 vasp.6.4.2 20Jul23 (build Jun 09 2024 21:22:44) complex                        
  
 executed on             LinuxIFC date 2024.08.29  14:30:12
 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=   1 cores,   32 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 = 5
   NFREE = 2
   POTIM = 0.015
   ISIF = 2
   ISYM = 2
   LVHAR = F
   LWAVE = F
   LCHARG = F
   LAECHG = F
   LORBIT = 11
   NWRITE = 0
   LSCALAPACK = F
   ISMEAR = 0
   SIGMA = 0.01

 POTCAR:    PAW_PBE Ru 04Feb2005                  
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Ru 04Feb2005                  
  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=           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
  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  =           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         = 13.98
 optimisation between [QCUT,QGAM] = [ 11.33, 22.79] = [ 35.93,145.49] Ry 
 Optimized for a Real-space Cutoff    1.52 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    11.327    61.733    0.26E-03    0.14E-03    0.16E-06
   2      9    11.327    59.886    0.26E-03    0.14E-03    0.17E-06
   0     10    11.327    23.358    0.19E-03    0.14E-04    0.46E-06
   0     10    11.327    11.320    0.15E-03    0.11E-04    0.37E-06
   1     10    11.327    14.765    0.49E-04    0.26E-03    0.24E-06
   1     10    11.327     8.283    0.37E-04    0.20E-03    0.18E-06
 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 04Feb2005                  :
 energy of atom  1       EATOM= -454.8837
 kinetic energy error for atom=    0.0015 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Ru  N  H
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.083  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 2.65  34 2.66  37 2.66  12 2.67   5 2.67   2 2.67  27 2.73  17 2.73
                            21 2.73  28 2.73  20 2.73  23 2.73
  19  0.167  0.333  0.123-  36 2.65  35 2.65  33 2.65   4 2.67   1 2.67   3 2.67  24 2.73  25 2.73
                            26 2.73  22 2.73  20 2.73  17 2.73
  20  0.417  0.333  0.123-  36 2.65  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 2.65  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 2.65  37 2.65  39 2.65   8 2.67   5 2.67   7 2.67  29 2.73  20 2.73
                            30 2.73  18 2.73  21 2.73  24 2.73
  24  0.917  0.333  0.123-  40 2.65  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 2.65  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 2.65  43 2.65  41 2.66  12 2.67   9 2.67  11 2.67  32 2.73  18 2.73
                            17 2.73  28 2.73  25 2.73  30 2.73
  28  0.417  0.833  0.123-  44 2.65  42 2.66  47 2.66  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-  46 2.65  45 2.65  39 2.65  14 2.67   7 2.67  13 2.67  23 2.73  20 2.73
                            30 2.73  26 2.73  31 2.73  32 2.73
  30  0.917  0.583  0.123-  40 2.65  46 2.65  41 2.65   8 2.67   9 2.67  14 2.67  25 2.73  23 2.73
                            24 2.73  29 2.73  32 2.73  27 2.73
  31  0.667  0.833  0.123-  48 2.65  47 2.65  45 2.65  16 2.67  13 2.67  15 2.67  22 2.73  28 2.73
                            21 2.73  29 2.73  26 2.73  32 2.73
  32  0.917  0.833  0.123-  48 2.65  46 2.65  43 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 2.60  54 2.61  51 2.61  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  0.246-  52 2.58  50 2.60  49 2.60  20 2.65  17 2.65  18 2.66  39 2.72  36 2.72
                            33 2.72  37 2.73  44 2.73  43 2.73
  35  0.083  0.417  0.245-  57 2.60  56 2.61  51 2.61  19 2.65  25 2.65  24 2.65  42 2.72  41 2.72
                            33 2.73  38 2.73  36 2.73  40 2.73
  36  0.334  0.417  0.245-  51 2.60  58 2.61  52 2.61  20 2.65  26 2.65  19 2.65  34 2.72  42 2.72
                            39 2.72  45 2.72  35 2.73  33 2.73
  37  0.584  0.167  0.246-  55 2.58  50 2.60  53 2.60  23 2.65  21 2.65  18 2.66  39 2.72  40 2.72
                            38 2.72  34 2.73  44 2.73  47 2.73
  38  0.833  0.167  0.245-  53 2.60  56 2.61  54 2.61  22 2.65  21 2.65  24 2.65  47 2.72  37 2.72
                            33 2.73  35 2.73  48 2.73  40 2.73
  39  0.583  0.416  0.246-  52 2.62  55 2.62  23 2.65  20 2.65  61 2.65  29 2.65  34 2.72  37 2.72
                            36 2.72  40 2.72  45 2.73  46 2.73
  40  0.833  0.417  0.245-  56 2.60  55 2.61  62 2.61  30 2.65  23 2.65  24 2.65  41 2.72  37 2.72
                            46 2.72  39 2.72  38 2.73  35 2.73
  41  0.083  0.666  0.246-  62 2.58  59 2.60  57 2.60  30 2.65  25 2.65  27 2.66  46 2.72  40 2.72
                            35 2.72  43 2.73  44 2.73  42 2.73
  42  0.333  0.666  0.246-  58 2.58  60 2.60  57 2.60  26 2.65  25 2.65  28 2.66  45 2.72  36 2.72
                            35 2.72  47 2.73  44 2.73  41 2.73
  43  0.083  0.917  0.246-  64 2.58  59 2.60  49 2.60  32 2.65  17 2.65  27 2.65  46 2.72  48 2.72
                            33 2.72  41 2.73  44 2.73  34 2.73
  44  0.333  0.917  0.245-  59 2.62  50 2.62  60 2.62  28 2.65  18 2.65  27 2.65  47 2.73  37 2.73
                            42 2.73  41 2.73  43 2.73  34 2.73
  45  0.583  0.667  0.246-  58 2.62  63 2.62  31 2.65  26 2.65  61 2.65  29 2.65  42 2.72  47 2.72
                            36 2.72  48 2.72  39 2.73  46 2.73
  46  0.834  0.667  0.246-  64 2.62  62 2.62  30 2.65  32 2.65  61 2.65  29 2.65  41 2.72  43 2.72
                            40 2.72  48 2.72  39 2.73  45 2.73
  47  0.584  0.917  0.246-  63 2.58  60 2.60  53 2.60  31 2.65  21 2.65  28 2.66  45 2.72  48 2.72
                            38 2.72  42 2.73  44 2.73  37 2.73
  48  0.833  0.916  0.245-  54 2.60  64 2.61  63 2.61  32 2.65  31 2.65  22 2.65  47 2.72  43 2.72
                            45 2.72  46 2.72  38 2.73  33 2.73
  49  0.166  0.084  0.364-  33 2.60  34 2.60  43 2.60  64 2.69  52 2.69  51 2.72  54 2.72  50 2.73
                            59 2.73
  50  0.418  0.085  0.364-  37 2.60  34 2.60  44 2.62  55 2.70  52 2.70  49 2.73  53 2.73  59 2.75
                            60 2.75
  51  0.169  0.334  0.364-  36 2.60  33 2.61  35 2.61  58 2.69  52 2.69  57 2.72  49 2.72  56 2.76
                            54 2.76
  52  0.414  0.330  0.364-  34 2.58  36 2.61  39 2.62  51 2.69  49 2.69  50 2.70  58 2.76  55 2.76
                            61 2.76
  53  0.667  0.084  0.364-  38 2.60  47 2.60  37 2.60  55 2.69  63 2.69  54 2.72  56 2.72  60 2.73
                            50 2.73
  54  0.916  0.081  0.364-  48 2.60  33 2.61  38 2.61  64 2.69  63 2.69  53 2.72  49 2.72  51 2.76
                            56 2.76
  55  0.667  0.330  0.364-  37 2.58  40 2.61  39 2.62  56 2.69  53 2.69  50 2.70  62 2.76  52 2.76
                            61 2.76
  56  0.916  0.334  0.364-  40 2.60  35 2.61  38 2.61  62 2.69  55 2.69  53 2.72  57 2.72  51 2.76
                            54 2.76
  57  0.166  0.583  0.364-  35 2.60  42 2.60  41 2.60  62 2.69  58 2.69  51 2.72  56 2.72  60 2.73
                            59 2.73
  58  0.414  0.583  0.364-  42 2.58  36 2.61  45 2.62  51 2.69  57 2.69  60 2.70  52 2.76  63 2.76
                            61 2.76
  59  0.165  0.832  0.364-  41 2.60  43 2.60  44 2.62  64 2.70  62 2.70  49 2.73  57 2.73  50 2.75
                            60 2.75
  60  0.418  0.832  0.364-  47 2.60  42 2.60  44 2.62  63 2.70  58 2.70  57 2.73  53 2.73  50 2.75
                            59 2.75
  61  0.667  0.583  0.368-  65 2.21  46 2.65  39 2.65  45 2.65  62 2.76  64 2.76  55 2.76  63 2.76
                            52 2.76  58 2.76
  62  0.920  0.583  0.364-  41 2.58  40 2.61  46 2.62  56 2.69  57 2.69  59 2.70  61 2.76  55 2.76
                            64 2.76
  63  0.667  0.836  0.364-  47 2.58  48 2.61  45 2.62  54 2.69  53 2.69  60 2.70  64 2.76  58 2.76
                            61 2.76
  64  0.920  0.836  0.364-  43 2.58  48 2.61  46 2.62  54 2.69  49 2.69  59 2.70  63 2.76  61 2.76
                            62 2.76
  65  0.668  0.583  0.495-  66 1.02  67 1.02  68 1.02  61 2.21
  66  0.614  0.631  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
     0.083357680  0.166669089  0.245486852
     0.333403687  0.166930654  0.245683236
     0.083366611  0.416664402  0.245486492
     0.333591311  0.416776575  0.245178693
     0.583567405  0.166910592  0.245676501
     0.833345355  0.166651756  0.245483082
     0.583222904  0.416432591  0.245627573
     0.833237986  0.416782125  0.245163411
     0.083097811  0.666445291  0.245678804
     0.333403173  0.666447134  0.245678319
     0.083098972  0.916625215  0.245676706
     0.333356432  0.916658287  0.245186035
     0.583231105  0.666775622  0.245631268
     0.833590868  0.666779203  0.245614208
     0.583568754  0.916620536  0.245680193
     0.833222540  0.916423988  0.245169328
     0.166488125  0.083591689  0.364324407
     0.417557471  0.085020611  0.364212055
     0.168706990  0.334334171  0.364438759
     0.413842199  0.330491723  0.364195552
     0.667203742  0.083555103  0.364322253
     0.915689304  0.081308060  0.364431692
     0.666703831  0.330423780  0.364152392
     0.915686979  0.334336305  0.364429629
     0.166480234  0.582832079  0.364322230
     0.413829228  0.583287973  0.364182113
     0.165007703  0.832485753  0.364206185
     0.417562180  0.832464827  0.364212579
     0.666824905  0.583352668  0.367968764
     0.919603105  0.583315078  0.364162371
     0.666715547  0.836187405  0.364183235
     0.919611664  0.836255132  0.364157573
     0.668310516  0.583479219  0.494542921
     0.614227202  0.630540273  0.515337004
     0.621614220  0.481978316  0.514805375
     0.770126944  0.637899260  0.514381255

  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:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    320
   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 =   2871   max aug-charges    IRDMAX=  13207
   dimension x,y,z NGX =    60 NGY =   60 NGZ =   96
   dimension x,y,z NGXF=   120 NGYF=  120 NGZF=  192
   support grid    NGXF=   120 NGYF=  120 NGZF=  192
   ions per type =              64   1   3
   NGX,Y,Z   is equivalent  to a cutoff of   9.15,  9.15,  9.14 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.30, 18.30, 18.29 a.u.

 SYSTEM =  Generated By Q_robot                    
 POSCAR =  Ru  N  H                                

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = n         normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  19.88 19.88 31.82*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    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    =    853    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    853    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    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  = 0.0150    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 = 0.42E+48 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   =   8.00  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 =     520.0000    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 =  0.78E-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     =   1.082851  2.046291 15.953723  1.172566
  Thomas-Fermi vector in A             =   2.218902
 
 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


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


 finite differences
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 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           60
 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       1.000
 
 k-points in reciprocal lattice and weights: Kpoints                                 
   0.00000000  0.00000000  0.00000000       1.000
 
 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
   0.08335768  0.16666909  0.24548685
   0.33340369  0.16693065  0.24568324
   0.08336661  0.41666440  0.24548649
   0.33359131  0.41677657  0.24517869
   0.58356741  0.16691059  0.24567650
   0.83334535  0.16665176  0.24548308
   0.58322290  0.41643259  0.24562757
   0.83323799  0.41678213  0.24516341
   0.08309781  0.66644529  0.24567880
   0.33340317  0.66644713  0.24567832
   0.08309897  0.91662522  0.24567671
   0.33335643  0.91665829  0.24518604
   0.58323110  0.66677562  0.24563127
   0.83359087  0.66677920  0.24561421
   0.58356875  0.91662054  0.24568019
   0.83322254  0.91642399  0.24516933
   0.16648812  0.08359169  0.36432441
   0.41755747  0.08502061  0.36421206
   0.16870699  0.33433417  0.36443876
   0.41384220  0.33049172  0.36419555
   0.66720374  0.08355510  0.36432225
   0.91568930  0.08130806  0.36443169
   0.66670383  0.33042378  0.36415239
   0.91568698  0.33433630  0.36442963
   0.16648023  0.58283208  0.36432223
   0.41382923  0.58328797  0.36418211
   0.16500770  0.83248575  0.36420619
   0.41756218  0.83246483  0.36421258
   0.66682491  0.58335267  0.36796876
   0.91960310  0.58331508  0.36416237
   0.66671555  0.83618741  0.36418324
   0.91961166  0.83625513  0.36415757
   0.66831052  0.58347922  0.49454292
   0.61422720  0.63054027  0.51533700
   0.62161422  0.48197832  0.51480537
   0.77012694  0.63789926  0.51438125
 
 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
   0.00025226  1.57379317  4.28445746
   2.72517802  1.57626303  4.28788493
  -1.36254986  3.93440434  4.28445118
   1.36513870  3.93546355  4.27907920
   5.45292258  1.57607359  4.28776739
   8.17776268  1.57362950  4.28439167
   4.08884722  3.93221544  4.28691344
   6.81295621  3.93551596  4.27881248
  -2.72721123  6.29299080  4.28780758
   0.00195831  6.29300820  4.28779911
  -4.09110451  8.65534520  4.28777097
  -1.36262751  8.65565748  4.27920733
   2.72414147  6.29610999  4.28697793
   5.45389470  6.29614380  4.28668019
   1.36574343  8.65530102  4.28783183
   4.08889015  8.65344508  4.27891575
   1.35956986  0.78932470  6.35851741
   4.08928943  0.80281747  6.35655655
   0.01679020  3.15699112  6.36051318
   2.71054541  3.12070833  6.35626853
   6.81927219  0.78897923  6.35847983
   9.54085998  0.76776126  6.36038986
   5.46796745  3.12006677  6.35551525
   8.16140049  3.15701126  6.36035385
  -1.36222511  5.50346287  6.35847942
   1.33223461  5.50776770  6.35603397
  -2.73931770  7.86084808  6.35645411
   0.01449897  7.86065049  6.35656569
   4.09039509  5.50837860  6.42212202
   6.84674194  5.50802365  6.35568942
   2.71082352  7.89580138  6.35605356
   5.46788193  7.89644090  6.35560569
   4.10590338  5.50957357  8.63120812
   3.25964859  5.95395330  8.99412516
   4.15010747  4.55113893  8.98484669
   4.91936692  6.02344143  8.97744456
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   45603

 maximum and minimum number of plane-waves per node :     45603    45603

 maximum number of plane-waves:     45603
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   19   IZMAX=   31
   IXMIN=  -19   IYMIN=  -19   IZMIN=  -31


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


 total amount of memory used by VASP MPI-rank0    94567. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      31710. kBytes
   fftplans  :       4485. kBytes
   grid      :      19825. kBytes
   one-center:       1057. kBytes
   wavefun   :       7490. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 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     520.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2813
 Maximum index for augmentation-charges          559 (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      0.0030: real time      0.0030


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




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


    POTLOK:  cpu time      0.3829: real time      0.4753
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time      3.0721: real time      4.7008
       DOS:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      3.4691: real time      5.1903

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.3221191E+04  (-0.2278429E+05)
 number of electron     520.0000000 magnetization 
 augmentation part      520.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88582.36541372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.16669692
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00000083
  eigenvalues    EBANDS =      4016.40147427
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3221.19102715 eV

  energy without entropy =     3221.19102797  energy(sigma->0) =     3221.19102756


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




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


     EDDAV:  cpu time      3.0603: real time      5.2211
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0613: real time      5.2221

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.3549959E+04  (-0.3335480E+04)
 number of electron     520.0000000 magnetization 
 augmentation part      520.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88582.36541372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.16669692
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00037681
  eigenvalues    EBANDS =       466.44286400
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -328.76795911 eV

  energy without entropy =     -328.76758229  energy(sigma->0) =     -328.76777070


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




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


     EDDAV:  cpu time      4.1318: real time      6.1251
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.1324: real time      6.1256

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2834937E+03  (-0.2670523E+03)
 number of electron     520.0000000 magnetization 
 augmentation part      520.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88582.36541372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.16669692
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00640378
  eigenvalues    EBANDS =       182.95521326
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -612.26163682 eV

  energy without entropy =     -612.25523304  energy(sigma->0) =     -612.25843493


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




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


     EDDAV:  cpu time      3.5372: real time      4.4380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.5382: real time      4.4390

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1525623E+02  (-0.1470901E+02)
 number of electron     520.0000000 magnetization 
 augmentation part      520.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88582.36541372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.16669692
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.01603174
  eigenvalues    EBANDS =       167.70861258
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.51786545 eV

  energy without entropy =     -627.50183371  energy(sigma->0) =     -627.50984958


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




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


     EDDAV:  cpu time      3.9273: real time      3.9590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1442: real time      0.1689
    MIXING:  cpu time      0.0041: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      4.0763: real time      4.1328

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.7901658E+00  (-0.7826625E+00)
 number of electron     519.9999668 magnetization 
 augmentation part      162.5233442 magnetization 

