
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      0.4296: real time      0.4320
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     15.5879: real time     15.7127

 eigenvalue-minimisations  :  5538
 total energy-change (2. order) : 0.5830624E-04  (-0.1859295E-04)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2569865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  1.6509  1.0060  1.0060  0.0972  0.2571  0.2571  0.1892

  free energy =  -0.580187199695E+03  energy without entropy=  -0.580180808113E+03


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1266: real time      5.1583
  RMM-DIIS:  cpu time      8.0374: real time      8.1132
    ORTHCH:  cpu time      1.4494: real time      1.4597
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.4158: real time      0.4181
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     15.1023: real time     15.2233

 eigenvalue-minimisations  :  5277
 total energy-change (2. order) : 0.6922675E-04  (-0.7333482E-05)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2561070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7124
  1.8284  1.0815  1.0815  0.9726  0.0972  0.2535  0.1984  0.1858

  free energy =  -0.580187130468E+03  energy without entropy=  -0.580180735343E+03


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1285: real time      5.1612
  RMM-DIIS:  cpu time      9.3321: real time      9.4171
    ORTHCH:  cpu time      1.4497: real time      1.4599
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      0.4374: real time      0.4397
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     16.4258: real time     16.5570

 eigenvalue-minimisations  :  6029
 total energy-change (2. order) : 0.1905166E-05  (-0.1341003E-04)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2559129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  2.0028  1.0974  1.0974  1.0422  0.0972  0.2734  0.2416  0.1947  0.1810

  free energy =  -0.580187128563E+03  energy without entropy=  -0.580180734923E+03


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0622
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1187: real time      5.1512
  RMM-DIIS:  cpu time      7.5656: real time      7.6355
    ORTHCH:  cpu time      1.4443: real time      1.4547
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      0.4137: real time      0.4161
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time     14.6134: real time     14.7326

 eigenvalue-minimisations  :  4833
 total energy-change (2. order) : 0.1768625E-04  (-0.3544796E-05)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2559442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  2.2074  1.0590  1.0590  1.0564  0.5811  0.0972  0.2547  0.2350  0.1981  0.1811

  free energy =  -0.580187110877E+03  energy without entropy=  -0.580180728311E+03


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0618
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1487: real time      5.1806
  RMM-DIIS:  cpu time      5.5576: real time      5.6079
    ORTHCH:  cpu time      1.4344: real time      1.4447
       DOS:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time     12.2101: real time     12.3071

 eigenvalue-minimisations  :  3479
 total energy-change (2. order) : 0.2873712E-06  (-0.5618636E-06)
 number of electron    1032.0001519 magnetization 
 augmentation part      248.2559442 magnetization 

  free energy =  -0.580187110589E+03  energy without entropy=  -0.580180725078E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.212   6.044   5.301  13.558
    3        2.211   6.044   5.304  13.558
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.301  13.557
    6        2.211   6.044   5.304  13.558
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.301  13.558
   10        2.212   6.044   5.301  13.557
   11        2.212   6.044   5.302  13.558
   12        2.211   6.044   5.304  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.302  13.558
   17        2.218   6.102   5.275  13.596
   18        2.218   6.102   5.275  13.595
   19        2.218   6.102   5.275  13.595
   20        2.218   6.103   5.272  13.594
   21        2.218   6.102   5.275  13.596
   22        2.218   6.102   5.275  13.595
   23        2.218   6.103   5.272  13.594
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.596
   26        2.218   6.103   5.272  13.594
   27        2.218   6.102   5.275  13.595
   28        2.218   6.102   5.275  13.595
   29        2.218   6.101   5.277  13.596
   30        2.218   6.103   5.272  13.594
   31        2.218   6.103   5.272  13.594
   32        2.218   6.103   5.272  13.594
   33        2.222   6.110   5.284  13.615
   34        2.223   6.112   5.284  13.618
   35        2.222   6.110   5.284  13.615
   36        2.223   6.111   5.285  13.619
   37        2.223   6.112   5.284  13.619
   38        2.222   6.110   5.284  13.615
   39        2.221   6.107   5.280  13.608
   40        2.223   6.111   5.285  13.619
   41        2.223   6.112   5.284  13.619
   42        2.223   6.112   5.284  13.618
   43        2.223   6.112   5.284  13.619
   44        2.221   6.108   5.284  13.613
   45        2.221   6.107   5.280  13.608
   46        2.221   6.107   5.280  13.608
   47        2.223   6.112   5.284  13.619
   48        2.223   6.111   5.285  13.619
   49        2.219   6.053   5.316  13.589
   50        2.217   6.051   5.316  13.584
   51        2.217   6.051   5.315  13.583
   52        2.218   6.051   5.322  13.592
   53        2.219   6.053   5.316  13.589
   54        2.217   6.051   5.315  13.583
   55        2.219   6.051   5.322  13.592
   56        2.217   6.051   5.315  13.583
   57        2.219   6.053   5.316  13.589
   58        2.219   6.051   5.322  13.592
   59        2.217   6.051   5.316  13.584
   60        2.217   6.051   5.316  13.584
   61        2.200   6.072   5.273  13.545
   62        2.219   6.051   5.322  13.592
   63        2.219   6.051   5.322  13.592
   64        2.219   6.051   5.322  13.592
   65        1.226   2.733   0.000   3.959
   66        0.632   0.081   0.000   0.713
   67        0.632   0.082   0.000   0.713
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot        145.026 391.922 338.808 875.755
 
    CHARGE:  cpu time      0.4253: real time      0.4277
    FORLOC:  cpu time      0.0150: real time      0.0151
    FORNL :  cpu time      2.5334: real time      2.5526
    STRESS:  cpu time      7.5719: real time      7.6305
    FORCOR:  cpu time      0.0627: real time      0.0631
    FORHAR:  cpu time      0.0264: real time      0.0266
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  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  323025.50146323025.53655************     0.40449     0.30379    -1.05117
  Hartree366811.73692366811.76243************     0.22995     0.12062    -0.28281
  E(xc)   -5607.23195 -5607.23232 -5618.96844     0.00002     0.00083    -0.00368
  Local  ************************736704.03425    -0.65738    -0.40345     1.12128
  n-local  2351.03083  2351.03190  2307.39128     0.00093     0.00636    -0.04898
  augment  5363.33578  5363.33584  5349.57718     0.00711    -0.00365     0.04006
  Kinetic 20410.60571 20410.61449 20436.56144     0.03746    -0.01934     0.13725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.74479   -63.73459   -20.95818     0.02259     0.00516    -0.08805
  in kB     -56.83726   -56.82817   -18.68711     0.02015     0.00460    -0.07851
  external pressure =      -44.12 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.18711059 eV

  energy  without entropy=     -580.18072508  energy(sigma->0) =     -580.18391783
 
 d Force = 0.5792654E-02[ 0.346E-02, 0.813E-02]  d Energy = 0.5714471E-02 0.782E-04
 d Force = 0.3058339E+03[ 0.306E+03, 0.306E+03]  d Ewald  = 0.3058340E+03-0.389E-04


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


    POTLOK:  cpu time      0.0602: real time      0.0607


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




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


    WAVPRE:  cpu time      0.0269: real time      0.0291
    FEWALD:  cpu time      0.0013: real time      0.0013

 real space projection operators:
  total allocation   :      15929.12 KBytes
  max/ min on nodes  :       1291.20        667.73

    ORTHCH:  cpu time      2.2593: real time      2.2753
     LOOP+:  cpu time    239.0226: real time    241.6819


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      0.0614: real time      0.0628
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     47.0545: real time     47.9434
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      0.4135: real time      0.4157
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time     47.5559: real time     48.4486

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) : 0.1135246E+00  (-0.8871784E+00)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2485187 magnetization 

  free energy =  -0.580073586233E+03  energy without entropy=  -0.580067336518E+03


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1301: real time      5.1615
  RMM-DIIS:  cpu time     10.2700: real time     10.3673
    ORTHCH:  cpu time      1.4318: real time      1.4418
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.4160: real time      0.4183
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     17.3201: real time     17.4619

 eigenvalue-minimisations  :  6887
 total energy-change (2. order) :-0.1137213E+00  (-0.1012989E+00)
 number of electron    1032.0001477 magnetization 
 augmentation part      248.2463174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3179
  0.3179

  free energy =  -0.580187307508E+03  energy without entropy=  -0.580181025777E+03


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0634
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1110: real time      5.1424
  RMM-DIIS:  cpu time      9.3653: real time      9.4513
    ORTHCH:  cpu time      1.4776: real time      1.4877
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.4274: real time      0.4296
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     16.4608: real time     16.5914

 eigenvalue-minimisations  :  6210
 total energy-change (2. order) :-0.2423262E-02  (-0.1702163E-01)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2452802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4130
  0.7299  0.0962

  free energy =  -0.580189730770E+03  energy without entropy=  -0.580183704281E+03


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




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


    POTLOK:  cpu time      0.0617: real time      0.0625
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1327: real time      5.1641
  RMM-DIIS:  cpu time     11.6598: real time     11.7661
    ORTHCH:  cpu time      1.4498: real time      1.4598
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.4134: real time      0.4156
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     18.7288: real time     18.8796

 eigenvalue-minimisations  :  7731
 total energy-change (2. order) : 0.7285479E-03  (-0.3746806E-02)
 number of electron    1032.0001475 magnetization 
 augmentation part      248.2456496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4202
  0.8316  0.0983  0.3309

  free energy =  -0.580189002223E+03  energy without entropy=  -0.580182665156E+03


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0612
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1618: real time      5.1946
  RMM-DIIS:  cpu time      9.6133: real time      9.7010
    ORTHCH:  cpu time      1.4380: real time      1.4479
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      0.4140: real time      0.4163
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     16.6964: real time     16.8334

 eigenvalue-minimisations  :  6395
 total energy-change (2. order) : 0.3028621E-02  (-0.4439254E-03)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2528470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  1.1922  1.1922  0.0966  0.2066

  free energy =  -0.580185973602E+03  energy without entropy=  -0.580179772630E+03


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0701
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1411: real time      5.1742
  RMM-DIIS:  cpu time     10.3661: real time     10.4611
    ORTHCH:  cpu time      1.4845: real time      1.4946
       DOS:  cpu time      0.0067: real time      0.0068
    CHARGE:  cpu time      0.4291: real time      0.4314
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     17.5036: real time     17.6462

 eigenvalue-minimisations  :  6858
 total energy-change (2. order) :-0.4905353E-03  (-0.6468665E-03)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2565898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  1.4468  1.4468  0.0968  0.2642  0.1970

  free energy =  -0.580186464137E+03  energy without entropy=  -0.580180082085E+03


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0604
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1291: real time      5.1618
  RMM-DIIS:  cpu time     10.5856: real time     10.6837
    ORTHCH:  cpu time      1.4301: real time      1.4410
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.4153: real time      0.4177
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     17.6341: real time     17.7790

 eigenvalue-minimisations  :  7011
 total energy-change (2. order) : 0.9260766E-03  (-0.5005209E-03)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2585145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  1.5479  1.0244  1.0244  0.0968  0.1997  0.2339

  free energy =  -0.580185538060E+03  energy without entropy=  -0.580179177081E+03


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0615
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1563: real time      5.1888
  RMM-DIIS:  cpu time      9.2266: real time      9.3122
    ORTHCH:  cpu time      1.4341: real time      1.4442
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.4145: real time      0.4167
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     16.3047: real time     16.4361

 eigenvalue-minimisations  :  6027
 total energy-change (2. order) : 0.3266856E-03  (-0.6854412E-04)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2547279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  1.5780  1.0226  1.0226  0.0968  0.3395  0.2665  0.1908

  free energy =  -0.580185211375E+03  energy without entropy=  -0.580178879826E+03


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0716
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1574: real time      5.1892
  RMM-DIIS:  cpu time      9.2126: real time      9.2984
    ORTHCH:  cpu time      1.4376: real time      1.4479
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.4133: real time      0.4155
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     16.3049: real time     16.4360

 eigenvalue-minimisations  :  6065
 total energy-change (2. order) : 0.1089668E-03  (-0.2810323E-04)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2534970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  1.8586  1.1061  1.1061  0.9998  0.0968  0.2535  0.1930  0.2136

  free energy =  -0.580185102408E+03  energy without entropy=  -0.580178764929E+03


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0755
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1141: real time      5.1466
  RMM-DIIS:  cpu time     10.2668: real time     10.3612
    ORTHCH:  cpu time      1.4458: real time      1.4560
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.4153: real time      0.4179
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     17.3273: real time     17.4682

 eigenvalue-minimisations  :  6630
 total energy-change (2. order) : 0.1154328E-04  (-0.4073556E-04)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2532972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6959
  2.0104  1.1073  1.1073  1.0421  0.0968  0.2756  0.2409  0.1913  0.1913

  free energy =  -0.580185090865E+03  energy without entropy=  -0.580178775093E+03


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0859
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      5.1417: real time      5.1736
  RMM-DIIS:  cpu time      8.7848: real time      8.8691
    ORTHCH:  cpu time      1.4476: real time      1.4589
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.4277: real time      0.4302
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     15.9061: real time     16.0373

 eigenvalue-minimisations  :  5731
 total energy-change (2. order) : 0.5996320E-04  (-0.9637639E-05)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2533899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6977
  2.2170  1.0632  1.0632  1.0574  0.6095  0.0968  0.2549  0.2324  0.1968  0.1860

  free energy =  -0.580185030901E+03  energy without entropy=  -0.580178715327E+03


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0708
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1365: real time      5.1708
  RMM-DIIS:  cpu time      6.1702: real time      6.2250
    ORTHCH:  cpu time      1.4444: real time      1.4546
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time     12.8309: real time     12.9313

 eigenvalue-minimisations  :  3906
 total energy-change (2. order) :-0.3218884E-07  (-0.2143727E-05)
 number of electron    1032.0001476 magnetization 
 augmentation part      248.2533899 magnetization 

  free energy =  -0.580185030934E+03  energy without entropy=  -0.580178716034E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.212   6.044   5.301  13.557
    3        2.211   6.044   5.304  13.559
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.301  13.557
    6        2.211   6.044   5.304  13.559
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.301  13.557
   10        2.212   6.044   5.301  13.557
   11        2.212   6.044   5.301  13.557
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.557
   15        2.212   6.044   5.301  13.557
   16        2.212   6.044   5.301  13.557
   17        2.218   6.103   5.275  13.596
   18        2.219   6.102   5.275  13.596
   19        2.218   6.102   5.275  13.596
   20        2.219   6.103   5.272  13.594
   21        2.218   6.103   5.275  13.596
   22        2.218   6.102   5.275  13.596
   23        2.219   6.103   5.272  13.594
   24        2.218   6.102   5.275  13.596
   25        2.218   6.103   5.275  13.596
   26        2.219   6.103   5.272  13.594
   27        2.219   6.102   5.275  13.596
   28        2.219   6.102   5.275  13.596
   29        2.218   6.101   5.278  13.596
   30        2.219   6.103   5.272  13.594
   31        2.219   6.103   5.272  13.594
   32        2.219   6.103   5.272  13.594
   33        2.221   6.109   5.283  13.614
   34        2.223   6.111   5.282  13.615
   35        2.221   6.109   5.283  13.613
   36        2.222   6.110   5.284  13.616
   37        2.223   6.111   5.282  13.616
   38        2.221   6.109   5.283  13.614
   39        2.221   6.107   5.279  13.606
   40        2.222   6.110   5.284  13.616
   41        2.223   6.111   5.282  13.615
   42        2.223   6.111   5.282  13.615
   43        2.223   6.111   5.282  13.616
   44        2.221   6.108   5.284  13.612
   45        2.221   6.107   5.279  13.606
   46        2.221   6.107   5.279  13.606
   47        2.223   6.111   5.282  13.615
   48        2.222   6.110   5.284  13.616
   49        2.218   6.052   5.314  13.584
   50        2.217   6.050   5.314  13.581
   51        2.216   6.050   5.312  13.579
   52        2.218   6.050   5.320  13.587
   53        2.218   6.052   5.314  13.584
   54        2.216   6.050   5.313  13.579
   55        2.218   6.050   5.320  13.588
   56        2.216   6.050   5.312  13.579
   57        2.218   6.052   5.314  13.584
   58        2.218   6.050   5.320  13.587
   59        2.217   6.050   5.314  13.581
   60        2.217   6.050   5.314  13.581
   61        2.200   6.072   5.272  13.545
   62        2.218   6.050   5.320  13.588
   63        2.218   6.050   5.320  13.588
   64        2.218   6.050   5.320  13.588
   65        1.226   2.734   0.000   3.960
   66        0.632   0.082   0.000   0.713
   67        0.632   0.082   0.000   0.714
   68        0.632   0.082   0.000   0.713
--------------------------------------------------
tot        145.012 391.903 338.746 875.660
 
    CHARGE:  cpu time      0.4132: real time      0.4155
    FORLOC:  cpu time      0.0151: real time      0.0152
    FORNL :  cpu time      2.5346: real time      2.5545
    STRESS:  cpu time      7.4533: real time      7.5116
    FORCOR:  cpu time      0.0628: real time      0.0632
    FORHAR:  cpu time      0.0262: real time      0.0264
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  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  322400.56086322400.76748************     0.61183     0.27581    -1.12162
  Hartree366195.13606366195.20453************     0.31698     0.10593    -0.34475
  E(xc)   -5606.87513 -5606.87499 -5618.67031     0.00032     0.00081    -0.00379
  Local  ************************735443.08040    -0.94150    -0.36776     1.26358
  n-local  2350.05012  2350.05009  2305.53735     0.00519     0.00784    -0.05352
  augment  5363.28318  5363.28037  5349.87818     0.00451    -0.00296     0.03952
  Kinetic 20409.32434 20409.30535 20434.45950     0.02757    -0.01689     0.12909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.93877   -64.92463   -24.20692     0.02490     0.00278    -0.09148
  in kB     -57.90186   -57.88924   -21.58380     0.02220     0.00248    -0.08157
  external pressure =      -45.79 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.18503093 eV

  energy  without entropy=     -580.17871603  energy(sigma->0) =     -580.18187348
 
 d Force =-0.1883384E-02[-0.107E-01, 0.692E-02]  d Energy =-0.2079656E-02 0.196E-03
 d Force = 0.6105333E+03[ 0.610E+03, 0.611E+03]  d Ewald  = 0.6105336E+03-0.281E-03


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


    POTLOK:  cpu time      0.0599: real time      0.0603


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




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


    WAVPRE:  cpu time      0.0266: real time      0.0288
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15938.08 KBytes
  max/ min on nodes  :       1292.60        668.15

    ORTHCH:  cpu time      2.2544: real time      2.2703
     LOOP+:  cpu time    243.4455: real time    245.9230


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.0557: real time      0.0571
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     47.2819: real time     47.9312
       DOS:  cpu time      0.0187: real time      0.0188
    CHARGE:  cpu time      0.4256: real time      0.4280
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time     47.7916: real time     48.4449

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) : 0.3762546E-01  (-0.3273810E+00)
 number of electron    1032.0001495 magnetization 
 augmentation part      248.2617163 magnetization 

  free energy =  -0.580147405442E+03  energy without entropy=  -0.580141012935E+03


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0679
    SETDIJ:  cpu time      0.0059: real time      0.0060
    EDDIAG:  cpu time      5.1391: real time      5.1704
  RMM-DIIS:  cpu time     10.3508: real time     10.4474
    ORTHCH:  cpu time      1.4389: real time      1.4489
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.4235: real time      0.4258
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     17.4288: real time     17.5718

 eigenvalue-minimisations  :  6897
 total energy-change (2. order) :-0.4622865E-01  (-0.3780204E-01)
 number of electron    1032.0001495 magnetization 
 augmentation part      248.2576289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2475
  0.2475

  free energy =  -0.580193634094E+03  energy without entropy=  -0.580187101115E+03


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0697
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1215: real time      5.1535
  RMM-DIIS:  cpu time      9.4241: real time      9.5110
    ORTHCH:  cpu time      1.4409: real time      1.4514
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.4152: real time      0.4174
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     16.4795: real time     16.6152

 eigenvalue-minimisations  :  6212
 total energy-change (2. order) : 0.4254870E-02  (-0.6231429E-02)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2598256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3644
  0.6317  0.0970

  free energy =  -0.580189379224E+03  energy without entropy=  -0.580182883728E+03


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0606
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1354: real time      5.1683
  RMM-DIIS:  cpu time     11.7377: real time     11.8457
    ORTHCH:  cpu time      1.4429: real time      1.4533
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.4279: real time      0.4302
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     18.8170: real time     18.9717

 eigenvalue-minimisations  :  7710
 total energy-change (2. order) :-0.4604848E-03  (-0.1402552E-02)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2599870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3886
  0.7534  0.0999  0.3126

  free energy =  -0.580189839709E+03  energy without entropy=  -0.580183451063E+03


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




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


    POTLOK:  cpu time      0.0621: real time      0.0630
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      5.1629: real time      5.1955
  RMM-DIIS:  cpu time      9.4189: real time      9.5059
    ORTHCH:  cpu time      1.4493: real time      1.4615
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      0.4148: real time      0.4172
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     16.5197: real time     16.6548

 eigenvalue-minimisations  :  6235
 total energy-change (2. order) : 0.1117259E-02  (-0.1648190E-03)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2556220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  1.1642  1.1642  0.0982  0.2093

  free energy =  -0.580188722450E+03  energy without entropy=  -0.580182276663E+03


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0610
    SETDIJ:  cpu time      0.0054: real time      0.0054
    EDDIAG:  cpu time      5.1447: real time      5.1767
  RMM-DIIS:  cpu time     10.7650: real time     10.8636
    ORTHCH:  cpu time      1.4393: real time      1.4495
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      0.4148: real time      0.4171
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     17.8368: real time     17.9808

 eigenvalue-minimisations  :  7053
 total energy-change (2. order) :-0.3525645E-03  (-0.2484688E-03)
 number of electron    1032.0001495 magnetization 
 augmentation part      248.2538511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  1.4402  1.4402  0.0983  0.2589  0.1941

  free energy =  -0.580189075014E+03  energy without entropy=  -0.580182677252E+03


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0707
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1545: real time      5.1870
  RMM-DIIS:  cpu time     10.9257: real time     11.0275
    ORTHCH:  cpu time      1.4398: real time      1.4509
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.4159: real time      0.4184
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     18.0177: real time     18.1666

 eigenvalue-minimisations  :  7256
 total energy-change (2. order) : 0.4804978E-03  (-0.1945683E-03)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2529178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  1.5039  1.0209  0.9582  0.0983  0.2014  0.2344

  free energy =  -0.580188594516E+03  energy without entropy=  -0.580182209944E+03


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0766
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1370: real time      5.1725
  RMM-DIIS:  cpu time      8.5965: real time      8.6787
    ORTHCH:  cpu time      1.4461: real time      1.4577
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.4229: real time      0.4254
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     15.6896: real time     15.8225

 eigenvalue-minimisations  :  5635
 total energy-change (2. order) : 0.9764099E-04  (-0.2326008E-04)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2547655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  1.5551  1.0072  1.0072  0.0983  0.2747  0.2747  0.1918

  free energy =  -0.580188496875E+03  energy without entropy=  -0.580182093648E+03


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0710: real time      0.0720
    SETDIJ:  cpu time      0.0059: real time      0.0059
    EDDIAG:  cpu time      5.1804: real time      5.2132
  RMM-DIIS:  cpu time      8.2400: real time      8.3169
    ORTHCH:  cpu time      1.4311: real time      1.4410
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.4146: real time      0.4167
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     15.3499: real time     15.4727

 eigenvalue-minimisations  :  5431
 total energy-change (2. order) : 0.5652683E-04  (-0.9685421E-05)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2555031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7218
  1.8389  1.0925  1.0925  1.0081  0.0983  0.2518  0.2008  0.1913

  free energy =  -0.580188440349E+03  energy without entropy=  -0.580182042238E+03


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0600
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1266: real time      5.1591
  RMM-DIIS:  cpu time     10.2138: real time     10.3070
    ORTHCH:  cpu time      1.4479: real time      1.4579
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.4407: real time      0.4430
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     17.2999: real time     17.4390

 eigenvalue-minimisations  :  6596
 total energy-change (2. order) : 0.1834967E-05  (-0.1940195E-04)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2557529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  1.9967  1.0957  1.0957  1.0416  0.0983  0.2605  0.2388  0.1937  0.1837

  free energy =  -0.580188438514E+03  energy without entropy=  -0.580182035614E+03


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0596
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1071: real time      5.1393
  RMM-DIIS:  cpu time      7.7844: real time      7.8558
    ORTHCH:  cpu time      1.4436: real time      1.4535
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.4149: real time      0.4172
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     14.8213: real time     14.9381

 eigenvalue-minimisations  :  5020
 total energy-change (2. order) : 0.2479163E-04  (-0.3938333E-05)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2556535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  2.2715  1.0550  1.0550  1.0639  0.7378  0.0983  0.2522  0.2277  0.1977  0.1820

  free energy =  -0.580188413722E+03  energy without entropy=  -0.580182003003E+03


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0746
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1381: real time      5.1704
  RMM-DIIS:  cpu time      5.6184: real time      5.6686
    ORTHCH:  cpu time      1.4344: real time      1.4444
       DOS:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time     12.2765: real time     12.3699

 eigenvalue-minimisations  :  3454
 total energy-change (2. order) :-0.1228560E-05  (-0.6625633E-06)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2556535 magnetization 

  free energy =  -0.580188414951E+03  energy without entropy=  -0.580182006385E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.212   6.044   5.301  13.557
    3        2.211   6.044   5.303  13.558
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.301  13.557
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.301  13.557
   10        2.212   6.044   5.301  13.557
   11        2.212   6.044   5.302  13.558
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.304  13.558
   14        2.211   6.044   5.304  13.558
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.302  13.558
   17        2.218   6.102   5.275  13.596
   18        2.218   6.102   5.275  13.595
   19        2.218   6.102   5.275  13.595
   20        2.219   6.103   5.272  13.594
   21        2.218   6.102   5.275  13.596
   22        2.218   6.102   5.275  13.595
   23        2.219   6.103   5.272  13.594
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.596
   26        2.219   6.103   5.272  13.594
   27        2.218   6.102   5.275  13.596
   28        2.218   6.102   5.275  13.595
   29        2.218   6.101   5.277  13.595
   30        2.219   6.103   5.272  13.594
   31        2.219   6.103   5.272  13.594
   32        2.219   6.103   5.273  13.594
   33        2.222   6.109   5.283  13.614
   34        2.223   6.111   5.283  13.617
   35        2.222   6.109   5.283  13.614
   36        2.223   6.110   5.285  13.618
   37        2.223   6.111   5.283  13.617
   38        2.222   6.109   5.283  13.614
   39        2.221   6.107   5.279  13.608
   40        2.223   6.110   5.285  13.618
   41        2.223   6.111   5.283  13.617
   42        2.223   6.111   5.283  13.617
   43        2.223   6.111   5.283  13.617
   44        2.221   6.108   5.283  13.612
   45        2.221   6.107   5.279  13.608
   46        2.221   6.107   5.279  13.608
   47        2.223   6.111   5.283  13.617
   48        2.223   6.110   5.285  13.618
   49        2.219   6.053   5.315  13.587
   50        2.217   6.050   5.315  13.582
   51        2.217   6.051   5.314  13.582
   52        2.218   6.051   5.322  13.590
   53        2.219   6.053   5.315  13.587
   54        2.217   6.051   5.314  13.582
   55        2.218   6.051   5.322  13.591
   56        2.217   6.051   5.314  13.582
   57        2.219   6.053   5.315  13.587
   58        2.218   6.051   5.322  13.591
   59        2.217   6.050   5.315  13.582
   60        2.217   6.050   5.315  13.582
   61        2.200   6.072   5.274  13.546
   62        2.218   6.051   5.322  13.591
   63        2.218   6.051   5.322  13.590
   64        2.218   6.051   5.322  13.591
   65        1.226   2.733   0.000   3.959
   66        0.632   0.081   0.000   0.713
   67        0.632   0.082   0.000   0.713
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot        145.020 391.914 338.784 875.719
 