 Broyden mixing:
  rms(total) = 0.85564E+01    rms(broyden)= 0.85564E+01
  rms(prec ) = 0.88652E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88582.36541372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.16669692
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.01685562
  eigenvalues    EBANDS =       166.91927064
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -628.30803128 eV

  energy without entropy =     -628.29117566  energy(sigma->0) =     -628.29960347


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




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


    POTLOK:  cpu time      0.0686: real time      0.0697
    SETDIJ:  cpu time      0.0095: real time      0.0096
    EDDIAG:  cpu time      0.4711: real time      0.4728
  RMM-DIIS:  cpu time      1.2699: real time      1.2746
    ORTHCH:  cpu time      0.1198: real time      0.1202
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1209: real time      0.1214
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0636: real time      2.0721

 eigenvalue-minimisations  :   654
 total energy-change (2. order) : 0.2784992E+02  (-0.1415113E+02)
 number of electron     519.9999662 magnetization 
 augmentation part      172.1694326 magnetization 

 Broyden mixing:
  rms(total) = 0.39081E+01    rms(broyden)= 0.39081E+01
  rms(prec ) = 0.49773E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2334
  1.2334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88572.36983004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2039.21440658
  PAW double counting   =     34486.19695226   -31442.97603036
  entropy T*S    EENTRO =        -0.00405285
  eigenvalues    EBANDS =       261.51225666
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.45810995 eV

  energy without entropy =     -600.45405710  energy(sigma->0) =     -600.45608353


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




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


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.5614: real time      0.8730
  RMM-DIIS:  cpu time      1.5850: real time      1.5910
    ORTHCH:  cpu time      0.1029: real time      0.1033
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1210: real time      0.1214
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.4517: real time      2.7708

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1388757E+03  (-0.4992828E+02)
 number of electron     519.9999650 magnetization 
 augmentation part      178.6502823 magnetization 

 Broyden mixing:
  rms(total) = 0.87633E+01    rms(broyden)= 0.87633E+01
  rms(prec ) = 0.13734E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9192
  1.6232  0.2152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88185.36201433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.89600055
  PAW double counting   =     36885.52879643   -33879.38599331
  entropy T*S    EENTRO =        -0.01712643
  eigenvalues    EBANDS =      -229.59844904
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -739.33378627 eV

  energy without entropy =     -739.31665984  energy(sigma->0) =     -739.32522305


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




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


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4255: real time      0.4272
  RMM-DIIS:  cpu time      1.1806: real time      1.1852
    ORTHCH:  cpu time      0.1393: real time      0.1398
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1146: real time      0.1150
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9413: real time      1.9493

 eigenvalue-minimisations  :   687
 total energy-change (2. order) : 0.9441154E+02  (-0.1436667E+02)
 number of electron     519.9999631 magnetization 
 augmentation part      177.7813230 magnetization 

 Broyden mixing:
  rms(total) = 0.53975E+01    rms(broyden)= 0.53975E+01
  rms(prec ) = 0.11016E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  1.6399  0.1832  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88447.57097171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.43482231
  PAW double counting   =     38985.14389186   -36008.28891743
  entropy T*S    EENTRO =        -0.01097346
  eigenvalues    EBANDS =       156.84255001
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.92224208 eV

  energy without entropy =     -644.91126862  energy(sigma->0) =     -644.91675535


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




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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.4569: real time      0.7698
  RMM-DIIS:  cpu time      1.4157: real time      1.4210
    ORTHCH:  cpu time      0.1042: real time      0.1045
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1342: real time      0.1347
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1866: real time      2.5062

 eigenvalue-minimisations  :   735
 total energy-change (2. order) : 0.6334155E+02  (-0.5877581E+01)
 number of electron     519.9999626 magnetization 
 augmentation part      174.9515869 magnetization 

 Broyden mixing:
  rms(total) = 0.14159E+01    rms(broyden)= 0.14158E+01
  rms(prec ) = 0.20148E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  1.5656  0.4895  0.2687  0.1192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88520.98558730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.64192258
  PAW double counting   =     39375.22017203   -36403.73388164
  entropy T*S    EENTRO =        -0.01853531
  eigenvalues    EBANDS =       299.18206377
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.58069008 eV

  energy without entropy =     -581.56215477  energy(sigma->0) =     -581.57142243


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




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


    POTLOK:  cpu time      0.0705: real time      0.0714
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4608: real time      0.4625
  RMM-DIIS:  cpu time      1.7299: real time      1.7359
    ORTHCH:  cpu time      0.1050: real time      0.1057
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1240: real time      0.1245
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.5036: real time      2.5136

 eigenvalue-minimisations  :   839
 total energy-change (2. order) :-0.5705077E+00  (-0.2438449E+01)
 number of electron     519.9999628 magnetization 
 augmentation part      175.7184499 magnetization 

 Broyden mixing:
  rms(total) = 0.90432E+00    rms(broyden)= 0.90430E+00
  rms(prec ) = 0.12992E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5418
  1.5618  0.3732  0.3732  0.2830  0.1178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88525.92455311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.83815139
  PAW double counting   =     39464.72290487   -36495.77112095
  entropy T*S    EENTRO =        -0.01088598
  eigenvalues    EBANDS =       306.27360780
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -582.15119781 eV

  energy without entropy =     -582.14031183  energy(sigma->0) =     -582.14575482


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




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


    POTLOK:  cpu time      0.0593: real time      0.0649
    SETDIJ:  cpu time      0.0171: real time      0.0171
    EDDIAG:  cpu time      0.4714: real time      0.4747
  RMM-DIIS:  cpu time      1.4226: real time      1.4274
    ORTHCH:  cpu time      0.1199: real time      0.1203
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1272: real time      0.1277
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2214: real time      2.2361

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.4495976E+00  (-0.3894798E+00)
 number of electron     519.9999629 magnetization 
 augmentation part      175.6018825 magnetization 

 Broyden mixing:
  rms(total) = 0.63034E+00    rms(broyden)= 0.63033E+00
  rms(prec ) = 0.82754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5369
  1.5631  0.5351  0.5351  0.1183  0.2501  0.2196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88522.85009018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.78299698
  PAW double counting   =     39563.81223729   -36596.32036099
  entropy T*S    EENTRO =        -0.00100721
  eigenvalues    EBANDS =       305.04361687
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.70160024 eV

  energy without entropy =     -581.70059303  energy(sigma->0) =     -581.70109664


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




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


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4690: real time      0.4709
  RMM-DIIS:  cpu time      1.6857: real time      1.6917
    ORTHCH:  cpu time      0.1190: real time      0.1194
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1415: real time      0.1420
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.4966: real time      2.5061

 eigenvalue-minimisations  :   811
 total energy-change (2. order) : 0.1416751E+00  (-0.1084201E+00)
 number of electron     519.9999627 magnetization 
 augmentation part      175.4411091 magnetization 

 Broyden mixing:
  rms(total) = 0.51609E+00    rms(broyden)= 0.51609E+00
  rms(prec ) = 0.58062E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  1.5490  0.8602  0.8602  0.2770  0.2770  0.1183  0.1860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88517.03127581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.68004579
  PAW double counting   =     39705.51872069   -36740.02887257
  entropy T*S    EENTRO =        -0.01156088
  eigenvalues    EBANDS =       301.27610828
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.55992511 eV

  energy without entropy =     -581.54836423  energy(sigma->0) =     -581.55414467


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




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


    POTLOK:  cpu time      0.0638: real time      0.0643
    SETDIJ:  cpu time      0.0098: real time      0.0099
    EDDIAG:  cpu time      0.4804: real time      0.4836
  RMM-DIIS:  cpu time      1.3370: real time      1.3424
    ORTHCH:  cpu time      0.1021: real time      0.1025
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1289: real time      0.1293
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1255: real time      2.1353

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.1361922E+00  (-0.7442872E-01)
 number of electron     519.9999621 magnetization 
 augmentation part      175.8218480 magnetization 

 Broyden mixing:
  rms(total) = 0.65470E+00    rms(broyden)= 0.65470E+00
  rms(prec ) = 0.91155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  1.4729  1.1486  1.1486  0.2897  0.2897  0.2169  0.1183  0.1546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88506.08923082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.56327972
  PAW double counting   =     39901.20271701   -36938.70816902
  entropy T*S    EENTRO =        -0.01593710
  eigenvalues    EBANDS =       293.08078142
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.69611726 eV

  energy without entropy =     -581.68018016  energy(sigma->0) =     -581.68814871


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




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


    POTLOK:  cpu time      0.0611: real time      0.0619
    SETDIJ:  cpu time      0.0101: real time      0.0101
    EDDIAG:  cpu time      0.4414: real time      0.4432
  RMM-DIIS:  cpu time      1.2030: real time      1.2073
    ORTHCH:  cpu time      0.1018: real time      0.1022
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1238: real time      0.1242
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9449: real time      1.9526

 eigenvalue-minimisations  :   698
 total energy-change (2. order) :-0.3808856E-01  (-0.5320045E-01)
 number of electron     519.9999617 magnetization 
 augmentation part      176.2165210 magnetization 

 Broyden mixing:
  rms(total) = 0.64843E+00    rms(broyden)= 0.64843E+00
  rms(prec ) = 0.98599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  1.3783  1.2582  1.2582  0.3053  0.3053  0.2304  0.1184  0.1892  0.1442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88504.82081784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.42632166
  PAW double counting   =     40105.49114878   -37146.08284617
  entropy T*S    EENTRO =        -0.02194303
  eigenvalues    EBANDS =       294.72957315
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.73420582 eV

  energy without entropy =     -581.71226279  energy(sigma->0) =     -581.72323430


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




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


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4322: real time      0.4367
  RMM-DIIS:  cpu time      1.2508: real time      1.2555
    ORTHCH:  cpu time      0.1047: real time      0.1066
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1250: real time      0.1255
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9918: real time      2.0038

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.1824537E+00  (-0.1661411E-01)
 number of electron     519.9999621 magnetization 
 augmentation part      176.1212329 magnetization 

 Broyden mixing:
  rms(total) = 0.48105E+00    rms(broyden)= 0.48105E+00
  rms(prec ) = 0.75834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5839
  1.4072  1.4072  1.2665  0.4187  0.4187  0.2540  0.2540  0.1725  0.1182  0.1224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88513.70032952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.35108231
  PAW double counting   =     40186.11194060   -37227.76951088
  entropy T*S    EENTRO =        -0.02336456
  eigenvalues    EBANDS =       304.78359364
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.55175208 eV

  energy without entropy =     -581.52838752  energy(sigma->0) =     -581.54006980


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




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


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4343: real time      0.4369
  RMM-DIIS:  cpu time      1.2425: real time      1.2472
    ORTHCH:  cpu time      0.1072: real time      0.1077
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1260: real time      0.1265
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      1.9986

 eigenvalue-minimisations  :   713
 total energy-change (2. order) : 0.9559424E-01  (-0.1476360E-01)
 number of electron     519.9999623 magnetization 
 augmentation part      175.9388588 magnetization 

 Broyden mixing:
  rms(total) = 0.42383E+00    rms(broyden)= 0.42382E+00
  rms(prec ) = 0.62824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5843
  1.5110  1.5110  1.3142  0.4851  0.4851  0.3012  0.2555  0.1868  0.1505  0.1184
  0.1091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88528.06295577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.26650278
  PAW double counting   =     40255.53271292   -37298.00897153
  entropy T*S    EENTRO =        -0.01918375
  eigenvalues    EBANDS =       319.97174211
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.45615784 eV

  energy without entropy =     -581.43697409  energy(sigma->0) =     -581.44656597


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




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


    POTLOK:  cpu time      0.0663: real time      0.0705
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4312: real time      0.4356
  RMM-DIIS:  cpu time      1.3152: real time      1.3206
    ORTHCH:  cpu time      0.1067: real time      0.1071
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1257: real time      0.1262
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.0605: real time      2.0754

 eigenvalue-minimisations  :   761
 total energy-change (2. order) : 0.5713733E-01  (-0.1979375E-01)
 number of electron     519.9999626 magnetization 
 augmentation part      175.6687536 magnetization 

 Broyden mixing:
  rms(total) = 0.30891E+00    rms(broyden)= 0.30891E+00
  rms(prec ) = 0.42367E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5778
  1.5464  1.5464  1.5043  0.4803  0.4803  0.3486  0.2515  0.2515  0.1722  0.1183
  0.1352  0.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88542.73731104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.17906239
  PAW double counting   =     40326.23297791   -37369.60792207
  entropy T*S    EENTRO =        -0.00682788
  eigenvalues    EBANDS =       335.50212400
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.39902051 eV

  energy without entropy =     -581.39219263  energy(sigma->0) =     -581.39560657


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




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


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4328: real time      0.4376
  RMM-DIIS:  cpu time      1.4326: real time      1.4382
    ORTHCH:  cpu time      0.1035: real time      0.1039
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1341: real time      0.1346
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.1759: real time      2.1879

 eigenvalue-minimisations  :   761
 total energy-change (2. order) : 0.6003373E-01  (-0.1686411E-01)
 number of electron     519.9999626 magnetization 
 augmentation part      175.6972368 magnetization 

 Broyden mixing:
  rms(total) = 0.20993E+00    rms(broyden)= 0.20993E+00
  rms(prec ) = 0.27264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5583
  1.5595  1.5595  1.5748  0.4950  0.4950  0.2990  0.2990  0.2824  0.1959  0.1543
  0.1183  0.1288  0.0958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88553.10304751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.09724410
  PAW double counting   =     40404.16147877   -37448.72253137
  entropy T*S    EENTRO =        -0.00874777
  eigenvalues    EBANDS =       347.03410424
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.33898679 eV

  energy without entropy =     -581.33023901  energy(sigma->0) =     -581.33461290


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




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


    POTLOK:  cpu time      0.0645: real time      0.0684
    SETDIJ:  cpu time      0.0099: real time      0.0099
    EDDIAG:  cpu time      0.4766: real time      0.4814
  RMM-DIIS:  cpu time      1.4087: real time      1.4146
    ORTHCH:  cpu time      0.1499: real time      0.1505
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1351: real time      0.1357
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.2495: real time      2.2652

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.2028225E-01  (-0.6664029E-02)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8286075 magnetization 

 Broyden mixing:
  rms(total) = 0.14492E+00    rms(broyden)= 0.14491E+00
  rms(prec ) = 0.18525E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5495
  1.6008  1.5781  1.5781  0.5402  0.5402  0.3533  0.3533  0.2758  0.2251  0.1583
  0.1583  0.1183  0.1213  0.0926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88554.48681406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.06649106
  PAW double counting   =     40438.81815844   -37484.01611999
  entropy T*S    EENTRO =        -0.01395998
  eigenvalues    EBANDS =       349.04952116
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.31870453 eV

  energy without entropy =     -581.30474456  energy(sigma->0) =     -581.31172454


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




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


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4787: real time      0.4806
  RMM-DIIS:  cpu time      1.3784: real time      1.3836
    ORTHCH:  cpu time      0.1020: real time      0.1024
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1336: real time      0.1341
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      2.1720: real time      2.1807

 eigenvalue-minimisations  :   665
 total energy-change (2. order) : 0.1427636E-01  (-0.2737619E-02)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9290643 magnetization 

 Broyden mixing:
  rms(total) = 0.96543E-01    rms(broyden)= 0.96540E-01
  rms(prec ) = 0.12957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5479
  1.6311  1.6311  1.5363  0.6212  0.6212  0.4047  0.4047  0.2823  0.2409  0.2171
  0.1680  0.1342  0.1185  0.1158  0.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88555.60456091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.04029186
  PAW double counting   =     40463.61244716   -37509.29385407
  entropy T*S    EENTRO =        -0.01453431
  eigenvalues    EBANDS =       350.63936486
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.30442817 eV

  energy without entropy =     -581.28989386  energy(sigma->0) =     -581.29716101


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




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


    POTLOK:  cpu time      0.0625: real time      0.0673
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4573: real time      0.4591
  RMM-DIIS:  cpu time      1.3002: real time      1.3051
    ORTHCH:  cpu time      0.1045: real time      0.1049
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1278: real time      0.1283
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.0660: real time      2.0783

 eigenvalue-minimisations  :   709
 total energy-change (2. order) : 0.4205065E-02  (-0.1435164E-02)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9420069 magnetization 

 Broyden mixing:
  rms(total) = 0.88995E-01    rms(broyden)= 0.88992E-01
  rms(prec ) = 0.12562E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5564
  1.7971  1.7971  1.2567  0.7756  0.7756  0.4559  0.4559  0.3033  0.2662  0.2263
  0.1856  0.1500  0.1183  0.1363  0.1116  0.0904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88558.90764246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.01044294
  PAW double counting   =     40481.08303310   -37527.09769255
  entropy T*S    EENTRO =        -0.01580932
  eigenvalues    EBANDS =       354.25133011
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.30022310 eV

  energy without entropy =     -581.28441379  energy(sigma->0) =     -581.29231844


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




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


    POTLOK:  cpu time      0.0711: real time      0.0718
    SETDIJ:  cpu time      0.0096: real time      0.0097
    EDDIAG:  cpu time      0.4369: real time      0.4387
  RMM-DIIS:  cpu time      1.1944: real time      1.1989
    ORTHCH:  cpu time      0.1086: real time      0.1091
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1255: real time      0.1260
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.9510: real time      1.9590

 eigenvalue-minimisations  :   686
 total energy-change (2. order) : 0.2614128E-02  (-0.1127065E-02)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8788626 magnetization 

 Broyden mixing:
  rms(total) = 0.96082E-01    rms(broyden)= 0.96079E-01
  rms(prec ) = 0.13218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  1.9245  1.9245  1.0141  1.0141  0.8852  0.5001  0.5001  0.2966  0.2966  0.2438
  0.2081  0.1651  0.1433  0.1183  0.1228  0.1030  0.0894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88565.07691821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.96756669
  PAW double counting   =     40501.37475212   -37547.76774529
  entropy T*S    EENTRO =        -0.01627180
  eigenvalues    EBANDS =       360.75913993
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29760898 eV

  energy without entropy =     -581.28133717  energy(sigma->0) =     -581.28947307


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




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


    POTLOK:  cpu time      0.0645: real time      0.0665
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.4473: real time      0.4491
  RMM-DIIS:  cpu time      1.2905: real time      1.2954
    ORTHCH:  cpu time      0.1034: real time      0.1038
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1407: real time      0.1412
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      2.0608: real time      2.0705

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.1635092E-02  (-0.1287505E-02)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8451841 magnetization 

 Broyden mixing:
  rms(total) = 0.92859E-01    rms(broyden)= 0.92857E-01
  rms(prec ) = 0.12384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5746
  2.1804  1.8942  1.2081  1.2081  0.7479  0.5469  0.5469  0.3210  0.3210  0.2498
  0.2305  0.1768  0.1603  0.1345  0.1184  0.1159  0.0947  0.0869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88570.86030379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.93302039
  PAW double counting   =     40514.85692915   -37561.54130987
  entropy T*S    EENTRO =        -0.01475032
  eigenvalues    EBANDS =       366.79948038
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29597388 eV

  energy without entropy =     -581.28122356  energy(sigma->0) =     -581.28859872


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




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


    POTLOK:  cpu time      0.0599: real time      0.0635
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4747: real time      0.4766
  RMM-DIIS:  cpu time      1.4845: real time      1.4900
    ORTHCH:  cpu time      0.1041: real time      0.1045
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1360: real time      0.1365
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      2.2735: real time      2.2855

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.2923811E-02  (-0.1034493E-02)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9131058 magnetization 

 Broyden mixing:
  rms(total) = 0.60110E-01    rms(broyden)= 0.60107E-01
  rms(prec ) = 0.78944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5745
  2.3420  1.8923  1.2915  1.2915  0.7474  0.5610  0.5610  0.3345  0.3345  0.2471
  0.2471  0.2057  0.1679  0.1509  0.1329  0.1184  0.1138  0.0924  0.0843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88575.20906186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.91265302
  PAW double counting   =     40519.50582467   -37566.36814736
  entropy T*S    EENTRO =        -0.01772053
  eigenvalues    EBANDS =       371.31170707
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29305007 eV

  energy without entropy =     -581.27532954  energy(sigma->0) =     -581.28418981


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




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


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4606: real time      0.4622
  RMM-DIIS:  cpu time      1.4150: real time      1.4202
    ORTHCH:  cpu time      0.1090: real time      0.1098
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1359: real time      0.1364
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      2.1975: real time      2.2061

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.1375300E-02  (-0.5272102E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9129773 magnetization 

 Broyden mixing:
  rms(total) = 0.44904E-01    rms(broyden)= 0.44902E-01
  rms(prec ) = 0.58331E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5709
  2.3087  1.9934  1.3260  1.3260  0.7917  0.5840  0.5840  0.3622  0.3622  0.2765
  0.2765  0.2292  0.1780  0.1588  0.1384  0.1183  0.1230  0.1092  0.0912  0.0811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88577.34775882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.90426441
  PAW double counting   =     40518.49510640   -37565.40016267
  entropy T*S    EENTRO =        -0.01734600
  eigenvalues    EBANDS =       373.48574976
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29167477 eV

  energy without entropy =     -581.27432877  energy(sigma->0) =     -581.28300177


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




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


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0094: real time      0.0095
    EDDIAG:  cpu time      0.4663: real time      0.4681
  RMM-DIIS:  cpu time      1.4229: real time      1.4280
    ORTHCH:  cpu time      0.1134: real time      0.1138
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1446: real time      0.1451
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      2.2233: real time      2.2317

 eigenvalue-minimisations  :   698
 total energy-change (2. order) : 0.3679736E-03  (-0.2806277E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9139146 magnetization 

 Broyden mixing:
  rms(total) = 0.30333E-01    rms(broyden)= 0.30331E-01
  rms(prec ) = 0.39917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5730
  2.2664  2.1667  1.3547  1.3547  0.7722  0.6409  0.6409  0.4065  0.4065  0.2947
  0.2947  0.2384  0.2125  0.1753  0.1555  0.1358  0.1182  0.1198  0.1075  0.0909
  0.0801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88579.22738143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.89885752
  PAW double counting   =     40514.62926476   -37561.51915166
  entropy T*S    EENTRO =        -0.01762967
  eigenvalues    EBANDS =       375.34544775
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29130680 eV

  energy without entropy =     -581.27367713  energy(sigma->0) =     -581.28249197


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




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


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0096: real time      0.0097
    EDDIAG:  cpu time      0.4798: real time      0.4817
  RMM-DIIS:  cpu time      1.3643: real time      1.3694
    ORTHCH:  cpu time      0.1420: real time      0.1426
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1352: real time      0.1357
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      2.2009: real time      2.2097

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.5375398E-03  (-0.1998354E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9264002 magnetization 

 Broyden mixing:
  rms(total) = 0.25808E-01    rms(broyden)= 0.25806E-01
  rms(prec ) = 0.34911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5847
  2.3276  2.3276  1.3425  1.3425  0.8618  0.8618  0.5716  0.5716  0.3619  0.3619
  0.2894  0.2526  0.2337  0.1784  0.1784  0.1533  0.1343  0.1188  0.1179  0.1058
  0.0908  0.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88581.71213956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.89079911
  PAW double counting   =     40510.60107111   -37557.47494018
  entropy T*S    EENTRO =        -0.01870081
  eigenvalues    EBANDS =       377.80666324
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29184434 eV

  energy without entropy =     -581.27314353  energy(sigma->0) =     -581.28249394


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




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


    POTLOK:  cpu time      0.0736: real time      0.0742
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4398: real time      0.4415
  RMM-DIIS:  cpu time      1.2923: real time      1.2970
    ORTHCH:  cpu time      0.1183: real time      0.1188
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1239: real time      0.1243
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      2.0626: real time      2.0705

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.1182793E-02  (-0.1861423E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8812558 magnetization 

 Broyden mixing:
  rms(total) = 0.24173E-01    rms(broyden)= 0.24172E-01
  rms(prec ) = 0.32647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5846
  2.3744  2.3744  1.3364  1.3364  0.9876  0.9876  0.5789  0.5789  0.3821  0.3329
  0.3329  0.2557  0.2557  0.2145  0.1796  0.1587  0.1414  0.1297  0.1184  0.1158
  0.1040  0.0907  0.0797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88585.97913843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.87467446
  PAW double counting   =     40506.40507521   -37553.25633475
  entropy T*S    EENTRO =        -0.01764966
  eigenvalues    EBANDS =       382.03269399
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29302713 eV

  energy without entropy =     -581.27537748  energy(sigma->0) =     -581.28420230


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




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


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4280: real time      0.4295
  RMM-DIIS:  cpu time      1.2336: real time      1.2376
    ORTHCH:  cpu time      0.1212: real time      0.1217
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1209: real time      0.1213
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.9848: real time      1.9918

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.8742507E-03  (-0.1131852E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8889352 magnetization 

 Broyden mixing:
  rms(total) = 0.23098E-01    rms(broyden)= 0.23097E-01
  rms(prec ) = 0.31244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5952
  2.4553  2.4553  1.3663  1.3663  1.3218  0.9309  0.6084  0.6084  0.4690  0.3363
  0.3363  0.2822  0.2610  0.2250  0.1802  0.1668  0.1524  0.1349  0.1183  0.1224
  0.1140  0.1036  0.0907  0.0797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88587.98599377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.86729124
  PAW double counting   =     40504.13590203   -37550.97303509
  entropy T*S    EENTRO =        -0.01878041
  eigenvalues    EBANDS =       384.01829613
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29390138 eV

  energy without entropy =     -581.27512098  energy(sigma->0) =     -581.28451118


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




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


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4447: real time      0.4464
  RMM-DIIS:  cpu time      1.2243: real time      1.2290
    ORTHCH:  cpu time      0.1078: real time      0.1083
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1300: real time      0.1306
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.9834: real time      1.9916

 eigenvalue-minimisations  :   699
 total energy-change (2. order) :-0.1165250E-02  (-0.8889456E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8793058 magnetization 

 Broyden mixing:
  rms(total) = 0.16014E-01    rms(broyden)= 0.16013E-01
  rms(prec ) = 0.22376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  2.5889  2.5889  1.5911  1.3980  1.3980  0.8108  0.6323  0.6323  0.5370  0.3392
  0.3392  0.3119  0.2510  0.2510  0.2205  0.1798  0.1659  0.1516  0.1342  0.1181
  0.1191  0.1078  0.0907  0.1002  0.0797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88590.23454607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.85967771
  PAW double counting   =     40500.82092237   -37547.62574892
  entropy T*S    EENTRO =        -0.01791159
  eigenvalues    EBANDS =       386.22489434
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29506663 eV

  energy without entropy =     -581.27715504  energy(sigma->0) =     -581.28611084


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




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


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0095: real time      0.0096
    EDDIAG:  cpu time      0.4527: real time      0.4545
  RMM-DIIS:  cpu time      1.1820: real time      1.1868
    ORTHCH:  cpu time      0.1101: real time      0.1106
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1341: real time      0.1346
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.9609: real time      1.9692

 eigenvalue-minimisations  :   657
 total energy-change (2. order) :-0.1019336E-02  (-0.4780581E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8954887 magnetization 

 Broyden mixing:
  rms(total) = 0.12997E-01    rms(broyden)= 0.12997E-01
  rms(prec ) = 0.18316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  2.7286  2.7286  1.7099  1.4060  1.4060  0.7016  0.7016  0.6330  0.5156  0.5156
  0.3467  0.3467  0.2671  0.2671  0.2282  0.2037  0.1774  0.1638  0.1501  0.1339
  0.1181  0.1190  0.1077  0.0906  0.0998  0.0796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88591.87758580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.85470810
  PAW double counting   =     40498.03581427   -37544.81559054
  entropy T*S    EENTRO =        -0.01842449
  eigenvalues    EBANDS =       387.83740772
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29608597 eV

  energy without entropy =     -581.27766148  energy(sigma->0) =     -581.28687373


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




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


    POTLOK:  cpu time      0.0695: real time      0.0701
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4529: real time      0.4548
  RMM-DIIS:  cpu time      1.2360: real time      1.2407
    ORTHCH:  cpu time      0.1054: real time      0.1058
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1296: real time      0.1300
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.0093: real time      2.0174

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.7737170E-03  (-0.3341881E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8910859 magnetization 

 Broyden mixing:
  rms(total) = 0.97340E-02    rms(broyden)= 0.97338E-02
  rms(prec ) = 0.14150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  2.9487  2.9487  1.8142  1.4290  1.4290  0.9008  0.9008  0.5776  0.5776  0.5738
  0.3507  0.3507  0.2771  0.2771  0.2529  0.2212  0.1853  0.1694  0.1613  0.1496
  0.1338  0.1180  0.1189  0.1074  0.0906  0.0796  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88593.12124666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.85079860
  PAW double counting   =     40496.25130197   -37543.01583323
  entropy T*S    EENTRO =        -0.01832060
  eigenvalues    EBANDS =       389.06103647
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29685969 eV

  energy without entropy =     -581.27853909  energy(sigma->0) =     -581.28769939


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




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


    POTLOK:  cpu time      0.0633: real time      0.0691
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.4506: real time      0.4525
  RMM-DIIS:  cpu time      1.3286: real time      1.3335
    ORTHCH:  cpu time      0.1018: real time      0.1022
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1336: real time      0.1342
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.0935: real time      2.1070

 eigenvalue-minimisations  :   673
 total energy-change (2. order) :-0.6599638E-03  (-0.2561326E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8982543 magnetization 

 Broyden mixing:
  rms(total) = 0.82210E-02    rms(broyden)= 0.82209E-02
  rms(prec ) = 0.11703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  3.6060  2.6877  1.6641  1.5331  1.5331  0.9859  0.9859  0.6242  0.5811  0.5811
  0.3598  0.3598  0.2994  0.2994  0.2523  0.2334  0.2178  0.1821  0.1703  0.1584
  0.1480  0.1337  0.1189  0.1180  0.0796  0.0906  0.1074  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88594.29546817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84741090
  PAW double counting   =     40494.28533762   -37541.03466165
  entropy T*S    EENTRO =        -0.01835020
  eigenvalues    EBANDS =       390.21603270
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29751965 eV

  energy without entropy =     -581.27916945  energy(sigma->0) =     -581.28834455


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




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


    POTLOK:  cpu time      0.0652: real time      0.0689
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4596: real time      0.4615
  RMM-DIIS:  cpu time      1.3702: real time      1.3757
    ORTHCH:  cpu time      0.1131: real time      0.1136
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1405: real time      0.1410
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      2.1651: real time      2.1773

 eigenvalue-minimisations  :   641
 total energy-change (2. order) :-0.2226887E-03  (-0.1216950E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8914682 magnetization 

 Broyden mixing:
  rms(total) = 0.53144E-02    rms(broyden)= 0.53143E-02
  rms(prec ) = 0.74093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  4.0514  2.6872  1.7292  1.7292  1.4487  1.0389  1.0389  0.6886  0.5915  0.5915
  0.3829  0.3829  0.3318  0.3318  0.2575  0.2575  0.2225  0.1933  0.1800  0.1652
  0.1536  0.1474  0.1337  0.1189  0.1180  0.0796  0.0906  0.1074  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88594.98725472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84528427
  PAW double counting   =     40493.41543222   -37540.15841011
  entropy T*S    EENTRO =        -0.01826927
  eigenvalues    EBANDS =       390.89904285
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29774234 eV

  energy without entropy =     -581.27947307  energy(sigma->0) =     -581.28860770


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




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


    POTLOK:  cpu time      0.0702: real time      0.0709
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.4728: real time      0.4747
  RMM-DIIS:  cpu time      1.1877: real time      1.1923
    ORTHCH:  cpu time      0.1147: real time      0.1166
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1363: real time      0.1369
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      2.0005: real time      2.0102

 eigenvalue-minimisations  :   579
 total energy-change (2. order) :-0.1615277E-03  (-0.6891017E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8910229 magnetization 

 Broyden mixing:
  rms(total) = 0.47940E-02    rms(broyden)= 0.47939E-02
  rms(prec ) = 0.63196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  4.5055  2.7006  1.8298  1.8298  1.4468  1.0630  1.0630  0.7341  0.6062  0.6062
  0.4571  0.3854  0.3363  0.3363  0.2641  0.2641  0.2333  0.2195  0.1807  0.1679
  0.1679  0.1520  0.1446  0.1337  0.1189  0.1180  0.0796  0.0906  0.1074  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.43553106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84458787
  PAW double counting   =     40492.52259978   -37539.25928060
  entropy T*S    EENTRO =        -0.01828340
  eigenvalues    EBANDS =       391.34017833
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29790387 eV

  energy without entropy =     -581.27962047  energy(sigma->0) =     -581.28876217


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




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


    POTLOK:  cpu time      0.0581: real time      0.0631
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4682: real time      0.4702
  RMM-DIIS:  cpu time      0.9425: real time      0.9463
    ORTHCH:  cpu time      0.1033: real time      0.1037
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1258: real time      0.1263
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.7147: real time      1.7265

 eigenvalue-minimisations  :   458
 total energy-change (2. order) :-0.1158136E-03  (-0.3514216E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8916296 magnetization 

 Broyden mixing:
  rms(total) = 0.34179E-02    rms(broyden)= 0.34178E-02
  rms(prec ) = 0.46184E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  5.0184  2.7375  1.9161  1.9161  1.4546  1.0991  1.0991  0.7524  0.6166  0.6166
  0.4918  0.4918  0.3499  0.3499  0.2806  0.2806  0.2526  0.2264  0.2080  0.1806
  0.1701  0.1620  0.1494  0.1336  0.1382  0.1180  0.1189  0.0796  0.1074  0.0906
  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.72770146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84453771
  PAW double counting   =     40491.76253630   -37538.49473252
  entropy T*S    EENTRO =        -0.01828482
  eigenvalues    EBANDS =       391.62769957
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29801968 eV

  energy without entropy =     -581.27973486  energy(sigma->0) =     -581.28887727


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




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


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4485: real time      0.4503
  RMM-DIIS:  cpu time      0.8703: real time      0.8736
    ORTHCH:  cpu time      0.1027: real time      0.1031
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1251: real time      0.1256
    MIXING:  cpu time      0.0060: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.6305: real time      1.6375

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.9932489E-04  (-0.2810069E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8918105 magnetization 

 Broyden mixing:
  rms(total) = 0.29838E-02    rms(broyden)= 0.29837E-02
  rms(prec ) = 0.39394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  5.7173  2.7655  2.0131  2.0131  1.4534  1.1587  1.1587  0.7651  0.7651  0.5913
  0.5913  0.5131  0.3521  0.3521  0.2956  0.2920  0.2591  0.2386  0.2204  0.1889
  0.1787  0.1680  0.1587  0.1485  0.1340  0.1325  0.1180  0.1189  0.1074  0.0796
  0.0906  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.84291615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84493971
  PAW double counting   =     40491.29023232   -37538.02010634
  entropy T*S    EENTRO =        -0.01827362
  eigenvalues    EBANDS =       391.74088354
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29811901 eV

  energy without entropy =     -581.27984538  energy(sigma->0) =     -581.28898219


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4410: real time      0.4428
  RMM-DIIS:  cpu time      0.8184: real time      0.8216
    ORTHCH:  cpu time      0.1148: real time      0.1153
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1324: real time      0.1330
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.5884: real time      1.5951

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.9558746E-04  (-0.2109864E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8924774 magnetization 

 Broyden mixing:
  rms(total) = 0.17989E-02    rms(broyden)= 0.17989E-02
  rms(prec ) = 0.23411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  5.9713  2.7541  2.0874  2.0874  1.3568  1.1886  1.1886  0.9930  0.6802  0.5954
  0.5954  0.5675  0.3641  0.3468  0.3468  0.2797  0.2797  0.2566  0.2334  0.2174
  0.1841  0.1704  0.1704  0.1570  0.1483  0.1337  0.1296  0.1180  0.1189  0.0796
  0.0906  0.0993  0.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.88639224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84547935
  PAW double counting   =     40491.12259512   -37537.85401415
  entropy T*S    EENTRO =        -0.01824371
  eigenvalues    EBANDS =       391.78631878
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29821459 eV

  energy without entropy =     -581.27997088  energy(sigma->0) =     -581.28909274


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4494: real time      0.4512
  RMM-DIIS:  cpu time      0.8147: real time      0.8177
    ORTHCH:  cpu time      0.1037: real time      0.1042
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1243: real time      0.1248
    MIXING:  cpu time      0.0067: real time      0.0067
    --------------------------------------------
      LOOP:  cpu time      1.5703: real time      1.5766

 eigenvalue-minimisations  :   382
 total energy-change (2. order) :-0.5090416E-04  (-0.1119682E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8925320 magnetization 