    CHARGE:  cpu time      0.4224: real time      0.4248
    FORLOC:  cpu time      0.0150: real time      0.0151
    FORNL :  cpu time      2.5194: real time      2.5371
    STRESS:  cpu time      7.5368: real time      7.5921
    FORCOR:  cpu time      0.0640: real time      0.0645
    FORHAR:  cpu time      0.0263: real time      0.0264
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: 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  322779.66876322779.77167************     0.48693     0.29309    -1.07896
  Hartree366568.84296366568.88208************     0.26372     0.11744    -0.30432
  E(xc)   -5607.09073 -5607.09091 -5618.85093     0.00014     0.00082    -0.00372
  Local  ************************736207.59978    -0.77108    -0.39170     1.17258
  n-local  2350.63599  2350.63908  2306.59367     0.00296     0.00799    -0.05110
  augment  5363.31410  5363.31389  5349.70978     0.00654    -0.00354     0.04037
  Kinetic 20410.13332 20410.13424 20435.74705     0.03521    -0.01883     0.13558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.17897   -64.16513   -22.23858     0.02443     0.00526    -0.08956
  in kB     -57.22439   -57.21205   -19.82876     0.02178     0.00469    -0.07986
  external pressure =      -44.76 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.18841495 eV

  energy  without entropy=     -580.18200638  energy(sigma->0) =     -580.18521067
 
 d Force = 0.3239467E-02[-0.769E-05, 0.649E-02]  d Energy = 0.3384017E-02-0.145E-03
 d Force =-0.3703933E+03[-0.371E+03,-0.370E+03]  d Ewald  =-0.3703934E+03 0.552E-04


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


    POTLOK:  cpu time      0.0582: real time      0.0586


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




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


    WAVPRE:  cpu time      0.0271: real time      0.0299
    FEWALD:  cpu time      0.0013: real time      0.0013

 real space projection operators:
  total allocation   :      15948.14 KBytes
  max/ min on nodes  :       1292.46        668.43

    ORTHCH:  cpu time      2.2722: real time      2.2883
     LOOP+:  cpu time    241.2955: real time    243.5134


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.0642: real time      0.0656
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     47.3628: real time     47.8224
       DOS:  cpu time      0.0188: real time      0.0188
    CHARGE:  cpu time      0.4129: real time      0.4150
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     47.8674: real time     48.3305

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) : 0.2992881E-02  (-0.3913611E-01)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2551265 magnetization 

  free energy =  -0.580185420841E+03  energy without entropy=  -0.580179017075E+03


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




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0732
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1384: real time      5.1692
  RMM-DIIS:  cpu time     10.1921: real time     10.2863
    ORTHCH:  cpu time      1.4381: real time      1.4480
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      0.4160: real time      0.4181
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     17.2686: real time     17.4069

 eigenvalue-minimisations  :  6749
 total energy-change (2. order) :-0.4781479E-02  (-0.4437225E-02)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2541805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3328
  0.3328

  free energy =  -0.580190202320E+03  energy without entropy=  -0.580183822132E+03


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1343: real time      5.1651
  RMM-DIIS:  cpu time      9.2930: real time      9.3776
    ORTHCH:  cpu time      1.4585: real time      1.4682
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      0.4197: real time      0.4219
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     16.3821: real time     16.5103

 eigenvalue-minimisations  :  6122
 total energy-change (2. order) :-0.1866326E-03  (-0.7225391E-03)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2535858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3685
  0.6362  0.1008

  free energy =  -0.580190388953E+03  energy without entropy=  -0.580184000547E+03


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0767
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.0932: real time      5.1264
  RMM-DIIS:  cpu time     11.2905: real time     11.3935
    ORTHCH:  cpu time      1.4345: real time      1.4445
       DOS:  cpu time      0.0062: real time      0.0063
    CHARGE:  cpu time      0.4271: real time      0.4293
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     18.3350: real time     18.4844

 eigenvalue-minimisations  :  7316
 total energy-change (2. order) : 0.2752186E-04  (-0.1494315E-03)
 number of electron    1032.0001495 magnetization 
 augmentation part      248.2535811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3775
  0.7100  0.3257  0.0968

  free energy =  -0.580190361431E+03  energy without entropy=  -0.580183967300E+03


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0601
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1596: real time      5.1911
  RMM-DIIS:  cpu time      8.9418: real time      9.0231
    ORTHCH:  cpu time      1.4337: real time      1.4447
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      0.4134: real time      0.4156
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     16.0196: real time     16.1466

 eigenvalue-minimisations  :  5887
 total energy-change (2. order) : 0.1375417E-03  (-0.1946666E-04)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2550104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5648
  0.9874  0.9874  0.0968  0.1876

  free energy =  -0.580190223889E+03  energy without entropy=  -0.580183833374E+03


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




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


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1115: real time      5.1439
  RMM-DIIS:  cpu time      8.8266: real time      8.9075
    ORTHCH:  cpu time      1.4285: real time      1.4384
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.4139: real time      0.4161
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     15.8612: real time     15.9876

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) :-0.4338246E-05  (-0.1043755E-04)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2552450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  1.2527  1.2527  0.0967  0.2019  0.2759

  free energy =  -0.580190228227E+03  energy without entropy=  -0.580183837866E+03


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0608
    SETDIJ:  cpu time      0.0057: real time      0.0058
    EDDIAG:  cpu time      5.1316: real time      5.1630
  RMM-DIIS:  cpu time      8.0995: real time      8.1731
    ORTHCH:  cpu time      1.4381: real time      1.4480
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.4152: real time      0.4174
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     15.1574: real time     15.2754

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) : 0.1636150E-04  (-0.8475636E-05)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2554660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  1.2651  1.2651  0.7691  0.0967  0.1949  0.2379

  free energy =  -0.580190211866E+03  energy without entropy=  -0.580183811302E+03


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0605
    SETDIJ:  cpu time      0.0054: real time      0.0054
    EDDIAG:  cpu time      5.1238: real time      5.1571
  RMM-DIIS:  cpu time      6.1338: real time      6.1909
    ORTHCH:  cpu time      1.4412: real time      1.4517
       DOS:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time     12.7696: real time     12.8716

 eigenvalue-minimisations  :  3844
 total energy-change (2. order) :-0.3751833E-05  (-0.2024779E-05)
 number of electron    1032.0001496 magnetization 
 augmentation part      248.2554660 magnetization 

  free energy =  -0.580190215618E+03  energy without entropy=  -0.580183822104E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.557
    2        2.212   6.044   5.302  13.558
    3        2.211   6.044   5.303  13.558
    4        2.212   6.044   5.301  13.557
    5        2.212   6.044   5.302  13.558
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.303  13.557
    8        2.212   6.044   5.301  13.557
    9        2.212   6.044   5.302  13.558
   10        2.212   6.044   5.302  13.558
   11        2.212   6.044   5.301  13.558
   12        2.211   6.044   5.305  13.559
   13        2.211   6.044   5.302  13.557
   14        2.211   6.044   5.302  13.557
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.301  13.557
   17        2.218   6.102   5.275  13.596
   18        2.218   6.102   5.275  13.596
   19        2.218   6.102   5.275  13.595
   20        2.218   6.103   5.273  13.594
   21        2.218   6.102   5.275  13.596
   22        2.218   6.102   5.275  13.595
   23        2.218   6.103   5.273  13.594
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.596
   26        2.218   6.103   5.273  13.594
   27        2.218   6.102   5.275  13.596
   28        2.218   6.102   5.275  13.596
   29        2.218   6.101   5.277  13.595
   30        2.218   6.103   5.273  13.594
   31        2.218   6.103   5.272  13.594
   32        2.218   6.103   5.272  13.594
   33        2.221   6.109   5.283  13.614
   34        2.223   6.111   5.283  13.617
   35        2.221   6.109   5.283  13.614
   36        2.222   6.110   5.285  13.617
   37        2.223   6.111   5.283  13.617
   38        2.221   6.109   5.283  13.614
   39        2.221   6.107   5.279  13.607
   40        2.222   6.110   5.285  13.617
   41        2.223   6.111   5.283  13.617
   42        2.223   6.111   5.283  13.617
   43        2.223   6.111   5.283  13.617
   44        2.221   6.108   5.283  13.612
   45        2.221   6.107   5.279  13.607
   46        2.221   6.107   5.279  13.607
   47        2.223   6.111   5.283  13.617
   48        2.222   6.110   5.285  13.617
   49        2.219   6.053   5.315  13.587
   50        2.217   6.050   5.314  13.582
   51        2.217   6.051   5.314  13.582
   52        2.218   6.051   5.322  13.590
   53        2.219   6.053   5.315  13.587
   54        2.217   6.051   5.314  13.582
   55        2.218   6.051   5.322  13.591
   56        2.217   6.051   5.314  13.582
   57        2.219   6.053   5.315  13.587
   58        2.218   6.051   5.322  13.591
   59        2.217   6.050   5.314  13.582
   60        2.217   6.050   5.314  13.582
   61        2.200   6.072   5.275  13.547
   62        2.218   6.051   5.322  13.591
   63        2.218   6.051   5.322  13.591
   64        2.218   6.051   5.322  13.591
   65        1.226   2.733   0.000   3.959
   66        0.632   0.082   0.000   0.713
   67        0.631   0.082   0.000   0.713
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot        145.018 391.910 338.779 875.707
 
    CHARGE:  cpu time      0.4206: real time      0.4229
    FORLOC:  cpu time      0.0294: real time      0.0295
    FORNL :  cpu time      2.5034: real time      2.5238
    STRESS:  cpu time      7.5169: real time      7.5795
    FORCOR:  cpu time      0.0627: real time      0.0631
    FORHAR:  cpu time      0.0263: real time      0.0265
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0001: 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  322639.97084322640.04248************     0.50685     0.30151    -1.07469
  Hartree366434.13837366434.18898************     0.27925     0.11032    -0.29892
  E(xc)   -5607.04540 -5607.04559 -5618.81637     0.00018     0.00078    -0.00369
  Local  ************************735930.65043    -0.81142    -0.38818     1.16014
  n-local  2350.50083  2350.50476  2306.30847     0.00485     0.00625    -0.04703
  augment  5363.30674  5363.30524  5349.72347     0.00725    -0.00346     0.04090
  Kinetic 20410.06965 20410.06856 20435.43873     0.03833    -0.01757     0.13610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.30914   -64.30956   -22.62082     0.02530     0.00966    -0.08719
  in kB     -57.34045   -57.34083   -20.16958     0.02255     0.00861    -0.07775
  external pressure =      -44.95 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.19021562 eV

  energy  without entropy=     -580.18382210  energy(sigma->0) =     -580.18701886
 
 d Force = 0.1865784E-02[ 0.171E-02, 0.202E-02]  d Energy = 0.1800667E-02 0.651E-04
 d Force = 0.1377831E+03[ 0.138E+03, 0.138E+03]  d Ewald  = 0.1377831E+03-0.100E-05


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


    POTLOK:  cpu time      0.0591: real time      0.0595


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001801  1 .order   -0.001866   -0.002018   -0.001713
  (g-gl).g = 0.972E-03      g.g   = 0.974E-03  gl.gl    = 0.324E-02
 g(Force)  = 0.974E-03   g(Stress)= 0.000E+00 ortho     = 0.211E-05
 gamma     =   0.30016
 trial     =   2.07164
 opt step  =   8.28656  (harmonic =  13.70238) maximal distance =0.00604276
 next E    =  -580.195090   (d E  =  -0.00667)