 Broyden mixing:
  rms(total) = 0.13229E-02    rms(broyden)= 0.13229E-02
  rms(prec ) = 0.17511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  6.1692  2.6561  2.1864  2.1864  1.4553  1.4553  1.0634  1.0634  0.6680  0.6680
  0.6032  0.6032  0.4612  0.3502  0.3502  0.2950  0.2950  0.2515  0.2515  0.2195
  0.2094  0.1803  0.1702  0.1671  0.1552  0.1477  0.0796  0.0906  0.1337  0.1180
  0.1189  0.1074  0.0993  0.1281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.90909247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84571636
  PAW double counting   =     40491.35260215   -37538.08910535
  entropy T*S    EENTRO =        -0.01824173
  eigenvalues    EBANDS =       391.81428730
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29826550 eV

  energy without entropy =     -581.28002377  energy(sigma->0) =     -581.28914463


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0703
    SETDIJ:  cpu time      0.0095: real time      0.0096
    EDDIAG:  cpu time      0.4442: real time      0.4460
  RMM-DIIS:  cpu time      0.7789: real time      0.7819
    ORTHCH:  cpu time      0.0996: real time      0.1000
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1152: real time      0.1157
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      1.5209: real time      1.5317

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4383422E-04  (-0.7085600E-06)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8928204 magnetization 

 Broyden mixing:
  rms(total) = 0.11586E-02    rms(broyden)= 0.11586E-02
  rms(prec ) = 0.16007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7470
  6.3476  2.5627  2.5627  1.9767  1.6365  1.6365  1.0701  1.0701  0.6931  0.6931
  0.6017  0.6017  0.5132  0.3551  0.3551  0.3067  0.3067  0.2609  0.2609  0.2293
  0.2199  0.1935  0.1805  0.1670  0.1670  0.1542  0.1476  0.0796  0.0906  0.1337
  0.1180  0.1189  0.1074  0.0993  0.1277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.91742495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84602998
  PAW double counting   =     40491.70559160   -37538.44860032
  entropy T*S    EENTRO =        -0.01824201
  eigenvalues    EBANDS =       391.82939537
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29830933 eV

  energy without entropy =     -581.28006732  energy(sigma->0) =     -581.28918832


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4330: real time      0.4348
  RMM-DIIS:  cpu time      0.7928: real time      0.7959
    ORTHCH:  cpu time      0.1033: real time      0.1037
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1333: real time      0.1338
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      1.5395: real time      1.5462

 eigenvalue-minimisations  :   375
 total energy-change (2. order) :-0.3751626E-04  (-0.5345366E-06)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8935223 magnetization 

 Broyden mixing:
  rms(total) = 0.82807E-03    rms(broyden)= 0.82806E-03
  rms(prec ) = 0.11874E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7542
  6.4501  2.6878  2.6878  1.7616  1.7482  1.7482  1.1009  1.1009  0.7326  0.6912
  0.6912  0.5816  0.5816  0.4451  0.3470  0.3470  0.3318  0.2838  0.2608  0.2608
  0.2222  0.2190  0.1870  0.1786  0.1677  0.1632  0.0796  0.0906  0.1528  0.1471
  0.0993  0.1074  0.1180  0.1189  0.1337  0.1273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.91564923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84642388
  PAW double counting   =     40492.01543147   -37538.76418261
  entropy T*S    EENTRO =        -0.01824562
  eigenvalues    EBANDS =       391.83372206
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29834685 eV

  energy without entropy =     -581.28010123  energy(sigma->0) =     -581.28922404


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4616: real time      0.4636
  RMM-DIIS:  cpu time      0.7543: real time      0.7574
    ORTHCH:  cpu time      0.1015: real time      0.1019
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1280: real time      0.1285
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      1.5238: real time      1.5305

 eigenvalue-minimisations  :   308
 total energy-change (2. order) :-0.1511385E-04  (-0.2668241E-06)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8938686 magnetization 

 Broyden mixing:
  rms(total) = 0.61517E-03    rms(broyden)= 0.61516E-03
  rms(prec ) = 0.91925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  6.5054  3.2136  2.2500  1.9723  1.9723  1.5325  1.1844  1.1844  0.9058  0.7621
  0.7621  0.5914  0.5914  0.4750  0.3494  0.3494  0.3233  0.2918  0.2641  0.2641
  0.2376  0.2238  0.2098  0.1855  0.1771  0.0796  0.1676  0.1629  0.0906  0.1526
  0.1471  0.0993  0.1074  0.1180  0.1189  0.1337  0.1273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.92769133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84664147
  PAW double counting   =     40492.09991069   -37538.85003413
  entropy T*S    EENTRO =        -0.01824896
  eigenvalues    EBANDS =       391.84734228
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29836196 eV

  energy without entropy =     -581.28011300  energy(sigma->0) =     -581.28923748


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0698
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4490: real time      0.4508
  RMM-DIIS:  cpu time      0.6546: real time      0.6570
    ORTHCH:  cpu time      0.1071: real time      0.1075
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1318: real time      0.1323
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4364

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1168636E-04  (-0.1663432E-06)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8937469 magnetization 

 Broyden mixing:
  rms(total) = 0.39218E-03    rms(broyden)= 0.39218E-03
  rms(prec ) = 0.55850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  6.5294  3.3304  2.1579  2.1579  1.9488  1.2206  1.2206  1.1991  1.1991  0.7587
  0.7587  0.5920  0.5920  0.4671  0.3662  0.3495  0.3495  0.3036  0.3036  0.2622
  0.2622  0.2314  0.2186  0.2051  0.1835  0.1778  0.0796  0.1678  0.1621  0.0906
  0.1523  0.1470  0.0993  0.1074  0.1180  0.1189  0.1337  0.1273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.95809328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84680310
  PAW double counting   =     40492.15500232   -37538.90568552
  entropy T*S    EENTRO =        -0.01825248
  eigenvalues    EBANDS =       391.87845746
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29837365 eV

  energy without entropy =     -581.28012117  energy(sigma->0) =     -581.28924741


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4561: real time      0.4579
  RMM-DIIS:  cpu time      0.6126: real time      0.6149
    ORTHCH:  cpu time      0.1068: real time      0.1072
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2547: real time      1.2600

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.2609624E-05  (-0.5460233E-07)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8937469 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56221.37950827
  -Hartree energ DENC   =    -88595.97508365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84679433
  PAW double counting   =     40492.16996651   -37538.92054143
  entropy T*S    EENTRO =        -0.01825492
  eigenvalues    EBANDS =       391.89533060
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.29837626 eV

  energy without entropy =     -581.28012134  energy(sigma->0) =     -581.28924880


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




 average (electrostatic) potential at core
  the test charge radii are     1.2511  0.7089  0.5201
  (the norm of the test charge is              1.0000)
       1 -64.5196       2 -64.5072       3 -64.5195       4 -64.4936       5 -64.5072
       6 -64.5195       7 -64.5146       8 -64.4934       9 -64.5072      10 -64.5071
      11 -64.5070      12 -64.5138      13 -64.5148      14 -64.5146      15 -64.5073
      16 -64.4935      17 -64.8613      18 -64.8756      19 -64.8707      20 -64.8963
      21 -64.8614      22 -64.8707      23 -64.8958      24 -64.8708      25 -64.8613
      26 -64.8957      27 -64.8756      28 -64.8758      29 -64.8562      30 -64.8965
      31 -64.8964      32 -64.8959      33 -64.9354      34 -64.9803      35 -64.9355
      36 -64.9562      37 -64.9809      38 -64.9354      39 -64.9307      40 -64.9558
      41 -64.9806      42 -64.9808      43 -64.9809      44 -64.9089      45 -64.9301
      46 -64.9313      47 -64.9806      48 -64.9560      49 -64.5391      50 -64.5566
      51 -64.5475      52 -64.5303      53 -64.5392      54 -64.5478      55 -64.5297
      56 -64.5477      57 -64.5392      58 -64.5297      59 -64.5569      60 -64.5566
      61 -64.5928      62 -64.5305      63 -64.5307      64 -64.5297      65 -67.0119
      66 -36.7471      67 -36.7443      68 -36.7432
 
 
 
 E-fermi :   3.7740     XC(G=0):  -7.9916     alpha+bet : -9.6324

 Fermi energy:         3.7740228562

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.9875      2.00000
      2      -5.1404      2.00000
      3      -5.1376      2.00000
      4      -3.6384      2.00000
      5      -2.4371      2.00000
      6      -2.2175      2.00000
      7      -2.1665      2.00000
      8      -2.1665      2.00000
      9      -2.1170      2.00000
     10      -2.0919      2.00000
     11      -2.0866      2.00000
     12      -2.0865      2.00000
     13      -2.0757      2.00000
     14      -2.0756      2.00000
     15      -2.0681      2.00000
     16      -2.0680      2.00000
     17      -2.0605      2.00000
     18      -2.0361      2.00000
     19      -1.9253      2.00000
     20      -1.9096      2.00000
     21      -1.9096      2.00000
     22      -1.8017      2.00000
     23      -1.6667      2.00000
     24      -1.4292      2.00000
     25      -1.4213      2.00000
     26      -1.4211      2.00000
     27      -1.4058      2.00000
     28      -1.4057      2.00000
     29      -1.4039      2.00000
     30      -1.3686      2.00000
     31      -1.3685      2.00000
     32      -1.3608      2.00000
     33      -1.3608      2.00000
     34      -1.3550      2.00000
     35      -1.2770      2.00000
     36      -1.1961      2.00000
     37      -1.1959      2.00000
     38      -1.1901      2.00000
     39      -1.1900      2.00000
     40      -1.1840      2.00000
     41      -1.1696      2.00000
     42      -1.1664      2.00000
     43      -1.1664      2.00000
     44      -1.1482      2.00000
     45      -1.1380      2.00000
     46      -1.1379      2.00000
     47      -1.1171      2.00000
     48      -1.0852      2.00000
     49      -1.0852      2.00000
     50      -1.0810      2.00000
     51      -0.7964      2.00000
     52      -0.7813      2.00000
     53      -0.7812      2.00000
     54      -0.7681      2.00000
     55      -0.7678      2.00000
     56      -0.7662      2.00000
     57      -0.7016      2.00000
     58      -0.6970      2.00000
     59      -0.6969      2.00000
     60      -0.5878      2.00000
     61      -0.5878      2.00000
     62      -0.5842      2.00000
     63      -0.5770      2.00000
     64      -0.5715      2.00000
     65      -0.5714      2.00000
     66      -0.5619      2.00000
     67      -0.5618      2.00000
     68      -0.5547      2.00000
     69      -0.5546      2.00000
     70      -0.5408      2.00000
     71      -0.5344      2.00000
     72      -0.5343      2.00000
     73      -0.5313      2.00000
     74      -0.4990      2.00000
     75      -0.3326      2.00000
     76      -0.3242      2.00000
     77      -0.3240      2.00000
     78      -0.3079      2.00000
     79      -0.3078      2.00000
     80      -0.2838      2.00000
     81      -0.2439      2.00000
     82      -0.2438      2.00000
     83      -0.2353      2.00000
     84      -0.2353      2.00000
     85      -0.2243      2.00000
     86      -0.1077      2.00000
     87       0.0582      2.00000
     88       0.0669      2.00000
     89       0.0669      2.00000
     90       0.0689      2.00000
     91       0.0748      2.00000
     92       0.0749      2.00000
     93       0.0982      2.00000
     94       0.0983      2.00000
     95       0.1007      2.00000
     96       0.1952      2.00000
     97       0.1953      2.00000
     98       0.2084      2.00000
     99       0.2085      2.00000
    100       0.2243      2.00000
    101       0.2556      2.00000
    102       0.3397      2.00000
    103       0.3397      2.00000
    104       0.3435      2.00000
    105       0.3436      2.00000
    106       0.3546      2.00000
    107       0.3594      2.00000
    108       0.4702      2.00000
    109       0.4820      2.00000
    110       0.4821      2.00000
    111       0.4822      2.00000
    112       0.4823      2.00000
    113       0.5411      2.00000
    114       0.7128      2.00000
    115       0.7191      2.00000
    116       0.7192      2.00000
    117       0.7335      2.00000
    118       0.7336      2.00000
    119       0.7350      2.00000
    120       1.0169      2.00000
    121       1.0170      2.00000
    122       1.0211      2.00000
    123       1.0384      2.00000
    124       1.0384      2.00000
    125       1.0414      2.00000
    126       1.0483      2.00000
    127       1.0484      2.00000
    128       1.0572      2.00000
    129       1.0573      2.00000
    130       1.0601      2.00000
    131       1.0692      2.00000
    132       1.0694      2.00000
    133       1.0846      2.00000
    134       1.0916      2.00000
    135       1.0918      2.00000
    136       1.0990      2.00000
    137       1.1946      2.00000
    138       1.1947      2.00000
    139       1.2141      2.00000
    140       1.2269      2.00000
    141       1.2272      2.00000
    142       1.2372      2.00000
    143       1.3117      2.00000
    144       1.3120      2.00000
    145       1.3164      2.00000
    146       1.3168      2.00000
    147       1.3321      2.00000
    148       1.3422      2.00000
    149       1.3968      2.00000
    150       1.5006      2.00000
    151       1.5159      2.00000
    152       1.5262      2.00000
    153       1.5263      2.00000
    154       1.5390      2.00000
    155       1.5393      2.00000
    156       1.6823      2.00000
    157       1.7171      2.00000
    158       1.7173      2.00000
    159       1.7247      2.00000
    160       1.7248      2.00000
    161       1.7544      2.00000
    162       1.7601      2.00000
    163       1.7601      2.00000
    164       1.7819      2.00000
    165       1.7934      2.00000
    166       1.7956      2.00000
    167       1.7957      2.00000
    168       1.8110      2.00000
    169       1.8110      2.00000
    170       1.8220      2.00000
    171       1.8220      2.00000
    172       1.8442      2.00000
    173       1.8443      2.00000
    174       1.8455      2.00000
    175       1.8651      2.00000
    176       1.9020      2.00000
    177       1.9123      2.00000
    178       1.9124      2.00000
    179       1.9264      2.00000
    180       1.9265      2.00000
    181       1.9341      2.00000
    182       1.9347      2.00000
    183       1.9348      2.00000
    184       1.9957      2.00000
    185       1.9957      2.00000
    186       2.0000      2.00000
    187       2.0050      2.00000
    188       2.0052      2.00000
    189       2.0079      2.00000
    190       2.0432      2.00000
    191       2.0778      2.00000
    192       2.0779      2.00000
    193       2.0952      2.00000
    194       2.0953      2.00000
    195       2.1099      2.00000
    196       2.1194      2.00000
    197       2.1237      2.00000
    198       2.1271      2.00000
    199       2.1304      2.00000
    200       2.1307      2.00000
    201       2.1409      2.00000
    202       2.1410      2.00000
    203       2.2065      2.00000
    204       2.2066      2.00000
    205       2.2120      2.00000
    206       2.2121      2.00000
    207       2.2334      2.00000
    208       2.2442      2.00000
    209       2.2469      2.00000
    210       2.2471      2.00000
    211       2.2540      2.00000
    212       2.2565      2.00000
    213       2.2566      2.00000
    214       2.2663      2.00000
    215       2.2690      2.00000
    216       2.2691      2.00000
    217       2.3132      2.00000
    218       2.4228      2.00000
    219       2.4231      2.00000
    220       2.4417      2.00000
    221       2.7202      2.00000
    222       2.7205      2.00000
    223       2.7810      2.00000
    224       2.7923      2.00000
    225       2.8087      2.00000
    226       2.8148      2.00000
    227       2.8149      2.00000
    228       2.8199      2.00000
    229       2.8200      2.00000
    230       2.9238      2.00000
    231       2.9243      2.00000
    232       3.0999      2.00000
    233       3.1000      2.00000
    234       3.1086      2.00000
    235       3.1088      2.00000
    236       3.1278      2.00000
    237       3.1295      2.00000
    238       3.1296      2.00000
    239       3.1325      2.00000
    240       3.1616      2.00000
    241       3.1617      2.00000
    242       3.1674      2.00000
    243       3.2134      2.00000
    244       3.2169      2.00000
    245       3.2467      2.00000
    246       3.2896      2.00000
    247       3.2898      2.00000
    248       3.2941      2.00000
    249       3.2942      2.00000
    250       3.6954      2.00000
    251       3.7254      2.00000
    252       3.7279      2.00000
    253       3.7280      2.00000
    254       3.7315      2.00000
    255       3.7316      2.00000
    256       3.7608      1.93873
    257       3.7628      1.88689
    258       3.7628      1.88592
    259       3.7675      1.64139
    260       3.7711      1.32568
    261       3.7711      1.32127
    262       3.8012      0.00012
    263       3.8144      0.00000
    264       3.8194      0.00000
    265       3.8194      0.00000
    266       3.8225      0.00000
    267       3.8226      0.00000
    268       3.8404      0.00000
    269       3.8404      0.00000
    270       3.8465      0.00000
    271       3.8968      0.00000
    272       3.8976      0.00000
    273       3.8998      0.00000
    274       3.9190      0.00000
    275       3.9193      0.00000
    276       3.9274      0.00000
    277       3.9294      0.00000
    278       3.9357      0.00000
    279       3.9434      0.00000
    280       3.9435      0.00000
    281       3.9613      0.00000
    282       3.9615      0.00000
    283       4.0334      0.00000
    284       4.0494      0.00000
    285       4.0495      0.00000
    286       4.0699      0.00000
    287       4.0700      0.00000
    288       4.3836      0.00000
    289       4.6400      0.00000
    290       4.6408      0.00000
    291       4.6613      0.00000
    292       4.6672      0.00000
    293       4.6678      0.00000
    294       4.6701      0.00000
    295       4.6803      0.00000
    296       4.6818      0.00000
    297       4.7249      0.00000
    298       4.7261      0.00000
    299       4.7313      0.00000
    300       4.7410      0.00000
    301       4.7412      0.00000
    302       4.7550      0.00000
    303       4.7600      0.00000
    304       4.7635      0.00000
    305       4.8003      0.00000
    306       4.9063      0.00000
    307       4.9126      0.00000
    308       4.9685      0.00000
    309       5.1573      0.00000
    310       5.1621      0.00000
    311       5.1733      0.00000
    312       5.1880      0.00000
    313       5.2059      0.00000
    314       5.2439      0.00000
    315       5.2565      0.00000
    316       5.2685      0.00000
    317       5.2832      0.00000
    318       5.3076      0.00000
    319       5.3174      0.00000
    320       5.3345      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
 -3.468  -0.002   0.002   0.001   0.001  -3.648  -0.002   0.002
 -0.002  -3.556   0.001  -0.002  -0.001  -0.002  -3.733   0.001
  0.002   0.001  -3.580  -0.001  -0.001   0.002   0.001  -3.756
  0.001  -0.002  -0.001  -3.554  -0.002   0.001  -0.002  -0.001
  0.001  -0.001  -0.001  -0.002  -3.466   0.001  -0.001  -0.001
 -3.648  -0.002   0.002   0.001   0.001  -3.800  -0.002   0.002
 -0.002  -3.733   0.001  -0.002  -0.001  -0.002  -3.882   0.001
  0.002   0.001  -3.756  -0.001  -0.001   0.002   0.001  -3.904
  0.001  -0.002  -0.001  -3.731  -0.002   0.001  -0.001  -0.001
  0.001  -0.001  -0.001  -0.002  -3.647   0.001  -0.001  -0.001
  0.001  -0.001   0.024   0.001  -0.000   0.001  -0.001   0.024
 -0.001   0.001  -0.041  -0.002   0.001  -0.001   0.001  -0.040
 -0.000  -0.002  -0.000  -0.000  -0.001  -0.000  -0.002  -0.000
 -0.000   0.000  -0.004  -0.000   0.000  -0.000   0.000  -0.004
 -0.001  -0.000   0.000  -0.002  -0.000  -0.001  -0.000   0.000
 -0.001   0.004  -0.000  -0.000  -0.001  -0.001   0.004  -0.000
 -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001
 -0.001  -0.000   0.000   0.004  -0.001  -0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.721  -0.012   0.019   0.075   0.033  -1.391   0.008  -0.012   0.003  -0.017   0.003  -0.000  -0.002  -0.000   0.041  -0.000
 -0.012   1.324   0.008  -0.004   0.062   0.008  -0.879  -0.004   0.003   0.010   0.001   0.000  -0.210   0.001   0.002   0.001
  0.019   0.008   1.617  -0.014  -0.012  -0.011  -0.004  -1.192   0.008   0.007   0.264   0.001  -0.001  -0.204   0.002  -0.000
  0.075  -0.004  -0.014   1.329  -0.012   0.001   0.003   0.008  -0.882   0.008  -0.002  -0.000   0.002  -0.002  -0.212  -0.000
  0.033   0.062  -0.012  -0.012   1.759  -0.017   0.011   0.007   0.008  -1.411  -0.002   0.000   0.039   0.000  -0.002  -0.001
 -1.391   0.008  -0.011   0.001  -0.017   2.494  -0.006   0.008  -0.093   0.010  -0.001  -0.000   0.001   0.000  -0.049  -0.000
  0.008  -0.879  -0.004   0.003   0.011  -0.006   1.767   0.003  -0.002  -0.100  -0.000   0.000   0.248  -0.001  -0.001  -0.007
 -0.012  -0.004  -1.192   0.008   0.007   0.008   0.003   2.124  -0.005  -0.005  -0.355  -0.013   0.000   0.340  -0.001  -0.000
  0.003   0.003   0.008  -0.882   0.008  -0.093  -0.002  -0.005   1.769  -0.006   0.001  -0.000  -0.001   0.001   0.249  -0.000
 -0.017   0.010   0.007   0.008  -1.411   0.010  -0.100  -0.005  -0.006   2.506   0.001   0.000  -0.048  -0.000   0.001   0.000
  0.003   0.001   0.264  -0.002  -0.002  -0.001  -0.000  -0.355   0.001   0.001   1.652   0.042  -0.000   0.169   0.000   0.000
 -0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.013  -0.000   0.000   0.042   0.002  -0.000   0.007  -0.000   0.000
 -0.002  -0.210  -0.001   0.002   0.039   0.001   0.248   0.000  -0.001  -0.048  -0.000  -0.000   0.287  -0.000  -0.000  -0.003
 -0.000   0.001  -0.204  -0.002   0.000   0.000  -0.001   0.340   0.001  -0.000   0.169   0.007  -0.000   0.193   0.001  -0.000
  0.041   0.002   0.002  -0.212  -0.002  -0.049  -0.001  -0.001   0.249   0.001   0.000  -0.000  -0.000   0.001   0.287  -0.000
 -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.007  -0.000  -0.000   0.000   0.000   0.000  -0.003  -0.000  -0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.009  -0.000  -0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.007  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.492   7.637
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.492   7.637
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.536   7.715
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.535   7.716
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.732
   59        0.620   0.560   6.536   7.715
   60        0.619   0.560   6.536   7.715
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.733
   65        1.224   2.738   0.000   3.962
   66        0.631   0.082   0.000   0.713
   67        0.630   0.082   0.000   0.712
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.189  45.859 418.997 508.046
 
    CHARGE:  cpu time      0.1289: real time      0.1294
    FORLOC:  cpu time      0.0319: real time      0.0320
    FORNL :  cpu time      0.5819: real time      0.5843
    STRESS:  cpu time      1.7540: real time      1.7616
    FORCOR:  cpu time      0.0725: real time      0.0728
    FORHAR:  cpu time      0.0274: real time      0.0276
    MIXING:  cpu time      0.0083: real time      0.0083
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.84640 79511.91722************     0.08243     0.07798    -0.61596
  Hartree 87041.71010 87041.73438-85486.98956     0.02804     0.01244    -0.13427
  E(xc)   -2444.64059 -2444.64063 -2435.23351    -0.00074    -0.00031     0.00515
  Local  ************************180094.35717    -0.10766    -0.08275     0.60422
  n-local   691.68415   691.68585   588.03832     0.00381     0.00326    -0.06450
  augment  2919.09915  2919.09727  2844.87043    -0.00612    -0.00157     0.00710
  Kinetic  6136.26582  6136.25166  6074.63978     0.00348    -0.00682     0.09998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.13164   -67.14016   -52.30363     0.00323     0.00224    -0.09828
  in kB     -59.85710   -59.86470   -46.63589     0.00288     0.00200    -0.08763
  external pressure =      -55.45 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
 -----------------------------------------------------------------------------------------------
   0.135E+00 -.828E-01 0.138E+04   -.126E+00 0.819E-01 -.137E+04   0.585E-01 -.357E-01 -.374E+01   -.135E-02 -.506E-03 -.579E-02
   0.444E-01 0.680E+00 0.138E+04   -.118E+00 -.682E+00 -.137E+04   -.101E+00 0.317E-01 -.401E+01   -.253E-03 -.782E-03 -.541E-02
   -.117E-01 0.163E+00 0.138E+04   0.142E-01 -.153E+00 -.137E+04   0.133E-02 0.674E-01 -.374E+01   -.252E-02 -.262E-02 -.600E-02
   0.774E+00 0.448E+00 0.138E+04   -.758E+00 -.437E+00 -.137E+04   -.190E-01 -.932E-02 -.403E+01   0.211E-04 -.296E-02 -.558E-02
   -.382E-01 0.691E+00 0.138E+04   0.112E+00 -.692E+00 -.137E+04   0.101E+00 0.305E-01 -.402E+01   -.744E-05 0.210E-02 -.550E-02
   -.145E+00 -.803E-01 0.138E+04   0.136E+00 0.717E-01 -.137E+04   -.590E-01 -.316E-01 -.374E+01   0.157E-02 0.240E-02 -.602E-02
   0.979E-02 0.805E+00 0.138E+04   -.126E-01 -.714E+00 -.137E+04   0.100E-02 0.972E-02 -.376E+01   0.203E-02 -.448E-03 -.542E-02
   -.774E+00 0.452E+00 0.138E+04   0.762E+00 -.444E+00 -.137E+04   0.172E-01 -.127E-01 -.403E+01   0.520E-03 0.259E-04 -.541E-02
   -.625E+00 -.305E+00 0.138E+04   0.665E+00 0.244E+00 -.137E+04   0.236E-01 -.104E+00 -.401E+01   -.230E-02 -.283E-03 -.592E-02
   0.608E+00 -.304E+00 0.138E+04   -.643E+00 0.239E+00 -.137E+04   -.223E-01 -.101E+00 -.402E+01   -.297E-02 -.938E-03 -.613E-02
   -.576E+00 -.388E+00 0.138E+04   0.540E+00 0.453E+00 -.137E+04   -.769E-01 0.702E-01 -.402E+01   0.190E-04 -.138E-03 -.552E-02
   -.211E-02 -.195E-02 0.138E+04   0.601E-02 0.577E-03 -.137E+04   -.273E-02 0.168E-03 -.400E+01   -.311E-02 0.995E-03 -.611E-02
   0.701E+00 -.392E+00 0.138E+04   -.625E+00 0.351E+00 -.137E+04   0.794E-02 -.660E-02 -.376E+01   0.343E-02 -.125E-02 -.578E-02
   -.687E+00 -.402E+00 0.138E+04   0.608E+00 0.356E+00 -.137E+04   -.974E-02 -.321E-02 -.376E+01   0.184E-02 -.730E-03 -.547E-02
   0.572E+00 -.376E+00 0.138E+04   -.537E+00 0.436E+00 -.137E+04   0.775E-01 0.723E-01 -.401E+01   0.521E-03 0.307E-02 -.583E-02
   0.187E-02 -.897E+00 0.138E+04   -.431E-02 0.878E+00 -.137E+04   0.873E-03 0.208E-01 -.403E+01   0.261E-02 0.205E-02 -.555E-02
   -.394E+00 0.194E+00 0.479E+03   0.434E+00 -.219E+00 -.480E+03   0.696E-01 -.411E-01 -.605E+00   -.706E-03 0.771E-03 -.679E-02
   0.176E-01 0.827E+00 0.479E+03   -.156E-01 -.890E+00 -.480E+03   0.736E-03 0.582E-01 -.755E+00   -.127E-02 0.179E-02 -.662E-02
   0.112E+01 0.655E+00 0.480E+03   -.117E+01 -.681E+00 -.480E+03   -.125E-01 -.720E-02 -.726E+00   -.161E-02 -.203E-02 -.485E-02
   0.252E+00 0.156E+01 0.482E+03   -.222E+00 -.148E+01 -.482E+03   -.214E-02 0.171E-02 -.695E+00   0.702E-03 -.124E-02 -.550E-02
   0.386E+00 0.236E+00 0.479E+03   -.427E+00 -.261E+00 -.480E+03   -.700E-01 -.393E-01 -.606E+00   0.187E-02 0.350E-02 -.519E-02
   -.142E-01 -.134E+01 0.480E+03   0.143E-01 0.139E+01 -.480E+03   -.160E-03 0.153E-01 -.726E+00   0.118E-03 0.230E-02 -.630E-02
   -.203E+00 0.157E+01 0.482E+03   0.173E+00 -.150E+01 -.482E+03   0.224E-02 -.823E-03 -.696E+00   0.704E-03 0.982E-03 -.584E-02
   -.118E+01 0.672E+00 0.480E+03   0.123E+01 -.700E+00 -.480E+03   0.140E-01 -.783E-02 -.725E+00   0.182E-03 -.978E-03 -.592E-02
   -.297E-01 -.442E+00 0.479E+03   0.330E-01 0.490E+00 -.480E+03   0.199E-02 0.807E-01 -.605E+00   -.207E-02 -.249E-02 -.575E-02
   0.146E+01 -.568E+00 0.482E+03   -.138E+01 0.558E+00 -.482E+03   -.183E-02 -.249E-02 -.693E+00   0.324E-03 -.224E-02 -.448E-02
   -.740E+00 -.433E+00 0.479E+03   0.795E+00 0.464E+00 -.480E+03   -.493E-01 -.279E-01 -.756E+00   -.180E-02 0.171E-03 -.817E-02
   0.711E+00 -.407E+00 0.479E+03   -.762E+00 0.436E+00 -.480E+03   0.512E-01 -.303E-01 -.755E+00   -.136E-02 0.770E-03 -.588E-02
   0.457E-01 0.899E-02 0.482E+03   -.487E-01 -.776E-02 -.482E+03   0.626E-03 0.215E-03 -.793E+00   0.258E-02 -.127E-02 -.605E-02
   -.149E+01 -.579E+00 0.482E+03   0.140E+01 0.567E+00 -.482E+03   0.523E-03 -.212E-02 -.697E+00   -.842E-03 -.108E-02 -.721E-02
   0.125E+01 -.964E+00 0.482E+03   -.120E+01 0.898E+00 -.482E+03   0.218E-02 0.471E-03 -.697E+00   0.250E-02 0.121E-02 -.503E-02
   -.122E+01 -.101E+01 0.482E+03   0.117E+01 0.945E+00 -.482E+03   -.387E-03 0.366E-02 -.695E+00   0.655E-03 -.134E-03 -.751E-02
   0.318E+01 -.188E+01 -.432E+03   -.323E+01 0.190E+01 0.432E+03   -.524E-01 0.285E-01 -.148E+00   -.115E-02 0.214E-02 0.327E-03
   0.742E+00 0.684E+01 -.426E+03   -.704E+00 -.685E+01 0.427E+03   0.247E-01 -.446E-01 -.696E-01   -.221E-03 0.167E-02 0.715E-03
   -.516E-01 0.371E+01 -.432E+03   0.528E-01 -.377E+01 0.432E+03   0.183E-02 -.623E-01 -.148E+00   -.112E-02 -.274E-02 0.200E-02
   0.482E+01 0.277E+01 -.422E+03   -.473E+01 -.271E+01 0.422E+03   -.103E+00 -.596E-01 -.206E-01   -.775E-03 -.233E-02 0.135E-02
   -.688E+00 0.692E+01 -.426E+03   0.651E+00 -.692E+01 0.427E+03   -.252E-01 -.443E-01 -.641E-01   0.109E-02 0.200E-02 0.181E-02
   -.324E+01 -.186E+01 -.432E+03   0.329E+01 0.189E+01 0.432E+03   0.552E-01 0.336E-01 -.148E+00   0.276E-03 0.278E-02 0.127E-02
   0.114E+00 0.951E+00 -.421E+03   -.115E+00 -.675E+00 0.421E+03   -.129E-02 -.145E+00 -.431E-01   0.799E-03 -.107E-02 0.745E-03
   -.486E+01 0.285E+01 -.421E+03   0.477E+01 -.280E+01 0.422E+03   0.104E+00 -.599E-01 -.206E-01   0.111E-02 -.193E-02 0.115E-02
   -.643E+01 -.283E+01 -.426E+03   0.642E+01 0.287E+01 0.427E+03   0.261E-01 0.463E-01 -.691E-01   -.592E-03 -.274E-02 0.311E-03
   0.626E+01 -.279E+01 -.426E+03   -.624E+01 0.283E+01 0.427E+03   -.260E-01 0.444E-01 -.651E-01   -.747E-03 -.229E-02 0.136E-02
   -.563E+01 -.416E+01 -.426E+03   0.565E+01 0.413E+01 0.427E+03   0.495E-01 0.133E-02 -.654E-01   -.746E-03 0.128E-02 -.809E-03
   -.276E-01 -.108E-01 -.433E+03   0.276E-01 0.878E-02 0.434E+03   0.689E-03 -.297E-03 0.132E+00   -.167E-03 0.184E-02 0.647E-03
   0.880E+00 -.431E+00 -.421E+03   -.642E+00 0.293E+00 0.421E+03   -.124E+00 0.762E-01 -.438E-01   0.127E-02 -.153E-02 0.448E-03
   -.732E+00 -.490E+00 -.421E+03   0.496E+00 0.356E+00 0.421E+03   0.124E+00 0.697E-01 -.372E-01   0.813E-04 -.185E-02 -.733E-03
   0.559E+01 -.400E+01 -.426E+03   -.562E+01 0.397E+01 0.427E+03   -.560E-01 -.177E-02 -.712E-01   0.666E-03 0.281E-02 0.128E-02
   0.477E-01 -.559E+01 -.421E+03   -.487E-01 0.549E+01 0.422E+03   0.276E-02 0.119E+00 -.207E-01   0.247E-03 0.198E-02 -.840E-03
   -.864E+00 0.303E+00 -.137E+04   0.843E+00 -.301E+00 0.136E+04   0.546E-02 -.133E-03 0.446E+01   -.720E-04 0.308E-02 0.502E-02
   0.337E-01 0.218E+02 -.137E+04   -.309E-01 -.213E+02 0.136E+04   -.162E-03 -.139E+00 0.457E+01   0.624E-03 0.270E-02 0.487E-02
   0.185E+02 0.107E+02 -.137E+04   -.180E+02 -.104E+02 0.136E+04   -.114E+00 -.681E-01 0.468E+01   -.205E-02 -.339E-03 0.524E-02
   0.139E+02 0.229E+02 -.134E+04   -.142E+02 -.234E+02 0.133E+04   0.582E-01 0.258E+00 0.433E+01   -.268E-03 -.956E-03 0.459E-02
   0.853E+00 0.612E+00 -.137E+04   -.838E+00 -.600E+00 0.136E+04   -.788E-02 -.853E-02 0.446E+01   0.574E-03 0.371E-02 0.473E-02
   0.860E-02 -.216E+02 -.137E+04   -.694E-02 0.210E+02 0.136E+04   -.700E-03 0.134E+00 0.467E+01   -.112E-02 0.447E-02 0.466E-02
   -.136E+02 0.233E+02 -.134E+04   0.140E+02 -.239E+02 0.133E+04   -.577E-01 0.258E+00 0.430E+01   0.157E-02 -.908E-03 0.440E-02
   -.188E+02 0.109E+02 -.137E+04   0.183E+02 -.106E+02 0.136E+04   0.117E+00 -.663E-01 0.467E+01   0.773E-03 -.830E-03 0.494E-02
   -.204E+00 -.993E+00 -.137E+04   0.208E+00 0.974E+00 0.136E+04   0.111E-02 0.781E-02 0.446E+01   -.508E-03 -.420E-02 0.535E-02
   0.266E+02 0.343E+00 -.134E+04   -.273E+02 -.392E+00 0.133E+04   0.250E+00 -.788E-01 0.430E+01   -.106E-02 -.292E-02 0.509E-02
   -.191E+02 -.110E+02 -.137E+04   0.187E+02 0.108E+02 0.136E+04   0.119E+00 0.663E-01 0.456E+01   0.670E-04 -.528E-04 0.554E-02
   0.188E+02 -.108E+02 -.137E+04   -.184E+02 0.106E+02 0.136E+04   -.119E+00 0.709E-01 0.457E+01   -.230E-04 0.797E-03 0.550E-02
   0.125E+01 0.105E+00 -.123E+04   -.124E+01 -.101E+00 0.123E+04   -.742E-02 -.181E-02 0.265E+01   0.821E-03 -.244E-02 0.347E-02
   -.272E+02 0.410E+00 -.134E+04   0.279E+02 -.455E+00 0.133E+04   -.259E+00 -.769E-01 0.432E+01   0.707E-03 -.346E-02 0.469E-02
   0.133E+02 -.232E+02 -.134E+04   -.136E+02 0.238E+02 0.133E+04   0.194E+00 -.180E+00 0.432E+01   -.239E-03 0.135E-02 0.473E-02
   -.130E+02 -.237E+02 -.134E+04   0.133E+02 0.244E+02 0.133E+04   -.195E+00 -.181E+00 0.430E+01   0.132E-03 0.425E-04 0.479E-02
   0.357E+00 -.146E-01 -.805E+03   -.513E+00 0.179E-01 0.789E+03   0.154E+00 -.531E-02 0.158E+02   0.236E-03 -.810E-03 0.138E-02
   0.589E+02 -.309E+02 -.173E+03   -.650E+02 0.341E+02 0.176E+03   0.617E+01 -.324E+01 -.247E+01   -.238E-03 0.194E-04 0.381E-03
   -.304E+01 0.666E+02 -.173E+03   0.336E+01 -.736E+02 0.175E+03   -.321E+00 0.698E+01 -.240E+01   0.555E-04 -.407E-03 0.263E-03
   -.565E+02 -.357E+02 -.173E+03   0.624E+02 0.395E+02 0.175E+03   -.592E+01 -.374E+01 -.235E+01   0.281E-03 0.286E-04 0.354E-03
 -----------------------------------------------------------------------------------------------
   -.724E-01 0.716E-02 -.332E+01   0.853E-13 -.412E-12 0.136E-11   0.669E-01 -.109E-01 0.341E+01   0.289E-03 -.112E-02 -.975E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00005      1.57380      0.00000         0.066441     -0.036939      1.105138
      2.72580      1.57380      0.00000        -0.174057      0.029654      0.993465
     -1.36298      3.93446      0.00000         0.001412      0.075285      1.105252
      1.36287      3.93446      0.00000        -0.002949     -0.001440      1.000851
      5.45165      1.57380      0.00000         0.174193      0.031474      0.991822
      8.17749      1.57380      0.00000        -0.065427     -0.037675      1.105274
      4.08872      3.93446      0.00000         0.000271      0.100198      1.149031
      6.81457      3.93446      0.00000         0.005011     -0.004827      1.000351
     -2.72590      6.29511      0.00000         0.061232     -0.164381      0.994893
     -0.00005      6.29511      0.00000        -0.059873     -0.166408      0.990266
     -4.08883      8.65577      0.00000        -0.112994      0.134571      0.990622
     -1.36298      8.65577      0.00000        -0.001864     -0.000142      1.275275
      2.72580      6.29511      0.00000         0.087705     -0.049466      1.148863
      5.45164      6.29511      0.00000        -0.087522     -0.050312      1.149818
      1.36287      8.65577      0.00000         0.113587      0.135810      0.994853
      4.08872      8.65577      0.00000         0.001123      0.004058      1.000386
      1.36298      0.78685      2.15090         0.108647     -0.064793     -0.925548
      4.08883      0.78685      2.15090         0.001562     -0.002531     -1.045830
      0.00005      3.14751      2.15090        -0.061556     -0.035232     -1.041026
      2.72590      3.14751      2.15090         0.028148      0.079855     -0.991825
      6.81468      0.78685      2.15090        -0.109354     -0.060784     -0.925297
      9.54053      0.78685      2.15090         0.000196      0.071414     -1.040698
      5.45175      3.14751      2.15090        -0.027241      0.073984     -0.992769
      8.17761      3.14751      2.15090         0.062093     -0.035961     -1.040276
     -1.36287      5.50816      2.15090         0.003317      0.126206     -0.925671
      1.36298      5.50816      2.15090         0.077112     -0.014483     -0.990775
     -2.72580      7.86882      2.15090         0.004037      0.003042     -1.046197
      0.00005      7.86882      2.15090        -0.000953     -0.000012     -1.046157
      4.08883      5.50816      2.15090         0.000372      0.000241     -1.001189
      6.81468      5.50816      2.15090        -0.082610     -0.015007     -0.994381
      2.72590      7.86882      2.15090         0.054064     -0.064977     -0.993611
      5.45176      7.86882      2.15090        -0.051122     -0.058813     -0.992053
      0.00025      1.57379      4.28446        -0.104316      0.059598      0.215074
      2.72518      1.57626      4.28788         0.062452     -0.049470      0.443363
     -1.36255      3.93440      4.28445         0.001972     -0.122980      0.214956
      1.36514      3.93546      4.27908        -0.015263     -0.009337      0.322017
      5.45292      1.57607      4.28777        -0.061394     -0.048235      0.450496
      8.17776      1.57363      4.28439         0.108577      0.063426      0.215174
      4.08885      3.93222      4.28691        -0.001852      0.129606      0.321649
      6.81296      3.93552      4.27881         0.017438     -0.010056      0.320085
     -2.72721      6.29299      4.28781         0.012562      0.080686      0.444998
      0.00196      6.29301      4.28780        -0.009920      0.078984      0.448462
     -4.09110      8.65535      4.28777         0.070804     -0.029014      0.449317
     -1.36263      8.65566      4.27921         0.000533     -0.000406      0.334448
      2.72414      6.29611      4.28698         0.114506     -0.062913      0.321412
      5.45389      6.29614      4.28668        -0.112002     -0.065850      0.325765
      1.36574      8.65530      4.28783        -0.079766     -0.030619      0.441667
      4.08889      8.65345      4.27892         0.002014      0.018741      0.320680
      1.35957      0.78932      6.35852        -0.015878      0.005470     -0.463509
      4.08929      0.80282      6.35656         0.003352      0.364358     -0.440851
      0.01679      3.15699      6.36051         0.360024      0.211227     -0.234993
      2.71055      3.12071      6.35627        -0.327945     -0.310184     -0.469986
      6.81927      0.78898      6.35848         0.007963      0.006614     -0.462531
      9.54086      0.76776      6.36039        -0.000076     -0.418275     -0.235684
      5.46797      3.12007      6.35552         0.329471     -0.316599     -0.479711
      8.16140      3.15701      6.36035        -0.362770      0.207242     -0.236816
     -1.36223      5.50346      6.35848         0.004666     -0.014871     -0.462889
      1.33223      5.50777      6.35603        -0.437489     -0.129953     -0.476902
     -2.73932      7.86085      6.35645        -0.320519     -0.182411     -0.442170
      0.01450      7.86065      6.35657         0.315550     -0.182084     -0.440500
      4.09040      5.50838      6.42212         0.000933     -0.000372     -0.294425
      6.84674      5.50802      6.35569         0.431097     -0.125153     -0.472960
      2.71082      7.89580      6.35605        -0.106315      0.439948     -0.470737
      5.46788      7.89644      6.35561         0.109434      0.443284     -0.479388
      4.10590      5.50957      8.63121        -0.001862     -0.002829     -0.028811
      3.25965      5.95395      8.99413        -0.016483      0.006222     -0.001652
      4.15011      4.55114      8.98485        -0.001775     -0.012181      0.000884
      4.91937      6.02344      8.97744         0.009276      0.006775      0.001206
 -----------------------------------------------------------------------------------
    total drift:                               -0.005221     -0.004891     -0.005969