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


    WAVPRE:  cpu time      0.0266: real time      0.0290
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15984.26 KBytes
  max/ min on nodes  :       1294.29        669.63

    ORTHCH:  cpu time      2.2623: real time      2.2803
     LOOP+:  cpu time    172.5932: real time    174.0551


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.0634: real time      0.0649
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.4853: real time     46.9308
       DOS:  cpu time      0.0202: real time      0.0203
    CHARGE:  cpu time      0.4126: real time      0.4149
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     46.9898: real time     47.4391

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) : 0.3978227E-01  (-0.3521804E+00)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2553305 magnetization 

  free energy =  -0.580150429591E+03  energy without entropy=  -0.580144081187E+03


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0711: real time      0.0721
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0936: real time      5.1254
  RMM-DIIS:  cpu time     10.3007: real time     10.3965
    ORTHCH:  cpu time      1.4402: real time      1.4514
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.4141: real time      0.4163
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     17.3304: real time     17.4724

 eigenvalue-minimisations  :  6786
 total energy-change (2. order) :-0.4265821E-01  (-0.3994095E-01)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2509773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3421
  0.3421

  free energy =  -0.580193087800E+03  energy without entropy=  -0.580186793585E+03


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0611
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1125: real time      5.1461
  RMM-DIIS:  cpu time      9.4358: real time      9.5218
    ORTHCH:  cpu time      1.4380: real time      1.4482
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.4220: real time      0.4243
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     16.4820: real time     16.6152

 eigenvalue-minimisations  :  6277
 total energy-change (2. order) :-0.2394306E-02  (-0.6564761E-02)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2494346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3655
  0.6302  0.1008

  free energy =  -0.580195482106E+03  energy without entropy=  -0.580189129375E+03


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0625
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1379: real time      5.1708
  RMM-DIIS:  cpu time     11.5114: real time     11.6185
    ORTHCH:  cpu time      1.4437: real time      1.4544
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.4127: real time      0.4149
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     18.5817: real time     18.7359

 eigenvalue-minimisations  :  7582
 total energy-change (2. order) : 0.4472563E-03  (-0.1363900E-02)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2495179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3747
  0.7135  0.3144  0.0962

  free energy =  -0.580195034850E+03  energy without entropy=  -0.580188744902E+03


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0611
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0901: real time      5.1254
  RMM-DIIS:  cpu time      9.6545: real time      9.7565
    ORTHCH:  cpu time      1.4475: real time      1.4593
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      0.4156: real time      0.4181
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     16.6826: real time     16.8354

 eigenvalue-minimisations  :  6342
 total energy-change (2. order) : 0.1314089E-02  (-0.1809075E-03)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2538878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5538
  0.9656  0.9656  0.0962  0.1876

  free energy =  -0.580193720761E+03  energy without entropy=  -0.580187385064E+03


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0613
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1308: real time      5.1630
  RMM-DIIS:  cpu time      9.7732: real time      9.8650
    ORTHCH:  cpu time      1.4471: real time      1.4578
       DOS:  cpu time      0.0053: real time      0.0054
    CHARGE:  cpu time      0.4153: real time      0.4176
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     16.8402: real time     16.9781

 eigenvalue-minimisations  :  6453
 total energy-change (2. order) :-0.3906540E-04  (-0.9164239E-04)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2546969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6157
  1.2534  1.2534  0.0962  0.2021  0.2737

  free energy =  -0.580193759826E+03  energy without entropy=  -0.580187453445E+03


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




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


    POTLOK:  cpu time      0.0612: real time      0.0620
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1217: real time      5.1540
  RMM-DIIS:  cpu time      9.5501: real time      9.6358
    ORTHCH:  cpu time      1.4552: real time      1.4655
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.4290: real time      0.4312
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     16.6296: real time     16.7609

 eigenvalue-minimisations  :  6246
 total energy-change (2. order) : 0.1412277E-03  (-0.7971778E-04)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2556381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  1.2692  1.2692  0.7956  0.0962  0.1952  0.2393

  free energy =  -0.580193618598E+03  energy without entropy=  -0.580187260458E+03


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0615
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1395: real time      5.1767
  RMM-DIIS:  cpu time     10.0771: real time     10.1821
    ORTHCH:  cpu time      1.4543: real time      1.4664
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.4146: real time      0.4172
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     17.1590: real time     17.3170

 eigenvalue-minimisations  :  6642
 total energy-change (2. order) :-0.4083704E-04  (-0.1720652E-04)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2546366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6050
  1.2904  1.2904  0.8908  0.0962  0.2411  0.2411  0.1850

  free energy =  -0.580193659435E+03  energy without entropy=  -0.580187344791E+03


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1417: real time      5.1753
  RMM-DIIS:  cpu time      7.8993: real time      7.9736
    ORTHCH:  cpu time      1.4437: real time      1.4544
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.4437: real time      0.4461
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     14.9994: real time     15.1214

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) : 0.7527470E-04  (-0.5799014E-05)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2537832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  1.2326  1.2326  1.1603  1.1603  0.0962  0.2557  0.1935  0.1839

  free energy =  -0.580193584161E+03  energy without entropy=  -0.580187246207E+03


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0893
    SETDIJ:  cpu time      0.0054: real time      0.0055
    EDDIAG:  cpu time      5.1093: real time      5.1436
  RMM-DIIS:  cpu time      8.2167: real time      8.2920
    ORTHCH:  cpu time      1.4417: real time      1.4519
       DOS:  cpu time      0.0073: real time      0.0074
    CHARGE:  cpu time      0.4157: real time      0.4179
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     15.2872: real time     15.4102

 eigenvalue-minimisations  :  5354
 total energy-change (2. order) :-0.2042647E-04  (-0.5323194E-05)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2540304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  1.9794  1.1672  1.1672  1.0484  0.0962  0.2651  0.2336  0.1941  0.1803

  free energy =  -0.580193604587E+03  energy without entropy=  -0.580187271659E+03


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0627
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1157: real time      5.1477
  RMM-DIIS:  cpu time      6.5362: real time      6.5948
    ORTHCH:  cpu time      1.4462: real time      1.4560
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.4146: real time      0.4168
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     13.5883: real time     13.6917

 eigenvalue-minimisations  :  4132
 total energy-change (2. order) : 0.2102341E-04  (-0.2446023E-05)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2542279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7196
  2.3780  1.1184  1.1184  0.9985  0.6338  0.0962  0.2550  0.2247  0.1940  0.1796

  free energy =  -0.580193583564E+03  energy without entropy=  -0.580187252736E+03


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0602
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1257: real time      5.1577
  RMM-DIIS:  cpu time      5.6559: real time      5.7074
    ORTHCH:  cpu time      1.4347: real time      1.4446
       DOS:  cpu time      0.0062: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time     12.2876: real time     12.3819

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.5185429E-06  (-0.5702437E-06)
 number of electron    1032.0001508 magnetization 
 augmentation part      248.2542279 magnetization 

  free energy =  -0.580193584082E+03  energy without entropy=  -0.580187250949E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.212   6.044   5.302  13.558
    3        2.211   6.044   5.303  13.558
    4        2.212   6.044   5.302  13.557
    5        2.212   6.044   5.302  13.558
    6        2.211   6.044   5.304  13.558
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.302  13.558
   10        2.212   6.044   5.302  13.558
   11        2.212   6.044   5.302  13.558
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.302  13.557
   17        2.218   6.102   5.274  13.594
   18        2.218   6.102   5.274  13.594
   19        2.218   6.102   5.274  13.594
   20        2.218   6.102   5.272  13.592
   21        2.218   6.102   5.274  13.594
   22        2.218   6.102   5.274  13.594
   23        2.218   6.102   5.272  13.592
   24        2.218   6.102   5.274  13.594
   25        2.218   6.102   5.274  13.594
   26        2.218   6.102   5.272  13.592
   27        2.218   6.102   5.274  13.594
   28        2.218   6.102   5.274  13.594
   29        2.218   6.100   5.276  13.594
   30        2.218   6.102   5.272  13.592
   31        2.218   6.102   5.272  13.592
   32        2.218   6.102   5.272  13.592
   33        2.221   6.109   5.283  13.613
   34        2.223   6.111   5.282  13.616
   35        2.221   6.109   5.283  13.613
   36        2.222   6.110   5.284  13.616
   37        2.223   6.111   5.282  13.616
   38        2.221   6.109   5.283  13.613
   39        2.221   6.107   5.279  13.606
   40        2.222   6.110   5.284  13.616
   41        2.223   6.111   5.282  13.616
   42        2.223   6.111   5.282  13.616
   43        2.223   6.111   5.282  13.616
   44        2.221   6.108   5.283  13.611
   45        2.221   6.107   5.279  13.606
   46        2.221   6.107   5.279  13.606
   47        2.223   6.111   5.282  13.616
   48        2.222   6.110   5.284  13.616
   49        2.219   6.053   5.316  13.587
   50        2.217   6.050   5.315  13.583
   51        2.217   6.051   5.314  13.582
   52        2.218   6.051   5.321  13.590
   53        2.219   6.053   5.316  13.587
   54        2.217   6.051   5.314  13.582
   55        2.218   6.051   5.321  13.590
   56        2.217   6.051   5.314  13.582
   57        2.219   6.053   5.316  13.587
   58        2.218   6.051   5.321  13.590
   59        2.217   6.050   5.315  13.583
   60        2.217   6.050   5.315  13.583
   61        2.200   6.073   5.273  13.546
   62        2.218   6.051   5.321  13.590
   63        2.218   6.051   5.321  13.590
   64        2.218   6.051   5.321  13.590
   65        1.226   2.733   0.000   3.959
   66        0.632   0.082   0.000   0.714
   67        0.630   0.081   0.000   0.711
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot        145.010 391.900 338.761 875.671
 
    CHARGE:  cpu time      0.4109: real time      0.4131
    FORLOC:  cpu time      0.0151: real time      0.0151
    FORNL :  cpu time      2.4918: real time      2.5104
    STRESS:  cpu time      7.5831: real time      7.6389
    FORCOR:  cpu time      0.0642: real time      0.0646
    FORHAR:  cpu time      0.0263: real time      0.0264
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  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  322221.13932322221.11634************     0.56604     0.32797    -1.06244
  Hartree366017.07295366017.13773************     0.31992     0.11984    -0.28309
  E(xc)   -5606.90681 -5606.90706 -5618.71230     0.00029     0.00067    -0.00362
  Local  ************************735086.84706    -0.92589    -0.40847     1.12479
  n-local  2350.16154  2350.16877  2305.47400     0.00589     0.00154    -0.04402
  augment  5363.28472  5363.28486  5349.80194     0.00931    -0.00392     0.04223
  Kinetic 20409.72583 20409.73865 20434.52890     0.04730    -0.01506     0.13660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.57935   -64.62857   -24.05287     0.02287     0.02257    -0.08956
  in kB     -57.58139   -57.62527   -21.44645     0.02039     0.02012    -0.07985
  external pressure =      -45.55 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.19358408 eV

  energy  without entropy=     -580.18725095  energy(sigma->0) =     -580.19041752
 
 d Force = 0.3713457E-02[ 0.229E-02, 0.514E-02]  d Energy = 0.3368465E-02 0.345E-03
 d Force = 0.4130999E+03[ 0.413E+03, 0.413E+03]  d Ewald  = 0.4130999E+03-0.245E-04


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


    POTLOK:  cpu time      0.0674: real time      0.0680


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




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


    WAVPRE:  cpu time      0.0266: real time      0.0288
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      16012.66 KBytes
  max/ min on nodes  :       1295.70        672.02

    ORTHCH:  cpu time      2.3070: real time      2.3239
     LOOP+:  cpu time    235.8840: real time    237.8844


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.0529: real time      0.0543
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.4870: real time     47.0552
       DOS:  cpu time      0.0191: real time      0.0192
    CHARGE:  cpu time      0.4142: real time      0.4163
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     46.9820: real time     47.5538

 eigenvalue-minimisations  :  6440
 total energy-change (2. order) : 0.1740457E+00  (-0.1408128E+01)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2582493 magnetization 

  free energy =  -0.580019537867E+03  energy without entropy=  -0.580013368971E+03


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.0693: real time      5.1006
  RMM-DIIS:  cpu time     10.3671: real time     10.4629
    ORTHCH:  cpu time      1.4401: real time      1.4500
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.4168: real time      0.4190
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     17.3651: real time     17.5051

 eigenvalue-minimisations  :  6829
 total energy-change (2. order) :-0.1656474E+00  (-0.1595567E+00)
 number of electron    1032.0001585 magnetization 
 augmentation part      248.2435971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3780
  0.3780

  free energy =  -0.580185185260E+03  energy without entropy=  -0.580179079024E+03


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0709
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1183: real time      5.1505
  RMM-DIIS:  cpu time      9.3732: real time      9.4607
    ORTHCH:  cpu time      1.4401: real time      1.4501
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.4160: real time      0.4182
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     16.4309: real time     16.5639

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) :-0.1750878E-01  (-0.2651414E-01)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2420297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3740
  0.6452  0.1027

  free energy =  -0.580202694039E+03  energy without entropy=  -0.580196399965E+03


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0619
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.0985: real time      5.1308
  RMM-DIIS:  cpu time     11.5564: real time     11.6611
    ORTHCH:  cpu time      1.4670: real time      1.4773
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      0.4142: real time      0.4166
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     18.6179: real time     18.7685

 eigenvalue-minimisations  :  7579
 total energy-change (2. order) : 0.4057365E-02  (-0.5341692E-02)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2431403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3768
  0.7320  0.3033  0.0951

  free energy =  -0.580198636674E+03  energy without entropy=  -0.580192696397E+03


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0613
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1259: real time      5.1585
  RMM-DIIS:  cpu time      9.5393: real time      9.6264
    ORTHCH:  cpu time      1.4454: real time      1.4556
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.4144: real time      0.4164
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     16.5951: real time     16.7307

 eigenvalue-minimisations  :  6361
 total energy-change (2. order) : 0.5676145E-02  (-0.7269839E-03)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2518260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5271
  0.9136  0.9136  0.0953  0.1858

  free energy =  -0.580192960529E+03  energy without entropy=  -0.580186762142E+03


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0600
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1300: real time      5.1648
  RMM-DIIS:  cpu time      9.9596: real time     10.0541
    ORTHCH:  cpu time      1.4318: real time      1.4430
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      0.4166: real time      0.4188
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     17.0065: real time     17.1536

 eigenvalue-minimisations  :  6596
 total energy-change (2. order) :-0.9253330E-05  (-0.3278573E-03)
 number of electron    1032.0001585 magnetization 
 augmentation part      248.2532126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5983
  1.2106  1.2106  0.0953  0.2035  0.2713

  free energy =  -0.580192969782E+03  energy without entropy=  -0.580186913468E+03


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0700
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.0982: real time      5.1317
  RMM-DIIS:  cpu time      9.6944: real time      9.7849
    ORTHCH:  cpu time      1.4359: real time      1.4458
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.4234: real time      0.4261
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     16.7306: real time     16.8700

 eigenvalue-minimisations  :  6431
 total energy-change (2. order) : 0.4875732E-03  (-0.2994577E-03)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2551483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  1.2500  1.2500  0.7741  0.0953  0.1936  0.2351

  free energy =  -0.580192482209E+03  energy without entropy=  -0.580186226595E+03


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




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


    POTLOK:  cpu time      0.0600: real time      0.0609
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1544: real time      5.1857
  RMM-DIIS:  cpu time     10.5506: real time     10.6471
    ORTHCH:  cpu time      1.4384: real time      1.4483
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      0.4142: real time      0.4164
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     17.6292: real time     17.7700

 eigenvalue-minimisations  :  6925
 total energy-change (2. order) :-0.2811705E-03  (-0.8360848E-04)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2536688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  1.2855  1.2855  0.8995  0.0953  0.2335  0.2335  0.1815

  free energy =  -0.580192763380E+03  energy without entropy=  -0.580186669951E+03


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0860: real time      5.1189
  RMM-DIIS:  cpu time      9.4421: real time      9.5311
    ORTHCH:  cpu time      1.4382: real time      1.4486
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      0.4133: real time      0.4157
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     16.4509: real time     16.5865

 eigenvalue-minimisations  :  6241
 total energy-change (2. order) : 0.4351661E-03  (-0.2637344E-04)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2517711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  1.2781  1.2781  1.0753  1.0753  0.0953  0.2551  0.1940  0.1812

  free energy =  -0.580192328214E+03  energy without entropy=  -0.580186168540E+03


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0709
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1328: real time      5.1659
  RMM-DIIS:  cpu time      9.9224: real time     10.0140
    ORTHCH:  cpu time      1.4365: real time      1.4463
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.4147: real time      0.4170
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     16.9884: real time     17.1262

 eigenvalue-minimisations  :  6507
 total energy-change (2. order) :-0.8663372E-04  (-0.1902749E-04)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2523290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  1.9624  1.1648  1.1648  1.0595  0.0953  0.2653  0.2338  0.1941  0.1789

  free energy =  -0.580192414847E+03  energy without entropy=  -0.580186252689E+03


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0696
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.0890: real time      5.1211
  RMM-DIIS:  cpu time      8.5468: real time      8.6234
    ORTHCH:  cpu time      1.4325: real time      1.4424
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.4275: real time      0.4297
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     15.5781: real time     15.6999

 eigenvalue-minimisations  :  5555
 total energy-change (2. order) : 0.7480115E-04  (-0.8504147E-05)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2528632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  2.2989  1.1286  1.1286  1.0220  0.5379  0.0953  0.2536  0.1946  0.1788  0.2255

  free energy =  -0.580192340046E+03  energy without entropy=  -0.580186194026E+03


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1235: real time      5.1546
  RMM-DIIS:  cpu time      7.0461: real time      7.1095
    ORTHCH:  cpu time      1.4387: real time      1.4489
       DOS:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time     13.6792: real time     13.7849

 eigenvalue-minimisations  :  4436
 total energy-change (2. order) :-0.2292451E-05  (-0.3218392E-05)
 number of electron    1032.0001584 magnetization 
 augmentation part      248.2528632 magnetization 

  free energy =  -0.580192342339E+03  energy without entropy=  -0.580186191119E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.212   6.044   5.302  13.558
    3        2.211   6.044   5.304  13.558
    4        2.212   6.044   5.301  13.557
    5        2.212   6.044   5.302  13.558
    6        2.211   6.044   5.304  13.558
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.557
    9        2.212   6.044   5.302  13.558
   10        2.212   6.044   5.302  13.558
   11        2.212   6.044   5.302  13.558
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.301  13.557
   17        2.217   6.101   5.273  13.591
   18        2.218   6.101   5.273  13.592
   19        2.218   6.101   5.273  13.592
   20        2.218   6.102   5.271  13.590
   21        2.217   6.101   5.273  13.592
   22        2.218   6.101   5.273  13.592
   23        2.218   6.102   5.271  13.590
   24        2.218   6.101   5.273  13.592
   25        2.217   6.101   5.273  13.592
   26        2.218   6.102   5.271  13.590
   27        2.218   6.101   5.273  13.592
   28        2.218   6.101   5.273  13.592
   29        2.217   6.100   5.275  13.592
   30        2.218   6.102   5.271  13.590
   31        2.218   6.102   5.271  13.590
   32        2.218   6.102   5.271  13.590
   33        2.221   6.108   5.282  13.612
   34        2.222   6.110   5.281  13.613
   35        2.221   6.108   5.282  13.612
   36        2.222   6.109   5.283  13.614
   37        2.222   6.110   5.281  13.613
   38        2.221   6.108   5.282  13.612
   39        2.221   6.106   5.278  13.605
   40        2.222   6.109   5.283  13.614
   41        2.222   6.110   5.281  13.613
   42        2.222   6.110   5.281  13.613
   43        2.222   6.110   5.281  13.613
   44        2.221   6.107   5.283  13.610
   45        2.221   6.106   5.278  13.605
   46        2.221   6.106   5.278  13.605
   47        2.222   6.110   5.281  13.613
   48        2.222   6.109   5.283  13.614
   49        2.219   6.053   5.316  13.588
   50        2.217   6.050   5.315  13.583
   51        2.217   6.051   5.315  13.582
   52        2.218   6.051   5.321  13.589
   53        2.219   6.053   5.316  13.587
   54        2.217   6.051   5.315  13.582
   55        2.218   6.051   5.321  13.590
   56        2.217   6.051   5.315  13.582
   57        2.219   6.053   5.316  13.587
   58        2.218   6.051   5.321  13.589
   59        2.217   6.050   5.315  13.583
   60        2.217   6.050   5.315  13.583
   61        2.201   6.074   5.274  13.548
   62        2.218   6.051   5.321  13.590
   63        2.218   6.051   5.321  13.589
   64        2.218   6.051   5.321  13.590
   65        1.226   2.733   0.000   3.959
   66        0.633   0.082   0.000   0.715
   67        0.628   0.080   0.000   0.708
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot        144.995 391.879 338.729 875.603
 
    CHARGE:  cpu time      0.4115: real time      0.4137
    FORLOC:  cpu time      0.0149: real time      0.0150
    FORNL :  cpu time      2.4977: real time      2.5166
    STRESS:  cpu time      7.4987: real time      7.5549
    FORCOR:  cpu time      0.0758: real time      0.0763
    FORHAR:  cpu time      0.0263: real time      0.0265
    MIXING:  cpu time      0.0028: real time      0.0029
    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  321384.65593321384.44007************     0.68219     0.38644    -1.04047
  Hartree365190.41343365190.51165************     0.40131     0.13205    -0.25192
  E(xc)   -5606.63548 -5606.63584 -5618.51131     0.00050     0.00044    -0.00348
  Local  ************************733407.95079    -1.15049    -0.44797     1.05865
  n-local  2349.40737  2349.43621  2303.50386     0.00961    -0.00425    -0.04770
  augment  5363.22554  5363.22715  5349.96779     0.01266    -0.00466     0.04435
  Kinetic 20409.16499 20409.19978 20432.74405     0.06309    -0.01012     0.13592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -65.17470   -65.30370   -26.98909     0.01888     0.05193    -0.10466
  in kB     -58.11222   -58.22724   -24.06449     0.01683     0.04630    -0.09332
  external pressure =      -46.80 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.19234234 eV

  energy  without entropy=     -580.18619112  energy(sigma->0) =     -580.18926673
 
 d Force =-0.7715020E-03[-0.612E-02, 0.457E-02]  d Energy =-0.1241744E-02 0.470E-03
 d Force = 0.8250756E+03[ 0.824E+03, 0.826E+03]  d Ewald  = 0.8250758E+03-0.210E-03


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


    POTLOK:  cpu time      0.0594: real time      0.0598


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




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


    WAVPRE:  cpu time      0.0369: real time      0.0393
    FEWALD:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      15999.88 KBytes
  max/ min on nodes  :       1294.29        671.74

    ORTHCH:  cpu time      2.3058: real time      2.3220
     LOOP+:  cpu time    243.0115: real time    245.1700


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0563: real time      0.0576
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.6797: real time     47.2241
       DOS:  cpu time      0.0184: real time      0.0185
    CHARGE:  cpu time      0.4145: real time      0.4166
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     47.1772: real time     47.7251

 eigenvalue-minimisations  :  6440
 total energy-change (2. order) : 0.5438047E-01  (-0.4613571E+00)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2550420 magnetization 

  free energy =  -0.580137959579E+03  energy without entropy=  -0.580131717260E+03


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0593
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0655: real time      5.0985
  RMM-DIIS:  cpu time     10.4007: real time     10.4995
    ORTHCH:  cpu time      1.4366: real time      1.4477
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.4220: real time      0.4246
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     17.3919: real time     17.5418

 eigenvalue-minimisations  :  6846
 total energy-change (2. order) :-0.5905118E-01  (-0.5243602E-01)
 number of electron    1032.0001532 magnetization 
 augmentation part      248.2555155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2960
  0.2960

  free energy =  -0.580197010763E+03  energy without entropy=  -0.580190636575E+03


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0705
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1369: real time      5.1710
  RMM-DIIS:  cpu time      9.3786: real time      9.4665
    ORTHCH:  cpu time      1.4399: real time      1.4500
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.4218: real time      0.4241
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     16.4597: real time     16.5952

 eigenvalue-minimisations  :  6267
 total energy-change (2. order) : 0.1132000E-02  (-0.8449795E-02)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2586783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3537
  0.6074  0.1000

  free energy =  -0.580195878763E+03  energy without entropy=  -0.580189637058E+03


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0611
    SETDIJ:  cpu time      0.0057: real time      0.0058
    EDDIAG:  cpu time      5.0958: real time      5.1276
  RMM-DIIS:  cpu time     11.6051: real time     11.7110
    ORTHCH:  cpu time      1.4396: real time      1.4498
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.4242: real time      0.4264
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     18.6318: real time     18.7876

 eigenvalue-minimisations  :  7566
 total energy-change (2. order) :-0.2529751E-03  (-0.1783666E-02)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2578685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3729
  0.6977  0.3237  0.0973

  free energy =  -0.580196131739E+03  energy without entropy=  -0.580189791961E+03


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0686
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0650: real time      5.0967
  RMM-DIIS:  cpu time      9.5041: real time      9.5919
    ORTHCH:  cpu time      1.4446: real time      1.4544
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.4151: real time      0.4173
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     16.5047: real time     16.6411

 eigenvalue-minimisations  :  6325
 total energy-change (2. order) : 0.1584040E-02  (-0.2325525E-03)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2535686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5731
  1.0029  1.0029  0.0972  0.1895

  free energy =  -0.580194547699E+03  energy without entropy=  -0.580188303468E+03


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0724
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1047: real time      5.1361
  RMM-DIIS:  cpu time      9.7446: real time      9.8339
    ORTHCH:  cpu time      1.4349: real time      1.4460
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.4237: real time      0.4260
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     16.7931: real time     16.9281

 eigenvalue-minimisations  :  6438
 total energy-change (2. order) :-0.1134192E-03  (-0.1292595E-03)
 number of electron    1032.0001532 magnetization 
 augmentation part      248.2525915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  1.2637  1.2637  0.0971  0.1999  0.2624