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29837626 eV

  energy  without entropy=     -581.28012134  energy(sigma->0) =     -581.28924880
 


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


    POTLOK:  cpu time      0.0670: real time      0.0673


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


 Finite differences:
   Step               POTIM =   1.500000000000000E-002
   Degrees of freedom DOF   =           12
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0644: real time      0.0677
    FEWALD:  cpu time      0.0020: real time      0.0021
    ORTHCH:  cpu time      0.4477: real time      3.6953
     LOOP+:  cpu time     99.0822: real time    110.1715


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




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


    POTLOK:  cpu time      0.0538: real time      0.0546
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      2.8035: real time      4.7554
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1210: real time      0.1215
    MIXING:  cpu time      0.0081: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      2.9970: real time      4.9503

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.6302038E-02  (-0.9678520E-01)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8932376 magnetization 

  free energy =  -0.581292071610E+03  energy without entropy=  -0.581273818498E+03


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




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


    POTLOK:  cpu time      0.0623: real time      0.0666
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4737: real time      1.0197
  RMM-DIIS:  cpu time      1.1924: real time      1.1970
    ORTHCH:  cpu time      0.1020: real time      0.1024
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1303: real time      0.1309
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9737: real time      2.5295

 eigenvalue-minimisations  :   587
 total energy-change (2. order) : 0.4147575E-03  (-0.3147808E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8949512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8120
  1.8120

  free energy =  -0.581291656852E+03  energy without entropy=  -0.581273383361E+03


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




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


    POTLOK:  cpu time      0.0689: real time      0.0696
    SETDIJ:  cpu time      0.0102: real time      0.0102
    EDDIAG:  cpu time      0.8639: real time      0.8672
  RMM-DIIS:  cpu time      1.3734: real time      1.3783
    ORTHCH:  cpu time      0.1032: real time      0.1037
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1318: real time      0.1325
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.5548: real time      2.5648

 eigenvalue-minimisations  :   686
 total energy-change (2. order) :-0.1125363E-02  (-0.3102947E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8680874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1075
  2.0881  0.1269

  free energy =  -0.581292782215E+03  energy without entropy=  -0.581275274461E+03


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




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


    POTLOK:  cpu time      0.0691: real time      0.0697
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4565: real time      0.5017
  RMM-DIIS:  cpu time      1.3810: real time      1.3877
    ORTHCH:  cpu time      0.1149: real time      0.1153
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1376: real time      0.1381
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1719: real time      2.2253

 eigenvalue-minimisations  :   652
 total energy-change (2. order) : 0.5642753E-03  (-0.1053318E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9062060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1182  0.1995  0.0675

  free energy =  -0.581292217940E+03  energy without entropy=  -0.581273687953E+03


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




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


    POTLOK:  cpu time      0.0717: real time      0.0726
    SETDIJ:  cpu time      0.0103: real time      0.0103
    EDDIAG:  cpu time      0.7151: real time      0.7180
  RMM-DIIS:  cpu time      1.3837: real time      1.3890
    ORTHCH:  cpu time      0.1050: real time      0.1054
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1367: real time      0.1372
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.4260: real time      2.4360

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.5297808E-03  (-0.4860015E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8918086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  2.0876  0.3523  0.1618  0.0573

  free energy =  -0.581291688159E+03  energy without entropy=  -0.581273611314E+03


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




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


    POTLOK:  cpu time      0.0697: real time      0.0703
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4512: real time      0.4541
  RMM-DIIS:  cpu time      1.2783: real time      1.2834
    ORTHCH:  cpu time      0.1263: real time      0.1267
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1227: real time      0.1231
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0615: real time      2.0711

 eigenvalue-minimisations  :   690
 total energy-change (2. order) : 0.8967681E-04  (-0.1623000E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8918552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5908
  2.0303  0.5879  0.1633  0.0567  0.1158

  free energy =  -0.581291598483E+03  energy without entropy=  -0.581273285608E+03


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




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


    POTLOK:  cpu time      0.0636: real time      0.0666
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4425: real time      0.4442
  RMM-DIIS:  cpu time      1.1250: real time      1.1292
    ORTHCH:  cpu time      0.1019: real time      0.1023
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7435: real time      1.7529

 eigenvalue-minimisations  :   602
 total energy-change (2. order) : 0.6318696E-05  (-0.8194128E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8918552 magnetization 

  free energy =  -0.581291592164E+03  energy without entropy=  -0.581273366242E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.487   7.635
    2        0.610   0.536   6.496   7.642
    3        0.609   0.539   6.490   7.638
    4        0.609   0.535   6.499   7.643
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.493   7.641
    7        0.603   0.542   6.493   7.638
    8        0.609   0.535   6.500   7.644
    9        0.610   0.536   6.497   7.642
   10        0.610   0.536   6.496   7.641
   11        0.610   0.536   6.497   7.643
   12        0.604   0.537   6.502   7.643
   13        0.603   0.542   6.489   7.634
   14        0.603   0.542   6.498   7.643
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.499   7.644
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.567   7.969
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.568   7.972
   25        0.630   0.772   6.568   7.970
   26        0.631   0.775   6.561   7.968
   27        0.632   0.774   6.564   7.970
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.561   7.968
   32        0.632   0.775   6.563   7.969
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.589   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.592   8.041
   37        0.645   0.809   6.589   8.044
   38        0.641   0.800   6.591   8.031
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.592   8.041
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.589   8.043
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.577   8.010
   46        0.640   0.794   6.579   8.012
   47        0.645   0.809   6.589   8.043
   48        0.644   0.805   6.592   8.041
   49        0.627   0.566   6.546   7.740
   50        0.619   0.560   6.534   7.714
   51        0.625   0.556   6.537   7.718
   52        0.627   0.561   6.543   7.731
   53        0.627   0.566   6.543   7.737
   54        0.625   0.556   6.534   7.715
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.530   7.711
   57        0.627   0.566   6.545   7.738
   58        0.627   0.561   6.544   7.732
   59        0.620   0.560   6.539   7.718
   60        0.619   0.560   6.531   7.711
   61        0.588   0.644   6.520   7.751
   62        0.627   0.561   6.545   7.732
   63        0.627   0.561   6.544   7.732
   64        0.627   0.561   6.544   7.732
   65        1.224   2.738   0.000   3.962
   66        0.619   0.077   0.000   0.695
   67        0.631   0.082   0.000   0.713
   68        0.642   0.087   0.000   0.729
--------------------------------------------------
tot         43.189  45.859 418.999 508.047
 
    CHARGE:  cpu time      0.1267: real time      0.1271
    FORLOC:  cpu time      0.0324: real time      0.0325
    FORNL :  cpu time      0.5550: real time      0.5570
    STRESS:  cpu time      1.6302: real time      1.6360
    FORCOR:  cpu time      0.0619: real time      0.0621
    FORHAR:  cpu time      0.0272: real time      0.0273
    MIXING:  cpu time      0.0017: real time      0.0017
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.64041 79512.17849************     1.98465     0.08217     0.17461
  Hartree 87040.52198 87040.58320-85485.81392     0.28522     0.01232    -0.07811
  E(xc)   -2444.64643 -2444.64517 -2435.22246     0.00296    -0.00069     0.00374
  Local  ************************180093.37903    -1.59471    -0.08624     0.01589
  n-local   691.67336   691.65846   587.97881    -0.04617     0.00259    -0.09418
  augment  2919.13352  2919.12696  2844.85221     0.00434    -0.00014     0.01047
  Kinetic  6136.38323  6136.26506  6074.58306    -0.13082    -0.00304     0.13372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.11175   -67.09698   -52.27139     0.50547     0.00698     0.16613
  in kB     -59.83937   -59.82620   -46.60714     0.45070     0.00622     0.14813
  external pressure =      -55.42 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29159216 eV

  energy  without entropy=     -581.27336624  energy(sigma->0) =     -581.28247920
 
 d Force =-0.6939405E-02[-0.139E-01,-0.279E-04]  d Energy =-0.6784093E-02-0.155E-03
 d Force =-0.1338143E-01[-0.191E-01,-0.769E-02]  d Ewald  =-0.1340144E-01 0.200E-04


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


    POTLOK:  cpu time      0.0691: real time      0.0694


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


 Finite differences progress:
  Degree of freedom:   1/ 12
  Displacement:        1/  2
  Total:               1/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0622: real time      0.0676
    FEWALD:  cpu time      0.0019: real time      0.0020
    ORTHCH:  cpu time      0.4094: real time      3.4023
     LOOP+:  cpu time     18.9402: real time     24.5550


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




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


    POTLOK:  cpu time      0.0553: real time      0.0560
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time      2.8365: real time      3.9578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1338: real time      0.1343
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      3.0405: real time      4.1632

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.2024613E-02  (-0.3857793E+00)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8930060 magnetization 

  free energy =  -0.581293623096E+03  energy without entropy=  -0.581275451275E+03


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




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


    POTLOK:  cpu time      0.0638: real time      0.0645
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4921: real time      0.4940
  RMM-DIIS:  cpu time      1.2564: real time      1.2612
    ORTHCH:  cpu time      0.1216: real time      0.1221
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1318: real time      0.1324
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0784: real time      2.0869

 eigenvalue-minimisations  :   654
 total energy-change (2. order) : 0.3717952E-04  (-0.1597763E-02)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8981654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3213
  0.3213

  free energy =  -0.581293585916E+03  energy without entropy=  -0.581275233664E+03


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




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


    POTLOK:  cpu time      0.0634: real time      0.0691
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.5040: real time      0.5061
  RMM-DIIS:  cpu time      1.2481: real time      1.2529
    ORTHCH:  cpu time      0.1148: real time      0.1154
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1310: real time      0.1315
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0741: real time      2.0877