  free energy =  -0.580194661118E+03  energy without entropy=  -0.580188352698E+03


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0601
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.0930: real time      5.1274
  RMM-DIIS:  cpu time      9.4475: real time      9.5372
    ORTHCH:  cpu time      1.4535: real time      1.4644
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.4367: real time      0.4391
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     16.5031: real time     16.6414

 eigenvalue-minimisations  :  6262
 total energy-change (2. order) : 0.2427202E-03  (-0.9922716E-04)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2522862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6199
  1.2594  1.2594  0.6758  0.0971  0.1942  0.2335

  free energy =  -0.580194418398E+03  energy without entropy=  -0.580188200539E+03


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0596
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1307: real time      5.1656
  RMM-DIIS:  cpu time     10.3041: real time     10.3998
    ORTHCH:  cpu time      1.4412: real time      1.4514
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.4151: real time      0.4173
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     17.3627: real time     17.5067

 eigenvalue-minimisations  :  6759
 total energy-change (2. order) :-0.4078628E-04  (-0.2374785E-04)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2530648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  1.2850  1.2850  0.8667  0.0972  0.2335  0.2335  0.1814

  free energy =  -0.580194459184E+03  energy without entropy=  -0.580188184767E+03


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




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


    POTLOK:  cpu time      0.0687: real time      0.0695
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.0892: real time      5.1214
  RMM-DIIS:  cpu time      8.4181: real time      8.4950
    ORTHCH:  cpu time      1.4383: real time      1.4481
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      0.4237: real time      0.4259
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     15.4531: real time     15.5752

 eigenvalue-minimisations  :  5455
 total energy-change (2. order) : 0.9319506E-04  (-0.7193705E-05)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2542651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6851
  1.2996  1.2996  1.0764  1.0764  0.0971  0.2562  0.1945  0.1811

  free energy =  -0.580194365989E+03  energy without entropy=  -0.580188114652E+03


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0712
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.0721: real time      5.1043
  RMM-DIIS:  cpu time      8.6209: real time      8.6994
    ORTHCH:  cpu time      1.4351: real time      1.4466
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.4152: real time      0.4176
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     15.6266: real time     15.7522

 eigenvalue-minimisations  :  5545
 total energy-change (2. order) :-0.3230790E-04  (-0.6888178E-05)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2540657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  1.9147  1.1665  1.1665  1.0524  0.0971  0.2671  0.2320  0.1952  0.1792

  free energy =  -0.580194398297E+03  energy without entropy=  -0.580188144971E+03


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0601
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.0905: real time      5.1226
  RMM-DIIS:  cpu time      7.0178: real time      7.0810
    ORTHCH:  cpu time      1.4614: real time      1.4717
       DOS:  cpu time      0.0138: real time      0.0139
    CHARGE:  cpu time      0.4144: real time      0.4167
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time     14.0657: real time     14.1746

 eigenvalue-minimisations  :  4443
 total energy-change (2. order) : 0.2014474E-04  (-0.3189738E-05)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2537955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  2.3395  1.1112  1.1112  1.0048  0.6093  0.0971  0.2549  0.1790  0.1950  0.2209

  free energy =  -0.580194378152E+03  energy without entropy=  -0.580188119278E+03


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0580
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1288: real time      5.1609
  RMM-DIIS:  cpu time      5.6951: real time      5.7476
    ORTHCH:  cpu time      1.4388: real time      1.4489
       DOS:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time     12.3303: real time     12.4260

 eigenvalue-minimisations  :  3577
 total energy-change (2. order) :-0.7282651E-06  (-0.7636979E-06)
 number of electron    1032.0001533 magnetization 
 augmentation part      248.2537955 magnetization 

  free energy =  -0.580194378881E+03  energy without entropy=  -0.580188124032E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.212   6.044   5.301  13.557
    3        2.211   6.044   5.303  13.558
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.301  13.557
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.301  13.557
   10        2.212   6.044   5.301  13.557
   11        2.212   6.044   5.301  13.557
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.301  13.557
   16        2.212   6.044   5.302  13.558
   17        2.218   6.102   5.274  13.593
   18        2.218   6.101   5.274  13.593
   19        2.218   6.102   5.274  13.593
   20        2.218   6.102   5.271  13.592
   21        2.218   6.102   5.274  13.593
   22        2.218   6.102   5.274  13.593
   23        2.218   6.102   5.271  13.592
   24        2.218   6.102   5.274  13.593
   25        2.218   6.102   5.274  13.593
   26        2.218   6.102   5.271  13.592
   27        2.218   6.101   5.274  13.593
   28        2.218   6.101   5.274  13.593
   29        2.217   6.100   5.276  13.594
   30        2.218   6.102   5.271  13.592
   31        2.218   6.102   5.271  13.592
   32        2.218   6.102   5.271  13.592
   33        2.221   6.109   5.283  13.612
   34        2.222   6.110   5.282  13.615
   35        2.221   6.109   5.283  13.612
   36        2.222   6.110   5.284  13.615
   37        2.223   6.110   5.282  13.615
   38        2.221   6.109   5.283  13.612
   39        2.221   6.107   5.279  13.606
   40        2.222   6.110   5.284  13.616
   41        2.223   6.110   5.282  13.615
   42        2.222   6.110   5.282  13.615
   43        2.223   6.110   5.282  13.615
   44        2.221   6.107   5.283  13.611
   45        2.221   6.107   5.279  13.606
   46        2.221   6.107   5.279  13.606
   47        2.222   6.110   5.282  13.615
   48        2.222   6.110   5.284  13.615
   49        2.219   6.053   5.315  13.586
   50        2.217   6.050   5.315  13.583
   51        2.217   6.051   5.314  13.581
   52        2.218   6.051   5.321  13.590
   53        2.219   6.053   5.315  13.586
   54        2.217   6.051   5.314  13.581
   55        2.218   6.051   5.322  13.591
   56        2.217   6.051   5.314  13.581
   57        2.219   6.053   5.315  13.586
   58        2.218   6.051   5.321  13.590
   59        2.217   6.050   5.315  13.583
   60        2.217   6.050   5.315  13.582
   61        2.200   6.073   5.275  13.548
   62        2.218   6.051   5.322  13.591
   63        2.218   6.051   5.321  13.590
   64        2.218   6.051   5.322  13.591
   65        1.226   2.733   0.000   3.959
   66        0.633   0.082   0.000   0.714
   67        0.629   0.081   0.000   0.710
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot        145.004 391.891 338.748 875.642
 
    CHARGE:  cpu time      0.4136: real time      0.4157
    FORLOC:  cpu time      0.0149: real time      0.0150
    FORNL :  cpu time      2.5142: real time      2.5327
    STRESS:  cpu time      7.5449: real time      7.6039
    FORCOR:  cpu time      0.0630: real time      0.0634
    FORHAR:  cpu time      0.0263: real time      0.0264
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: 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  321863.06216321862.95726************     0.61610     0.35210    -1.05264
  Hartree365664.71950365664.79769************     0.35520     0.12469    -0.26798
  E(xc)   -5606.79122 -5606.79151 -5618.62598     0.00039     0.00057    -0.00356
  Local  ************************734369.67354    -1.02362    -0.42407     1.09412
  n-local  2349.85563  2349.86788  2304.64924     0.00894    -0.00078    -0.05901
  augment  5363.25612  5363.25691  5349.86502     0.01092    -0.00426     0.04324
  Kinetic 20409.50345 20409.52586 20433.75323     0.05471    -0.01298     0.13651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.83194   -64.91950   -25.25216     0.02264     0.03527    -0.10933
  in kB     -57.80660   -57.88467   -22.51577     0.02018     0.03145    -0.09748
  external pressure =      -46.07 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.19437888 eV

  energy  without entropy=     -580.18812403  energy(sigma->0) =     -580.19125146
 
 d Force = 0.1740004E-02[-0.202E-04, 0.350E-02]  d Energy = 0.2036542E-02-0.297E-03
 d Force =-0.4718883E+03[-0.472E+03,-0.472E+03]  d Ewald  =-0.4718883E+03 0.366E-04


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


    POTLOK:  cpu time      0.0588: real time      0.0592


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




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


    WAVPRE:  cpu time      0.0266: real time      0.0414
    FEWALD:  cpu time      0.0013: real time      0.0014

 real space projection operators:
  total allocation   :      16007.30 KBytes
  max/ min on nodes  :       1294.85        671.80

    ORTHCH:  cpu time      2.2851: real time      2.3025
     LOOP+:  cpu time    237.2729: real time    239.3835


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0668: real time      0.0683
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     46.9349: real time     47.4002
       DOS:  cpu time      0.0148: real time      0.0148
    CHARGE:  cpu time      0.4252: real time      0.4276
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     47.4498: real time     47.9192

 eigenvalue-minimisations  :  6488
 total energy-change (2. order) : 0.4375861E-02  (-0.4073944E-01)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2537448 magnetization 

  free energy =  -0.580190002291E+03  energy without entropy=  -0.580183875538E+03


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0682
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.0938: real time      5.1267
  RMM-DIIS:  cpu time     10.1942: real time     10.2897
    ORTHCH:  cpu time      1.4504: real time      1.4609
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      0.4137: real time      0.4162
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     17.2286: real time     17.3752

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.3766849E-02  (-0.3632473E-02)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2534876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4009
  0.4009

  free energy =  -0.580193769140E+03  energy without entropy=  -0.580187703122E+03


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.0998: real time      5.1335
  RMM-DIIS:  cpu time      9.1738: real time      9.2614
    ORTHCH:  cpu time      1.4328: real time      1.4438
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.4142: real time      0.4164
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     16.1918: real time     16.3272

 eigenvalue-minimisations  :  6086
 total energy-change (2. order) :-0.3956202E-03  (-0.6013010E-03)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2525695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4029
  0.6983  0.1074

  free energy =  -0.580194164760E+03  energy without entropy=  -0.580188025406E+03


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0691
    SETDIJ:  cpu time      0.0058: real time      0.0059
    EDDIAG:  cpu time      5.0797: real time      5.1129
  RMM-DIIS:  cpu time     11.3396: real time     11.4442
    ORTHCH:  cpu time      1.4350: real time      1.4448
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.4143: real time      0.4166
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     18.3497: real time     18.5004

 eigenvalue-minimisations  :  7376
 total energy-change (2. order) : 0.1179266E-03  (-0.1318777E-03)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2526054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3998
  0.8236  0.2792  0.0965

  free energy =  -0.580194046834E+03  energy without entropy=  -0.580187924084E+03


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0619
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1042: real time      5.1357
  RMM-DIIS:  cpu time      8.8492: real time      8.9317
    ORTHCH:  cpu time      1.4320: real time      1.4420
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.4140: real time      0.4162
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     15.8696: real time     16.0001

 eigenvalue-minimisations  :  5884
 total energy-change (2. order) : 0.1955367E-03  (-0.2081582E-04)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2541203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  1.1307  1.1307  0.1956  0.0964

  free energy =  -0.580193851297E+03  energy without entropy=  -0.580187739910E+03


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0623
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1110: real time      5.1446
  RMM-DIIS:  cpu time      9.0700: real time      9.1543
    ORTHCH:  cpu time      1.4358: real time      1.4461
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.4163: real time      0.4187
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     16.1109: real time     16.2425

 eigenvalue-minimisations  :  5927
 total energy-change (2. order) :-0.2467458E-04  (-0.1678217E-04)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2542845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  1.3995  1.3995  0.0964  0.1985  0.2688

  free energy =  -0.580193875971E+03  energy without entropy=  -0.580187757015E+03


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0692
    SETDIJ:  cpu time      0.0054: real time      0.0054
    EDDIAG:  cpu time      5.1345: real time      5.1686
  RMM-DIIS:  cpu time      8.1603: real time      8.2373
    ORTHCH:  cpu time      1.4461: real time      1.4571
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.4152: real time      0.4176
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     15.2356: real time     15.3612

 eigenvalue-minimisations  :  5397
 total energy-change (2. order) : 0.3888860E-04  (-0.1108292E-04)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2543312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  1.3919  1.3919  0.6357  0.0963  0.1965  0.2363

  free energy =  -0.580193837083E+03  energy without entropy=  -0.580187715068E+03


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0621
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1127: real time      5.1456
  RMM-DIIS:  cpu time      6.8711: real time      6.9345
    ORTHCH:  cpu time      1.4404: real time      1.4511
       DOS:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time     13.4969: real time     13.6048

 eigenvalue-minimisations  :  4394
 total energy-change (2. order) :-0.2485700E-05  (-0.3011088E-05)
 number of electron    1032.0001524 magnetization 
 augmentation part      248.2543312 magnetization 