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.2515237E-02  (-0.5698177E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8665571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  1.5486  0.0864

  free energy =  -0.581296101153E+03  energy without entropy=  -0.581280283178E+03


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




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


    POTLOK:  cpu time      0.0552: real time      0.0595
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4283: real time      0.4302
  RMM-DIIS:  cpu time      1.2533: real time      1.2584
    ORTHCH:  cpu time      0.1224: real time      0.1229
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1271: real time      0.1276
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9992: real time      2.0115

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.6410256E-02  (-0.9788349E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9948939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  1.8915  0.1123  0.0624

  free energy =  -0.581302511409E+03  energy without entropy=  -0.581284647240E+03


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




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


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4601: real time      0.4620
  RMM-DIIS:  cpu time      1.1822: real time      1.1871
    ORTHCH:  cpu time      0.1003: real time      0.1007
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1266: real time      0.1270
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9470: real time      1.9554

 eigenvalue-minimisations  :   689
 total energy-change (2. order) : 0.9502821E-02  (-0.5189472E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8827647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  1.9869  0.2634  0.1012  0.0585

  free energy =  -0.581293008588E+03  energy without entropy=  -0.581275736974E+03


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




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


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.4340: real time      0.4358
  RMM-DIIS:  cpu time      1.1972: real time      1.2017
    ORTHCH:  cpu time      0.1009: real time      0.1013
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1301: real time      0.1307
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9409: real time      1.9489

 eigenvalue-minimisations  :   675
 total energy-change (2. order) : 0.9550349E-03  (-0.2066367E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9014688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5414
  2.0108  0.4091  0.0578  0.1324  0.0967

  free energy =  -0.581292053553E+03  energy without entropy=  -0.581272938177E+03


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




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


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.6816: real time      0.6847
  RMM-DIIS:  cpu time      1.3295: real time      1.3343
    ORTHCH:  cpu time      0.1030: real time      0.1034
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1343: real time      0.1348
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.3290: real time      2.3387

 eigenvalue-minimisations  :   695
 total energy-change (2. order) : 0.2655688E-03  (-0.9662486E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8885459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5535
  1.9444  0.8591  0.2601  0.0578  0.1120  0.0877

  free energy =  -0.581291787984E+03  energy without entropy=  -0.581274134512E+03


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




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


    POTLOK:  cpu time      0.0688: real time      0.0695
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4558: real time      0.4575
  RMM-DIIS:  cpu time      1.4475: real time      1.4529
    ORTHCH:  cpu time      0.1063: real time      0.1067
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1363: real time      0.1368
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.2275: real time      2.2363

 eigenvalue-minimisations  :   714
 total energy-change (2. order) : 0.1612603E-04  (-0.4908990E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9052130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  1.8802  1.1619  0.2823  0.1406  0.0578  0.1092  0.0868

  free energy =  -0.581291771858E+03  energy without entropy=  -0.581273183157E+03


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




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


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4566: real time      0.4584
  RMM-DIIS:  cpu time      1.3202: real time      1.3254
    ORTHCH:  cpu time      0.1230: real time      0.1235
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1432: real time      0.1438
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.1179: real time      2.1266

 eigenvalue-minimisations  :   647
 total energy-change (2. order) : 0.1552910E-03  (-0.1630577E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8872705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5267
  1.8435  1.3463  0.3525  0.2996  0.0578  0.1255  0.1044  0.0841

  free energy =  -0.581291616567E+03  energy without entropy=  -0.581273568174E+03


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




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


    POTLOK:  cpu time      0.0689: real time      0.0695
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4820: real time      0.4839
  RMM-DIIS:  cpu time      1.2460: real time      1.2505
    ORTHCH:  cpu time      0.1219: real time      0.1224
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1372: real time      0.1377
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.0694: real time      2.0776

 eigenvalue-minimisations  :   595
 total energy-change (2. order) : 0.3318945E-04  (-0.8777931E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8945255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5371
  1.8590  1.5137  0.6195  0.2968  0.1789  0.0578  0.1213  0.1030  0.0836

  free energy =  -0.581291583377E+03  energy without entropy=  -0.581273284580E+03


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




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


    POTLOK:  cpu time      0.0674: real time      0.0680
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4531: real time      0.5003
  RMM-DIIS:  cpu time      0.9589: real time      0.9625
    ORTHCH:  cpu time      0.1204: real time      0.1209
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6102: real time      1.6620

 eigenvalue-minimisations  :   517
 total energy-change (2. order) :-0.4041794E-05  (-0.5233565E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8945255 magnetization 

  free energy =  -0.581291587419E+03  energy without entropy=  -0.581273310749E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.492   7.640
    2        0.610   0.536   6.494   7.640
    3        0.609   0.539   6.486   7.634
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.494   7.639
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.488   7.633
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.497   7.643
   10        0.610   0.536   6.496   7.641
   11        0.610   0.536   6.496   7.642
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.494   7.639
   14        0.603   0.542   6.494   7.639
   15        0.610   0.536   6.493   7.639
   16        0.609   0.535   6.498   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.568   7.972
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.561   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.563   7.970
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.564   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.561   7.968
   31        0.632   0.775   6.562   7.969
   32        0.632   0.775   6.561   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.589   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.592   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.045
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.579   8.012
   47        0.645   0.809   6.591   8.045
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.544   7.738
   50        0.619   0.560   6.533   7.712
   51        0.625   0.556   6.537   7.718
   52        0.627   0.561   6.545   7.733
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.532   7.713
   55        0.627   0.562   6.544   7.733
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.733
   59        0.620   0.560   6.538   7.718
   60        0.620   0.560   6.537   7.717
   61        0.588   0.644   6.519   7.751
   62        0.627   0.561   6.544   7.732
   63        0.627   0.561   6.545   7.733
   64        0.627   0.562   6.546   7.734
   65        1.224   2.738   0.000   3.962
   66        0.643   0.087   0.000   0.731
   67        0.630   0.082   0.000   0.711
   68        0.619   0.077   0.000   0.696
--------------------------------------------------
tot         43.189  45.859 418.997 508.046
 
    CHARGE:  cpu time      0.1263: real time      0.1268
    FORLOC:  cpu time      0.0166: real time      0.0166
    FORNL :  cpu time      0.5634: real time      0.5656
    STRESS:  cpu time      1.6323: real time      1.6389
    FORCOR:  cpu time      0.0675: real time      0.0678
    FORHAR:  cpu time      0.0264: real time      0.0265
    MIXING:  cpu time      0.0020: real time      0.0021
    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  1070.56541  1070.56541  1070.56541
  Ewald   79512.05376 79511.66429************    -1.81827     0.12209    -1.41281
  Hartree 87042.00080 87041.89296-85487.24694    -0.16161     0.00384    -0.15004
  E(xc)   -2444.64113 -2444.64033 -2435.23544    -0.00477    -0.00146     0.00295
  Local  ************************180094.56655     1.35158    -0.11327     1.10620
  n-local   691.68861   691.68994   588.04567     0.06324    -0.00153    -0.03788
  augment  2919.09803  2919.07800  2844.87257    -0.00186     0.00402     0.01919
  Kinetic  6136.30501  6136.19054  6074.64640     0.29310    -0.00356     0.09025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.99852   -67.30563   -52.29383    -0.27859     0.01014    -0.38214
  in kB     -59.73841   -60.01224   -46.62715    -0.24840     0.00904    -0.34073
  external pressure =      -55.46 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29158742 eV

  energy  without entropy=     -581.27331075  energy(sigma->0) =     -581.28244908
 
 d Force = 0.1091681E-03[-0.275E-01, 0.277E-01]  d Energy =-0.4744623E-05 0.114E-03
 d Force = 0.1514742E-01[-0.785E-02, 0.381E-01]  d Ewald  = 0.1530283E-01-0.155E-03


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


    POTLOK:  cpu time      0.0617: real time      0.0620


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


 Finite differences progress:
  Degree of freedom:   1/ 12
  Displacement:        2/  2
  Total:               2/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0594: real time      0.0665
    FEWALD:  cpu time      0.0026: real time      0.0026
    ORTHCH:  cpu time      0.4185: real time      3.3931
     LOOP+:  cpu time     26.4479: real time     30.7027


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




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


    POTLOK:  cpu time      0.0561: real time      0.0568
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time      3.0868: real time      4.2089
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1507: real time      0.1513
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.3055: real time      4.4290

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.5965926E-03  (-0.1927919E+00)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8930751 magnetization 

  free energy =  -0.581292179970E+03  energy without entropy=  -0.581273929355E+03


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




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


    POTLOK:  cpu time      0.0714: real time      0.0720
    SETDIJ:  cpu time      0.0104: real time      0.0104
    EDDIAG:  cpu time      0.5687: real time      0.5708
  RMM-DIIS:  cpu time      1.5509: real time      1.5564
    ORTHCH:  cpu time      0.1082: real time      0.1086
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1510: real time      0.1516
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.4644: real time      2.4736

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.9750919E-03  (-0.1162677E-02)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8963838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2181
  0.2181

  free energy =  -0.581293155062E+03  energy without entropy=  -0.581275412981E+03


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




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


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.7642: real time      0.7671
  RMM-DIIS:  cpu time      1.5306: real time      1.5361
    ORTHCH:  cpu time      0.1262: real time      0.1266
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1614: real time      0.1620
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.6604: real time      2.6706

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1622269E-03  (-0.3214033E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8875087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8352
  1.5839  0.0866

  free energy =  -0.581293317289E+03  energy without entropy=  -0.581275844381E+03


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




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


    POTLOK:  cpu time      0.0723: real time      0.0730
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.5321: real time      0.5340
  RMM-DIIS:  cpu time      1.6977: real time      1.7034
    ORTHCH:  cpu time      0.1059: real time      0.1063
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1507: real time      0.1513
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.5722: real time      2.5814

 eigenvalue-minimisations  :   761
 total energy-change (2. order) :-0.9927157E-03  (-0.4980657E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8962251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  1.9545  0.1712  0.0847

  free energy =  -0.581294310004E+03  energy without entropy=  -0.581276139480E+03


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




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


    POTLOK:  cpu time      0.0650: real time      0.0704
    SETDIJ:  cpu time      0.0095: real time      0.0096
    EDDIAG:  cpu time      0.4992: real time      0.5009
  RMM-DIIS:  cpu time      1.4378: real time      1.4421
    ORTHCH:  cpu time      0.1588: real time      0.1594
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1309: real time      0.1313
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3049: real time      2.3172

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.1685346E-02  (-0.2286434E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8923778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6129
  1.9903  0.2566  0.0804  0.1240

  free energy =  -0.581292624658E+03  energy without entropy=  -0.581275068186E+03


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




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


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4592: real time      0.4607
  RMM-DIIS:  cpu time      1.2733: real time      1.2777
    ORTHCH:  cpu time      0.1088: real time      0.1092
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.1271: real time      0.1276
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0526: real time      2.0600

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.5615360E-03  (-0.6986664E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9105235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5654
  2.0060  0.5158  0.1590  0.0872  0.0592

  free energy =  -0.581292063122E+03  energy without entropy=  -0.581273589908E+03


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




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


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4465: real time      0.4481
  RMM-DIIS:  cpu time      1.3653: real time      1.3700
    ORTHCH:  cpu time      0.1030: real time      0.1034
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1477: real time      0.1481
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.1351: real time      2.1431

 eigenvalue-minimisations  :   703
 total energy-change (2. order) : 0.2447439E-03  (-0.4668543E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8809510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  1.9755  0.8730  0.1858  0.1404  0.0870  0.0588

  free energy =  -0.581291818379E+03  energy without entropy=  -0.581273688603E+03


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




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


    POTLOK:  cpu time      0.0710: real time      0.0715
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4907: real time      0.4924
  RMM-DIIS:  cpu time      1.6066: real time      1.6126
    ORTHCH:  cpu time      0.1635: real time      0.1642
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1564: real time      0.1570
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      2.5024: real time      2.5120

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.8217507E-04  (-0.2331288E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8974938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5310
  1.9330  1.0773  0.2792  0.1670  0.1158  0.0869  0.0579

  free energy =  -0.581291736204E+03  energy without entropy=  -0.581273427180E+03


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




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


    POTLOK:  cpu time      0.0695: real time      0.0703
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.5088: real time      0.5110
  RMM-DIIS:  cpu time      1.2901: real time      1.2953
    ORTHCH:  cpu time      0.1156: real time      0.1161
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1514: real time      0.1519
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.1494: real time      2.1586

 eigenvalue-minimisations  :   561
 total energy-change (2. order) : 0.5883797E-04  (-0.6905808E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8921471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5133
  1.9119  1.2242  0.3507  0.2053  0.1534  0.1150  0.0872  0.0582

  free energy =  -0.581291677366E+03  energy without entropy=  -0.581273523729E+03


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




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


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0105: real time      0.0105
    EDDIAG:  cpu time      0.4996: real time      0.5014
  RMM-DIIS:  cpu time      1.1751: real time      1.1792
    ORTHCH:  cpu time      0.1070: real time      0.1074
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1439: real time      0.1444
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.0069: real time      2.0145

 eigenvalue-minimisations  :   473
 total energy-change (2. order) : 0.1559842E-04  (-0.3953808E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8942647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5406
  1.9195  1.4787  0.6416  0.2835  0.1704  0.0582  0.1241  0.0877  0.1018

  free energy =  -0.581291661767E+03  energy without entropy=  -0.581273264439E+03


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




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


    POTLOK:  cpu time      0.0700: real time      0.0707
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4948: real time      0.4967
  RMM-DIIS:  cpu time      0.9768: real time      0.9806
    ORTHCH:  cpu time      0.1255: real time      0.1260
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6779: real time      1.6848

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.9139840E-05  (-0.2472971E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8942647 magnetization 

  free energy =  -0.581291652627E+03  energy without entropy=  -0.581273485583E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.487   7.635
    4        0.609   0.535   6.500   7.644
    5        0.610   0.536   6.496   7.641
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.491   7.636
    8        0.609   0.535   6.500   7.644
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.494   7.640
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.501   7.642
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.492   7.637
   15        0.610   0.536   6.494   7.640
   16        0.609   0.535   6.498   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.561   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.567   7.969
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.589   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.045
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.578   8.012
   40        0.644   0.805   6.592   8.041
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.589   8.044
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.012
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.547   7.740
   50        0.619   0.560   6.535   7.714
   51        0.625   0.556   6.535   7.715
   52        0.627   0.561   6.544   7.731
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.534   7.715
   55        0.627   0.562   6.544   7.733
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.546   7.739
   58        0.627   0.561   6.545   7.733
   59        0.620   0.560   6.536   7.716
   60        0.620   0.560   6.535   7.715
   61        0.588   0.644   6.522   7.753
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.546   7.734
   64        0.627   0.561   6.546   7.734
   65        1.224   2.738   0.000   3.962
   66        0.637   0.085   0.000   0.722
   67        0.617   0.076   0.000   0.693
   68        0.638   0.085   0.000   0.723
--------------------------------------------------
tot         43.189  45.859 418.998 508.046
 
    CHARGE:  cpu time      0.1413: real time      0.1419
    FORLOC:  cpu time      0.0161: real time      0.0162
    FORNL :  cpu time      0.6088: real time      0.6111
    STRESS:  cpu time      1.7078: real time      1.7145
    FORCOR:  cpu time      0.0611: real time      0.0614
    FORHAR:  cpu time      0.0262: real time      0.0263
    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  1070.56541  1070.56541  1070.56541
  Ewald   79513.75173 79510.01701************     0.33159     0.84228    -0.63289
  Hartree 87041.39032 87041.03132-85486.43803     0.07148     0.01199    -0.13360
  E(xc)   -2444.63691 -2444.64562 -2435.22769    -0.00073     0.00157     0.00499
  Local  ************************180093.86667    -0.32002    -0.55278     0.61233
  n-local   691.61356   691.74611   588.01496    -0.00113    -0.01931    -0.06532
  augment  2919.11235  2919.11062  2844.86932    -0.00395    -0.01485     0.00823
  Kinetic  6136.00059  6136.55668  6074.62124    -0.01600     0.00493     0.10268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.82111   -67.41431   -52.27976     0.06123     0.27384    -0.10358
  in kB     -59.58022   -60.10914   -46.61460     0.05460     0.24417    -0.09236
  external pressure =      -55.43 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29165263 eV

  energy  without entropy=     -581.27348558  energy(sigma->0) =     -581.28256911
 
 d Force =-0.7310187E-04[-0.134E-01, 0.133E-01]  d Energy = 0.6520809E-04-0.138E-03
 d Force =-0.7429645E-02[-0.180E-01, 0.314E-02]  d Ewald  =-0.7042002E-02-0.388E-03


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


    POTLOK:  cpu time      0.0641: real time      0.0644


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


 Finite differences progress:
  Degree of freedom:   2/ 12
  Displacement:        1/  2
  Total:               3/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0655: real time      0.0770
    FEWALD:  cpu time      0.0026: real time      0.0026
    ORTHCH:  cpu time      0.6129: real time      3.4034
     LOOP+:  cpu time     29.1781: real time     33.2057


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




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


    POTLOK:  cpu time      0.0558: real time      0.0568
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time      3.1749: real time      4.2069
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1489: real time      0.1495
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.3916: real time      4.4252

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1314345E-02  (-0.3862205E+00)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8950750 magnetization 

  free energy =  -0.581292976112E+03  energy without entropy=  -0.581274684325E+03


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




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


    POTLOK:  cpu time      0.0703: real time      0.0710
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.5131: real time      0.5153
  RMM-DIIS:  cpu time      1.4629: real time      1.4688
    ORTHCH:  cpu time      0.1105: real time      0.1110
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1499: real time      0.1505
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.3201: real time      2.3298

 eigenvalue-minimisations  :   649
 total energy-change (2. order) : 0.7487177E-03  (-0.1812641E-02)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8889367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8830
  0.8830

  free energy =  -0.581292227395E+03  energy without entropy=  -0.581274271208E+03


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




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


    POTLOK:  cpu time      0.0642: real time      0.0650
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4950: real time      0.4971
  RMM-DIIS:  cpu time      1.3320: real time      1.3372
    ORTHCH:  cpu time      0.1028: real time      0.1033
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1320: real time      0.1326
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1390: real time      2.1481

 eigenvalue-minimisations  :   681
 total energy-change (2. order) :-0.6560669E-02  (-0.1059260E-02)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8922476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0503
  1.9956  0.1050

  free energy =  -0.581298788064E+03  energy without entropy=  -0.581281914383E+03


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




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


    POTLOK:  cpu time      0.0623: real time      0.0630
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.4382: real time      0.4400
  RMM-DIIS:  cpu time      1.2467: real time      1.2517
    ORTHCH:  cpu time      0.1284: real time      0.1289
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1207: real time      0.1212
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0083: real time      2.0169