  free energy =  -0.580193839569E+03  energy without entropy=  -0.580187713865E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.302  13.557
    2        2.212   6.044   5.301  13.557
    3        2.211   6.044   5.302  13.557
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.301  13.557
    6        2.211   6.044   5.302  13.557
    7        2.211   6.044   5.305  13.560
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.301  13.557
   10        2.212   6.044   5.301  13.557
   11        2.212   6.044   5.301  13.557
   12        2.211   6.044   5.302  13.557
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.305  13.559
   15        2.212   6.044   5.301  13.557
   16        2.212   6.044   5.302  13.558
   17        2.218   6.101   5.274  13.593
   18        2.218   6.101   5.274  13.593
   19        2.218   6.102   5.273  13.593
   20        2.218   6.102   5.272  13.592
   21        2.218   6.101   5.274  13.593
   22        2.218   6.102   5.273  13.593
   23        2.218   6.102   5.272  13.592
   24        2.218   6.102   5.274  13.593
   25        2.218   6.101   5.274  13.593
   26        2.218   6.102   5.271  13.592
   27        2.218   6.101   5.274  13.593
   28        2.218   6.101   5.274  13.593
   29        2.217   6.100   5.276  13.594
   30        2.218   6.102   5.272  13.592
   31        2.218   6.102   5.271  13.592
   32        2.218   6.102   5.271  13.592
   33        2.221   6.108   5.282  13.612
   34        2.222   6.110   5.281  13.614
   35        2.221   6.108   5.282  13.612
   36        2.222   6.109   5.283  13.615
   37        2.222   6.110   5.281  13.614
   38        2.221   6.109   5.282  13.612
   39        2.221   6.107   5.278  13.606
   40        2.222   6.109   5.284  13.615
   41        2.222   6.110   5.281  13.614
   42        2.222   6.110   5.281  13.614
   43        2.222   6.110   5.281  13.614
   44        2.221   6.107   5.282  13.610
   45        2.221   6.107   5.279  13.606
   46        2.221   6.107   5.279  13.606
   47        2.222   6.110   5.281  13.614
   48        2.222   6.109   5.284  13.615
   49        2.219   6.053   5.315  13.587
   50        2.217   6.050   5.315  13.583
   51        2.217   6.051   5.315  13.582
   52        2.218   6.051   5.321  13.590
   53        2.219   6.053   5.315  13.587
   54        2.217   6.051   5.315  13.582
   55        2.218   6.051   5.322  13.590
   56        2.217   6.051   5.315  13.582
   57        2.219   6.053   5.315  13.587
   58        2.218   6.051   5.321  13.590
   59        2.217   6.050   5.315  13.583
   60        2.217   6.050   5.315  13.583
   61        2.200   6.073   5.274  13.547
   62        2.218   6.051   5.322  13.590
   63        2.218   6.051   5.321  13.590
   64        2.218   6.051   5.322  13.591
   65        1.226   2.735   0.000   3.961
   66        0.628   0.080   0.000   0.708
   67        0.637   0.084   0.000   0.721
   68        0.631   0.081   0.000   0.712
--------------------------------------------------
tot        145.004 391.891 338.744 875.639
 
    CHARGE:  cpu time      0.4120: real time      0.4145
    FORLOC:  cpu time      0.0150: real time      0.0151
    FORNL :  cpu time      2.4888: real time      2.5123
    STRESS:  cpu time      7.5323: real time      7.5954
    FORCOR:  cpu time      0.0773: real time      0.0779
    FORHAR:  cpu time      0.0264: real time      0.0266
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0001: 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  321744.59255321745.89241************     0.67141    -0.12843    -0.85797
  Hartree365551.05835365551.26212************     0.30416     0.00588    -0.24175
  E(xc)   -5606.76264 -5606.76049 -5618.60942     0.00055     0.00061    -0.00352
  Local  ************************734137.14663    -0.95993     0.03982     0.93324
  n-local  2349.75704  2349.71851  2304.33030     0.00109     0.01682    -0.05957
  augment  5363.23683  5363.23834  5349.90156     0.01012    -0.00364     0.04073
  Kinetic 20409.54477 20409.44690 20433.62945     0.03483    -0.02669     0.14003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -65.04068   -64.78420   -25.58964     0.06223    -0.09564    -0.04880
  in kB     -57.99273   -57.76404   -22.81669     0.05548    -0.08527    -0.04351
  external pressure =      -46.19 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.19383957 eV

  energy  without entropy=     -580.18771386  energy(sigma->0) =     -580.19077672
 
 d Force =-0.4586526E-03[-0.219E-02, 0.128E-02]  d Energy =-0.5393119E-03 0.807E-04
 d Force = 0.1167767E+03[ 0.117E+03, 0.117E+03]  d Ewald  = 0.1167767E+03-0.176E-04


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


    POTLOK:  cpu time      0.0731: real time      0.0736


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000539  1 .order    0.000459   -0.001277    0.002194
  (g-gl).g = 0.288E-03      g.g   = 0.291E-03  gl.gl    = 0.974E-03
 g(Force)  = 0.291E-03   g(Stress)= 0.000E+00 ortho     = 0.284E-05
 gamma     =   0.29574
 trial     =   4.37823
 opt step  =   1.47423  (harmonic =   1.61057) maximal distance =0.00098778
 next E    =  -580.194591   (d E  =  -0.00021)


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


    WAVPRE:  cpu time      0.0266: real time      0.0477
    FEWALD:  cpu time      0.0013: real time      0.0014

 real space projection operators:
  total allocation   :      16002.76 KBytes
  max/ min on nodes  :       1294.57        671.60

    ORTHCH:  cpu time      2.2658: real time      2.2820
     LOOP+:  cpu time    172.8753: real time    174.4113


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0576: real time      0.0590
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     46.8071: real time     47.2792
       DOS:  cpu time      0.0206: real time      0.0207
    CHARGE:  cpu time      0.4143: real time      0.4166
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     47.3081: real time     47.7841

 eigenvalue-minimisations  :  6504
 total energy-change (2. order) : 0.9324376E-03  (-0.1789481E-01)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2537890 magnetization 

  free energy =  -0.580192904645E+03  energy without entropy=  -0.580186696396E+03


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0731
    SETDIJ:  cpu time      0.0064: real time      0.0065
    EDDIAG:  cpu time      5.0957: real time      5.1276
  RMM-DIIS:  cpu time     10.1529: real time     10.2486
    ORTHCH:  cpu time      1.4303: real time      1.4403
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      0.4146: real time      0.4168
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     17.1795: real time     17.3202

 eigenvalue-minimisations  :  6772
 total energy-change (2. order) :-0.1619425E-02  (-0.1579737E-02)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2539520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4233
  0.4233

  free energy =  -0.580194524070E+03  energy without entropy=  -0.580188276924E+03


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0696
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0925: real time      5.1252
  RMM-DIIS:  cpu time      9.0642: real time      9.1495
    ORTHCH:  cpu time      1.4448: real time      1.4546
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.4137: real time      0.4160
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     16.0948: real time     16.2260

 eigenvalue-minimisations  :  5967
 total energy-change (2. order) :-0.2004231E-03  (-0.2574640E-03)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2544529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4237
  0.7388  0.1086

  free energy =  -0.580194724493E+03  energy without entropy=  -0.580188520776E+03


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0605
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1499: real time      5.1832
  RMM-DIIS:  cpu time     10.9163: real time     11.0215
    ORTHCH:  cpu time      1.4440: real time      1.4543
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.4132: real time      0.4156
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     17.9939: real time     18.1460

 eigenvalue-minimisations  :  7191
 total energy-change (2. order) : 0.5670844E-04  (-0.5322838E-04)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2543492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  0.8352  0.2940  0.0968

  free energy =  -0.580194667785E+03  energy without entropy=  -0.580188459264E+03


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0628
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      5.1000: real time      5.1324
  RMM-DIIS:  cpu time      8.3200: real time      8.3974
    ORTHCH:  cpu time      1.4564: real time      1.4666
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.4230: real time      0.4253
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     15.3751: real time     15.4984

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) : 0.7443919E-04  (-0.8744403E-05)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2535320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  1.1102  1.1102  0.0966  0.1908

  free energy =  -0.580194593346E+03  energy without entropy=  -0.580188374381E+03


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0632
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.1013: real time      5.1349
  RMM-DIIS:  cpu time      8.0101: real time      8.0854
    ORTHCH:  cpu time      1.4464: real time      1.4566
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.4281: real time      0.4305
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     15.0626: real time     15.1849

 eigenvalue-minimisations  :  5235
 total energy-change (2. order) :-0.1132651E-04  (-0.6652903E-05)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2534654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  1.3665  1.3665  0.0966  0.1925  0.2483

  free energy =  -0.580194604672E+03  energy without entropy=  -0.580188392833E+03


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0610
    SETDIJ:  cpu time      0.0055: real time      0.0056
    EDDIAG:  cpu time      5.1077: real time      5.1398
  RMM-DIIS:  cpu time      7.7882: real time      7.8643
    ORTHCH:  cpu time      1.4439: real time      1.4549
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      0.4149: real time      0.4174
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     14.8293: real time     14.9519

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.1975315E-04  (-0.4588196E-05)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2535035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  1.3723  1.3723  0.6023  0.0966  0.1870  0.2272

  free energy =  -0.580194584919E+03  energy without entropy=  -0.580188375094E+03


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0605
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      5.1040: real time      5.1389
  RMM-DIIS:  cpu time      5.5161: real time      5.5678
    ORTHCH:  cpu time      1.4410: real time      1.4516
       DOS:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time     12.1300: real time     12.2296

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.6641785E-06  (-0.1137385E-05)
 number of electron    1032.0001530 magnetization 
 augmentation part      248.2535035 magnetization 

  free energy =  -0.580194585583E+03  energy without entropy=  -0.580188378095E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.212   6.044   5.302  13.558
    3        2.211   6.044   5.304  13.559
    4        2.212   6.044   5.302  13.558
    5        2.212   6.044   5.302  13.558
    6        2.211   6.044   5.304  13.559
    7        2.211   6.044   5.303  13.558
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.302  13.558
   10        2.212   6.044   5.302  13.558
   11        2.212   6.044   5.302  13.558
   12        2.211   6.044   5.304  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.212   6.044   5.302  13.558
   16        2.212   6.044   5.302  13.558
   17        2.218   6.101   5.274  13.593
   18        2.218   6.101   5.273  13.593
   19        2.218   6.102   5.273  13.593
   20        2.218   6.102   5.271  13.591
   21        2.218   6.102   5.274  13.593
   22        2.218   6.102   5.273  13.593
   23        2.218   6.102   5.271  13.591
   24        2.218   6.102   5.273  13.593
   25        2.218   6.102   5.274  13.593
   26        2.218   6.102   5.271  13.591
   27        2.218   6.101   5.273  13.593
   28        2.218   6.101   5.273  13.593
   29        2.217   6.100   5.276  13.593
   30        2.218   6.102   5.271  13.591
   31        2.218   6.102   5.271  13.591
   32        2.218   6.102   5.271  13.591
   33        2.221   6.109   5.283  13.612
   34        2.222   6.110   5.282  13.615
   35        2.221   6.109   5.283  13.612
   36        2.222   6.110   5.283  13.615
   37        2.223   6.110   5.282  13.615
   38        2.221   6.109   5.283  13.612
   39        2.221   6.107   5.278  13.605
   40        2.222   6.110   5.284  13.615
   41        2.223   6.110   5.282  13.615
   42        2.222   6.110   5.282  13.615
   43        2.223   6.110   5.282  13.615
   44        2.221   6.107   5.283  13.611
   45        2.221   6.107   5.278  13.605
   46        2.221   6.107   5.278  13.605
   47        2.222   6.110   5.282  13.615
   48        2.222   6.110   5.284  13.615
   49        2.219   6.053   5.315  13.587
   50        2.217   6.050   5.315  13.583
   51        2.217   6.051   5.314  13.581
   52        2.218   6.051   5.321  13.590
   53        2.219   6.053   5.315  13.587
   54        2.217   6.051   5.314  13.581
   55        2.218   6.051   5.321  13.590
   56        2.217   6.051   5.314  13.581
   57        2.219   6.053   5.315  13.587
   58        2.218   6.051   5.321  13.590
   59        2.217   6.050   5.315  13.583
   60        2.217   6.050   5.315  13.583
   61        2.200   6.073   5.274  13.548
   62        2.218   6.051   5.321  13.590
   63        2.218   6.051   5.321  13.590
   64        2.218   6.051   5.321  13.590
   65        1.226   2.734   0.000   3.960
   66        0.631   0.081   0.000   0.712
   67        0.632   0.082   0.000   0.714
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot        145.004 391.891 338.745 875.640
 
    CHARGE:  cpu time      0.4121: real time      0.4144
    FORLOC:  cpu time      0.0294: real time      0.0295
    FORNL :  cpu time      2.5177: real time      2.5377
    STRESS:  cpu time      7.5993: real time      7.6667
    FORCOR:  cpu time      0.0870: real time      0.0875
    FORHAR:  cpu time      0.0263: real time      0.0265
    MIXING:  cpu time      0.0024: real time      0.0024
    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  321823.16851321823.53586************     0.63451     0.19051    -0.98639
  Hartree365620.68553365620.80463************     0.33858     0.08776    -0.26050
  E(xc)   -5606.77966 -5606.77910 -5618.61874     0.00044     0.00059    -0.00354
  Local  ************************734285.47101    -1.00184    -0.27179     1.04149
  n-local  2349.82028  2349.81508  2304.56325     0.00500     0.00580    -0.05584
  augment  5363.25114  5363.25260  5349.88869     0.01063    -0.00414     0.04242
  Kinetic 20409.44751 20409.43167 20433.71384     0.04805    -0.01831     0.13790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.89245   -64.86161   -25.49686     0.03537    -0.00957    -0.08446
  in kB     -57.86055   -57.83306   -22.73396     0.03154    -0.00853    -0.07531
  external pressure =      -46.14 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.19458558 eV

  energy  without entropy=     -580.18837810  energy(sigma->0) =     -580.19148184
 
 d Force = 0.7035449E-03[-0.482E-04, 0.146E-02]  d Energy = 0.7460148E-03-0.425E-04
 d Force =-0.7745152E+02[-0.775E+02,-0.774E+02]  d Ewald  =-0.7745153E+02 0.708E-05


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


    POTLOK:  cpu time      0.0667: real time      0.0672


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




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


    WAVPRE:  cpu time      0.0262: real time      0.0283
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      16008.38 KBytes
  max/ min on nodes  :       1295.13        671.74

    ORTHCH:  cpu time      2.2718: real time      2.2899
     LOOP+:  cpu time    169.0356: real time    170.5168


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0665: real time      0.0680
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.5583: real time     47.0047
       DOS:  cpu time      0.0195: real time      0.0196
    CHARGE:  cpu time      0.4131: real time      0.4154
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     47.0657: real time     47.5161

 eigenvalue-minimisations  :  6472
 total energy-change (2. order) : 0.1326364E-02  (-0.1306925E-01)
 number of electron    1032.0001515 magnetization 
 augmentation part      248.2537336 magnetization 

  free energy =  -0.580193258555E+03  energy without entropy=  -0.580187148559E+03


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0641
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      5.0680: real time      5.0991
  RMM-DIIS:  cpu time     10.3625: real time     10.4601
    ORTHCH:  cpu time      1.4472: real time      1.4573
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.4158: real time      0.4180
    MIXING:  cpu time      0.0022: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     17.3721: real time     17.5141

 eigenvalue-minimisations  :  6782
 total energy-change (2. order) :-0.1415381E-02  (-0.1422705E-02)
 number of electron    1032.0001515 magnetization 
 augmentation part      248.2537063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4735
  0.4735

  free energy =  -0.580194673936E+03  energy without entropy=  -0.580188610421E+03


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0741
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.1301: real time      5.1670
  RMM-DIIS:  cpu time      8.8772: real time      8.9746
    ORTHCH:  cpu time      1.4512: real time      1.4639
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4156: real time      0.4184
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     15.9606: real time     16.1115

 eigenvalue-minimisations  :  5916
 total energy-change (2. order) :-0.2466017E-03  (-0.2433023E-03)
 number of electron    1032.0001515 magnetization 
 augmentation part      248.2532740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4334
  0.7204  0.1465

  free energy =  -0.580194920538E+03  energy without entropy=  -0.580188790660E+03


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      5.0997: real time      5.1314
  RMM-DIIS:  cpu time     11.1192: real time     11.2303
    ORTHCH:  cpu time      1.4314: real time      1.4428
       DOS:  cpu time      0.0051: real time      0.0052
    CHARGE:  cpu time      0.4151: real time      0.4171
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     18.1450: real time     18.3024

 eigenvalue-minimisations  :  7234
 total energy-change (2. order) : 0.9281386E-05  (-0.5316838E-04)
 number of electron    1032.0001515 magnetization 
 augmentation part      248.2534720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3786
  0.8035  0.2338  0.0984

  free energy =  -0.580194911257E+03  energy without entropy=  -0.580188801055E+03


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0609
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.0986: real time      5.1321
  RMM-DIIS:  cpu time      8.6514: real time      8.7342
    ORTHCH:  cpu time      1.4352: real time      1.4462
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.4148: real time      0.4172
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     15.6743: real time     15.8048

 eigenvalue-minimisations  :  5634
 total energy-change (2. order) : 0.7560584E-04  (-0.7515095E-05)
 number of electron    1032.0001515 magnetization 
 augmentation part      248.2539378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5024
  0.8601  0.8601  0.1930  0.0966

  free energy =  -0.580194835651E+03  energy without entropy=  -0.580188740220E+03


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0748
    SETDIJ:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time      5.1547: real time      5.1884
  RMM-DIIS:  cpu time      7.0509: real time      7.1193
    ORTHCH:  cpu time      1.4420: real time      1.4525
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time     13.7306: real time     13.8440

 eigenvalue-minimisations  :  4515
 total energy-change (2. order) : 0.2449291E-05  (-0.3436195E-05)
 number of electron    1032.0001515 magnetization 
 augmentation part      248.2539378 magnetization 

  free energy =  -0.580194833202E+03  energy without entropy=  -0.580188727705E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.212   6.044   5.301  13.557
    3        2.211   6.044   5.303  13.558
    4        2.212   6.044   5.303  13.558
    5        2.212   6.044   5.301  13.557
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.304  13.559
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.301  13.557
   10        2.212   6.044   5.301  13.557
   11        2.212   6.044   5.301  13.557
   12        2.211   6.044   5.303  13.557
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.212   6.044   5.301  13.557
   16        2.212   6.044   5.302  13.558
   17        2.218   6.102   5.273  13.592
   18        2.218   6.101   5.273  13.593
   19        2.218   6.102   5.274  13.593
   20        2.218   6.102   5.271  13.591
   21        2.218   6.102   5.273  13.592
   22        2.218   6.102   5.274  13.593
   23        2.218   6.102   5.271  13.591
   24        2.218   6.102   5.274  13.593
   25        2.218   6.102   5.273  13.592
   26        2.218   6.102   5.271  13.591
   27        2.218   6.101   5.273  13.593
   28        2.218   6.101   5.273  13.593
   29        2.217   6.100   5.276  13.594
   30        2.218   6.102   5.271  13.591
   31        2.218   6.102   5.271  13.591
   32        2.218   6.102   5.271  13.591
   33        2.221   6.108   5.283  13.612
   34        2.222   6.110   5.282  13.615
   35        2.221   6.108   5.283  13.612
   36        2.222   6.110   5.284  13.615
   37        2.222   6.110   5.282  13.615
   38        2.221   6.108   5.283  13.612
   39        2.221   6.107   5.278  13.605
   40        2.222   6.110   5.284  13.615
   41        2.222   6.110   5.282  13.615
   42        2.222   6.110   5.282  13.615
   43        2.222   6.110   5.282  13.615
   44        2.221   6.107   5.283  13.611
   45        2.221   6.107   5.278  13.605
   46        2.221   6.107   5.278  13.605
   47        2.222   6.110   5.282  13.615
   48        2.222   6.110   5.284  13.615
   49        2.219   6.053   5.314  13.586
   50        2.217   6.050   5.315  13.583
   51        2.217   6.051   5.314  13.582
   52        2.218   6.051   5.321  13.590
   53        2.219   6.053   5.314  13.586
   54        2.217   6.051   5.314  13.582
   55        2.218   6.051   5.321  13.590
   56        2.217   6.051   5.315  13.582
   57        2.219   6.053   5.314  13.586
   58        2.218   6.051   5.321  13.590
   59        2.217   6.050   5.316  13.583
   60        2.217   6.050   5.315  13.583
   61        2.200   6.073   5.274  13.548
   62        2.218   6.051   5.321  13.590
   63        2.218   6.051   5.321  13.590
   64        2.218   6.051   5.321  13.590
   65        1.226   2.734   0.000   3.960
   66        0.632   0.082   0.000   0.714
   67        0.632   0.082   0.000   0.713
   68        0.632   0.082   0.000   0.713
--------------------------------------------------
tot        145.004 391.891 338.744 875.639
 
    CHARGE:  cpu time      0.4128: real time      0.4149
    FORLOC:  cpu time      0.0149: real time      0.0149
    FORNL :  cpu time      2.4843: real time      2.5038
    STRESS:  cpu time      7.4662: real time      7.5247
    FORCOR:  cpu time      0.0719: real time      0.0723
    FORHAR:  cpu time      0.0264: real time      0.0266
    MIXING:  cpu time      0.0023: real time      0.0023
    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  321777.95511321778.19656************     0.47254     0.19560    -0.98762
  Hartree365579.53725365579.66510************     0.26060     0.07298    -0.27203
  E(xc)   -5606.76463 -5606.76446 -5618.60928     0.00020     0.00049    -0.00346
  Local  ************************734199.23986    -0.76532    -0.25193     1.05582
  n-local  2349.77021  2349.77022  2304.40529     0.00477     0.00460    -0.05240
  augment  5363.24402  5363.24549  5349.91395     0.00939    -0.00383     0.03921
  Kinetic 20409.43956 20409.44219 20433.66454     0.04520    -0.01433     0.13316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.89056   -64.88920   -25.58891     0.02739     0.00359    -0.08732
  in kB     -57.85887   -57.85766   -22.81604     0.02442     0.00320    -0.07786
  external pressure =      -46.18 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -580.19483320 eV

  energy  without entropy=     -580.18872770  energy(sigma->0) =     -580.19178045
 
 d Force = 0.2667622E-03[ 0.159E-03, 0.375E-03]  d Energy = 0.2476182E-03 0.191E-04
 d Force = 0.4521834E+02[ 0.452E+02, 0.452E+02]  d Ewald  = 0.4521835E+02-0.798E-06


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


    POTLOK:  cpu time      0.0591: real time      0.0596


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000248  1 .order   -0.000267   -0.000375   -0.000159
  (g-gl).g = 0.758E-04      g.g   = 0.944E-04  gl.gl    = 0.291E-03
 g(Force)  = 0.944E-04   g(Stress)= 0.000E+00 ortho     = 0.166E-04
 gamma     =   0.26068
 trial     =   3.79743
 opt step  =   6.58485  (harmonic =   6.58485) maximal distance =0.00187261
 next E    =  -580.194911   (d E  =  -0.00032)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    138.5043: real time    139.7394
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.212   6.044   5.301  13.557
    3        2.211   6.044   5.303  13.558
    4        2.212   6.044   5.303  13.558
    5        2.212   6.044   5.301  13.557
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.304  13.559
    8        2.212   6.044   5.302  13.558
    9        2.212   6.044   5.301  13.557
   10        2.212   6.044   5.301  13.557
   11        2.212   6.044   5.301  13.557
   12        2.211   6.044   5.303  13.557
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.212   6.044   5.301  13.557
   16        2.212   6.044   5.302  13.558
   17        2.218   6.102   5.273  13.592
   18        2.218   6.101   5.273  13.593
   19        2.218   6.102   5.274  13.593
   20        2.218   6.102   5.271  13.591
   21        2.218   6.102   5.273  13.592
   22        2.218   6.102   5.274  13.593
   23        2.218   6.102   5.271  13.591
   24        2.218   6.102   5.274  13.593
   25        2.218   6.102   5.273  13.592
   26        2.218   6.102   5.271  13.591
   27        2.218   6.101   5.273  13.593
   28        2.218   6.101   5.273  13.593
   29        2.217   6.100   5.276  13.594
   30        2.218   6.102   5.271  13.591
   31        2.218   6.102   5.271  13.591
   32        2.218   6.102   5.271  13.591
   33        2.221   6.108   5.283  13.612
   34        2.222   6.110   5.282  13.615
   35        2.221   6.108   5.283  13.612
   36        2.222   6.110   5.284  13.615
   37        2.222   6.110   5.282  13.615
   38        2.221   6.108   5.283  13.612
   39        2.221   6.107   5.278  13.605
   40        2.222   6.110   5.284  13.615
   41        2.222   6.110   5.282  13.615
   42        2.222   6.110   5.282  13.615
   43        2.222   6.110   5.282  13.615
   44        2.221   6.107   5.283  13.611
   45        2.221   6.107   5.278  13.605
   46        2.221   6.107   5.278  13.605
   47        2.222   6.110   5.282  13.615
   48        2.222   6.110   5.284  13.615
   49        2.219   6.053   5.314  13.586
   50        2.217   6.050   5.315  13.583
   51        2.217   6.051   5.314  13.582
   52        2.218   6.051   5.321  13.590
   53        2.219   6.053   5.314  13.586
   54        2.217   6.051   5.314  13.582
   55        2.218   6.051   5.321  13.590
   56        2.217   6.051   5.315  13.582
   57        2.219   6.053   5.314  13.586
   58        2.218   6.051   5.321  13.590
   59        2.217   6.050   5.316  13.583
   60        2.217   6.050   5.315  13.583
   61        2.200   6.073   5.274  13.548
   62        2.218   6.051   5.321  13.590
   63        2.218   6.051   5.321  13.590
   64        2.218   6.051   5.321  13.590
   65        1.226   2.734   0.000   3.960
   66        0.632   0.082   0.000   0.714
   67        0.632   0.082   0.000   0.713
   68        0.632   0.082   0.000   0.713
--------------------------------------------------
tot        145.004 391.891 338.744 875.639
 

 total amount of memory used by VASP MPI-rank0   117066. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3230. kBytes
   fftplans  :       3780. kBytes
   grid      :       6869. kBytes
   one-center:         77. kBytes
   wavefun   :      73110. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3040.080
                            User time (sec):     3033.106
                          System time (sec):        6.974
                         Elapsed time (sec):     3156.973
  
                   Maximum memory used (kb):      426352.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       677322
                          Major page faults:          130
                 Voluntary context switches:        35207