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.3238331E-02  (-0.7010440E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8949405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.0564  0.1674  0.0839

  free energy =  -0.581295549733E+03  energy without entropy=  -0.581278839992E+03


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




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


    POTLOK:  cpu time      0.0575: real time      0.0616
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4438: real time      0.4456
  RMM-DIIS:  cpu time      1.2815: real time      1.2866
    ORTHCH:  cpu time      0.1197: real time      0.1201
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1256: real time      0.1261
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0411: real time      2.0532

 eigenvalue-minimisations  :   661
 total energy-change (2. order) : 0.2509304E-02  (-0.1843477E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9288920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  2.0751  0.3020  0.1202  0.0670

  free energy =  -0.581293040429E+03  energy without entropy=  -0.581274723617E+03


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




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


    POTLOK:  cpu time      0.0620: real time      0.0627
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4920: real time      0.4940
  RMM-DIIS:  cpu time      1.3418: real time      1.3471
    ORTHCH:  cpu time      0.1227: real time      0.1232
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1356: real time      0.1361
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1670: real time      2.1760

 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.1115239E-02  (-0.1004793E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8838722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6228
  1.9785  0.7880  0.1802  0.1085  0.0587

  free energy =  -0.581291925190E+03  energy without entropy=  -0.581274082707E+03


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




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


    POTLOK:  cpu time      0.0574: real time      0.0627
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4636: real time      0.4655
  RMM-DIIS:  cpu time      1.4186: real time      1.4238
    ORTHCH:  cpu time      0.1134: real time      0.1139
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1477: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.2142: real time      2.2276

 eigenvalue-minimisations  :   685
 total energy-change (2. order) : 0.2223806E-03  (-0.5329667E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8960731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5743
  1.9121  1.0243  0.2129  0.1321  0.1064  0.0582

  free energy =  -0.581291702809E+03  energy without entropy=  -0.581273325044E+03


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




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


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.5100: real time      0.5121
  RMM-DIIS:  cpu time      1.4931: real time      1.4990
    ORTHCH:  cpu time      0.1179: real time      0.1184
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1468: real time      0.1474
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.3472: real time      2.3570

 eigenvalue-minimisations  :   651
 total energy-change (2. order) : 0.1077357E-03  (-0.1838173E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8886781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  1.7324  1.4288  0.3085  0.1774  0.0587  0.1069  0.1069

  free energy =  -0.581291595074E+03  energy without entropy=  -0.581273410911E+03


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




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


    POTLOK:  cpu time      0.0631: real time      0.0638
    SETDIJ:  cpu time      0.0099: real time      0.0099
    EDDIAG:  cpu time      0.4655: real time      0.4674
  RMM-DIIS:  cpu time      1.2427: real time      1.2477
    ORTHCH:  cpu time      0.1222: real time      0.1227
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0427: real time      2.0513

 eigenvalue-minimisations  :   630
 total energy-change (2. order) : 0.6054825E-04  (-0.1199727E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8911800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5434
  1.6507  1.6507  0.4109  0.2254  0.1544  0.0587  0.0982  0.0982

  free energy =  -0.581291534525E+03  energy without entropy=  -0.581273371215E+03


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




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


    POTLOK:  cpu time      0.0655: real time      0.0660
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.4714: real time      0.4733
  RMM-DIIS:  cpu time      1.1383: real time      1.1424
    ORTHCH:  cpu time      0.1134: real time      0.1138
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1442: real time      0.1448
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.9510: real time      1.9587

 eigenvalue-minimisations  :   557
 total energy-change (2. order) : 0.2480046E-04  (-0.6305239E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8947144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5796
  1.8254  1.8254  0.7451  0.2783  0.1811  0.1109  0.1109  0.0588  0.0808

  free energy =  -0.581291509725E+03  energy without entropy=  -0.581273154967E+03


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




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


    POTLOK:  cpu time      0.0732: real time      0.0742
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.5039: real time      0.5058
  RMM-DIIS:  cpu time      1.1429: real time      1.1471
    ORTHCH:  cpu time      0.1219: real time      0.1224
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8527: real time      1.8603

 eigenvalue-minimisations  :   525
 total energy-change (2. order) : 0.2839712E-05  (-0.5333800E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8947144 magnetization 

  free energy =  -0.581291506885E+03  energy without entropy=  -0.581273323290E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.490   7.638
    2        0.610   0.536   6.494   7.640
    3        0.609   0.539   6.486   7.634
    4        0.609   0.535   6.501   7.645
    5        0.610   0.536   6.492   7.638
    6        0.609   0.539   6.491   7.639
    7        0.603   0.542   6.487   7.632
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.497   7.643
   10        0.610   0.536   6.498   7.644
   11        0.610   0.536   6.494   7.640
   12        0.604   0.537   6.502   7.643
   13        0.603   0.542   6.493   7.638
   14        0.603   0.542   6.494   7.640
   15        0.610   0.536   6.494   7.640
   16        0.609   0.535   6.500   7.644
   17        0.630   0.772   6.567   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.969
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.568   7.972
   23        0.631   0.775   6.561   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.569   7.971
   26        0.632   0.775   6.563   7.969
   27        0.632   0.774   6.564   7.969
   28        0.632   0.774   6.564   7.970
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.561   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.589   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.590   8.045
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.577   8.011
   40        0.644   0.805   6.592   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.589   8.044
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.579   8.012
   46        0.640   0.794   6.579   8.012
   47        0.645   0.809   6.590   8.045
   48        0.644   0.805   6.592   8.041
   49        0.627   0.566   6.545   7.738
   50        0.619   0.560   6.532   7.711
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.546   7.739
   54        0.625   0.556   6.530   7.711
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.544   7.731
   59        0.620   0.560   6.538   7.718
   60        0.619   0.560   6.537   7.716
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.732
   64        0.627   0.562   6.544   7.732
   65        1.224   2.738   0.000   3.962
   66        0.624   0.079   0.000   0.703
   67        0.645   0.088   0.000   0.733
   68        0.623   0.079   0.000   0.702
--------------------------------------------------
tot         43.189  45.859 418.998 508.046
 
    CHARGE:  cpu time      0.1418: real time      0.1424
    FORLOC:  cpu time      0.0168: real time      0.0169
    FORNL :  cpu time      0.5956: real time      0.5980
    STRESS:  cpu time      1.7591: real time      1.7660
    FORCOR:  cpu time      0.0643: real time      0.0646
    FORHAR:  cpu time      0.0280: real time      0.0281
    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  1070.56541  1070.56541  1070.56541
  Ewald   79509.94940 79513.81913************    -0.16723    -0.73470    -0.59296
  Hartree 87042.39287 87042.73535-85487.81301     0.00260    -0.02409    -0.15120
  E(xc)   -2444.64432 -2444.63394 -2435.22951    -0.00198    -0.00371     0.00544
  Local  ************************180095.22696     0.07875     0.43454     0.61081
  n-local   691.74905   691.61532   588.02389     0.00878     0.02491    -0.06564
  augment  2919.12730  2919.09305  2844.88535    -0.00212     0.01838     0.00682
  Kinetic  6136.66722  6135.87185  6074.65302     0.04793    -0.00741     0.09698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.25613   -66.96514   -52.23809    -0.03327    -0.29207    -0.08974
  in kB     -59.96810   -59.70865   -46.57745    -0.02966    -0.26042    -0.08002
  external pressure =      -55.42 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29150689 eV

  energy  without entropy=     -581.27332329  energy(sigma->0) =     -581.28241509
 
 d Force =-0.7230597E-03[-0.281E-01, 0.267E-01]  d Energy =-0.1457422E-03-0.577E-03
 d Force =-0.2583879E-02[-0.256E-01, 0.204E-01]  d Ewald  =-0.1218436E-02-0.137E-02


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


    POTLOK:  cpu time      0.0707: real time      0.0710


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


 Finite differences progress:
  Degree of freedom:   2/ 12
  Displacement:        2/  2
  Total:               4/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0622: real time      0.0699
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.5010: real time      3.8370
     LOOP+:  cpu time     27.7569: real time     32.2430


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




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


    POTLOK:  cpu time      0.0544: real time      0.0552
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time      2.9375: real time      4.0482
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1393: real time      0.1398
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1427: real time      4.2547

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.3855219E-02  (-0.1943800E+00)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8968404 magnetization 

  free energy =  -0.581295364944E+03  energy without entropy=  -0.581276985622E+03


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




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


    POTLOK:  cpu time      0.0698: real time      0.0705
    SETDIJ:  cpu time      0.0131: real time      0.0133
    EDDIAG:  cpu time      0.4563: real time      0.5055
  RMM-DIIS:  cpu time      1.3740: real time      1.3789
    ORTHCH:  cpu time      0.1193: real time      0.1198
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1333: real time      0.1338
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1694: real time      2.2253

 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.8584818E-03  (-0.1302328E-02)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8959092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2759
  0.2759

  free energy =  -0.581296223426E+03  energy without entropy=  -0.581278743447E+03


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




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


    POTLOK:  cpu time      0.0684: real time      0.0690
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.5641: real time      0.5663
  RMM-DIIS:  cpu time      1.3958: real time      1.4029
    ORTHCH:  cpu time      0.1124: real time      0.1129
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1414: real time      0.1420
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.2952: real time      2.3061

 eigenvalue-minimisations  :   662
 total energy-change (2. order) :-0.5965280E-03  (-0.3589915E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9013019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7184
  1.3427  0.0942

  free energy =  -0.581296819954E+03  energy without entropy=  -0.581278982457E+03


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




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


    POTLOK:  cpu time      0.0641: real time      0.0648
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4791: real time      0.4835
  RMM-DIIS:  cpu time      1.4610: real time      1.4664
    ORTHCH:  cpu time      0.1182: real time      0.1187
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1443: real time      0.1449
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2795: real time      2.2912

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.1001800E-02  (-0.4376541E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8990521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  1.8107  0.1724  0.0858

  free energy =  -0.581297821754E+03  energy without entropy=  -0.581279524886E+03


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




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


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0097: real time      0.0098
    EDDIAG:  cpu time      0.5176: real time      0.5197
  RMM-DIIS:  cpu time      1.3428: real time      1.3471
    ORTHCH:  cpu time      0.1154: real time      0.1159
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1349: real time      0.1354
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1862: real time      2.1943

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.1158142E-02  (-0.2398051E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8698867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  1.9147  0.2595  0.1146  0.0774

  free energy =  -0.581296663612E+03  energy without entropy=  -0.581279465903E+03


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




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


    POTLOK:  cpu time      0.0562: real time      0.0602
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4418: real time      0.4447
  RMM-DIIS:  cpu time      1.2645: real time      1.2694
    ORTHCH:  cpu time      0.1091: real time      0.1096
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1301: real time      0.1307
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0146: real time      2.0275

 eigenvalue-minimisations  :   673
 total energy-change (2. order) : 0.9274799E-03  (-0.1010845E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9174089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  1.9531  0.4150  0.1707  0.0931  0.0634

  free energy =  -0.581295736132E+03  energy without entropy=  -0.581276984553E+03


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




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


    POTLOK:  cpu time      0.0687: real time      0.0693
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4643: real time      0.4663
  RMM-DIIS:  cpu time      1.3448: real time      1.3499
    ORTHCH:  cpu time      0.1127: real time      0.1132
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1327: real time      0.1332
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1361: real time      2.1448

 eigenvalue-minimisations  :   697
 total energy-change (2. order) : 0.4676643E-03  (-0.6637253E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8961529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5803
  1.9238  1.0552  0.2219  0.1320  0.0897  0.0591

  free energy =  -0.581295268468E+03  energy without entropy=  -0.581277255766E+03


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




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


    POTLOK:  cpu time      0.0643: real time      0.0677
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.4385: real time      0.4402
  RMM-DIIS:  cpu time      1.2565: real time      1.2609
    ORTHCH:  cpu time      0.1419: real time      0.1424
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1329: real time      0.1334
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.0481: real time      2.0586

 eigenvalue-minimisations  :   697
 total energy-change (2. order) : 0.5359687E-04  (-0.4335729E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8977623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5666
  1.9067  1.3521  0.2495  0.1879  0.1227  0.0890  0.0584

  free energy =  -0.581295214871E+03  energy without entropy=  -0.581276879817E+03


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0681
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4305: real time      0.4322
  RMM-DIIS:  cpu time      1.2114: real time      1.2157
    ORTHCH:  cpu time      0.1024: real time      0.1027
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1290: real time      0.1294
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9533: real time      1.9607

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.1349192E-03  (-0.1455666E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8939473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  1.9860  1.3867  0.3654  0.2385  0.1632  0.1197  0.0890  0.0585

  free energy =  -0.581295079951E+03  energy without entropy=  -0.581276812894E+03


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.4285: real time      0.4302
  RMM-DIIS:  cpu time      1.0888: real time      1.0929
    ORTHCH:  cpu time      0.1183: real time      0.1188
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7114: real time      1.7183

 eigenvalue-minimisations  :   527
 total energy-change (2. order) : 0.7324685E-05  (-0.6346323E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8939473 magnetization 

  free energy =  -0.581295072627E+03  energy without entropy=  -0.581276693218E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.494   7.639
    3        0.609   0.539   6.491   7.639
    4        0.609   0.535   6.499   7.643
    5        0.610   0.536   6.493   7.639
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.493   7.638
    8        0.609   0.535   6.496   7.641
    9        0.610   0.536   6.496   7.642
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.498   7.644
   12        0.604   0.537   6.497   7.637
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.495   7.640
   15        0.610   0.536   6.494   7.640
   16        0.609   0.535   6.494   7.639
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.968
   19        0.631   0.773   6.568   7.972
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.561   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.589   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.589   8.044
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.546   7.739
   50        0.619   0.560   6.534   7.714
   51        0.625   0.556   6.539   7.720
   52        0.627   0.561   6.546   7.733
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.535   7.716
   55        0.627   0.561   6.545   7.734
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.738
   58        0.627   0.561   6.546   7.734
   59        0.620   0.560   6.538   7.717
   60        0.619   0.560   6.534   7.713
   61        0.587   0.640   6.517   7.744
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.732
   64        0.627   0.561   6.545   7.733
   65        1.224   2.748   0.000   3.972
   66        0.635   0.084   0.000   0.720
   67        0.635   0.084   0.000   0.719
   68        0.635   0.084   0.000   0.719
--------------------------------------------------
tot         43.202  45.870 418.995 508.067
 
    CHARGE:  cpu time      0.1285: real time      0.1290
    FORLOC:  cpu time      0.0312: real time      0.0313
    FORNL :  cpu time      0.6086: real time      0.6110
    STRESS:  cpu time      1.8194: real time      1.8266
    FORCOR:  cpu time      0.0706: real time      0.0709
    FORHAR:  cpu time      0.0275: real time      0.0276
    MIXING:  cpu time      0.0024: real time      0.0024
    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  1070.56541  1070.56541  1070.56541
  Ewald   79500.81820 79500.88365************     0.06199     0.07784    -0.66595
  Hartree 87027.83433 87027.83682-85472.78523     0.06343     0.04552    -0.10812
  E(xc)   -2444.66990 -2444.67169 -2435.27740    -0.00066    -0.00199     0.00318
  Local  ************************180069.28842    -0.10885    -0.13911     0.58908
  n-local   691.45426   691.45805   587.64393     0.00666     0.00559    -0.06453
  augment  2919.07673  2919.07052  2844.93018     0.00020     0.00430     0.01487
  Kinetic  6136.26358  6136.17565  6075.46809     0.07212     0.00292     0.11820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.87156   -67.00485   -52.47351     0.09488    -0.00493    -0.11327
  in kB     -59.62520   -59.74405   -46.78736     0.08460    -0.00440    -0.10100
  external pressure =      -55.39 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29507263 eV

  energy  without entropy=     -581.27669322  energy(sigma->0) =     -581.28588292
 
 d Force = 0.3599638E-02[-0.616E-02, 0.134E-01]  d Energy = 0.3565742E-02 0.339E-04
 d Force = 0.1182340E+02[ 0.118E+02, 0.118E+02]  d Ewald  = 0.1182331E+02 0.828E-04


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


    POTLOK:  cpu time      0.0763: real time      0.0767


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


 Finite differences progress:
  Degree of freedom:   3/ 12
  Displacement:        1/  2
  Total:               5/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0636: real time      0.0702
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.8357: real time      3.6869
     LOOP+:  cpu time     25.6373: real time     29.7562


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




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


    POTLOK:  cpu time      0.0614: real time      0.0622
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time      2.7776: real time      3.8831
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1267: real time      0.1271
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      2.9801: real time      4.0869

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1878233E-02  (-0.3905001E+00)
 number of electron     519.9999633 magnetization 
 augmentation part      175.9007818 magnetization 

  free energy =  -0.581296958185E+03  energy without entropy=  -0.581278914253E+03


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




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


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4502: real time      0.4520
  RMM-DIIS:  cpu time      1.2158: real time      1.2204
    ORTHCH:  cpu time      0.1014: real time      0.1018
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1289: real time      0.1294
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9756: real time      1.9836

 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.1018408E-03  (-0.2034972E-02)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8647413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4388
  0.4388

  free energy =  -0.581297060025E+03  energy without entropy=  -0.581277805725E+03


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




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


    POTLOK:  cpu time      0.0571: real time      0.0608
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4471: real time      0.4490
  RMM-DIIS:  cpu time      1.2514: real time      1.2562
    ORTHCH:  cpu time      0.1133: real time      0.1138
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1304: real time      0.1309
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0117: real time      2.0231

 eigenvalue-minimisations  :   657
 total energy-change (2. order) :-0.2370004E-02  (-0.7695944E-03)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8628622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  1.1123  0.1211

  free energy =  -0.581299430029E+03  energy without entropy=  -0.581283954826E+03


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




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


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4597: real time      0.4615
  RMM-DIIS:  cpu time      1.2994: real time      1.3045
    ORTHCH:  cpu time      0.1115: real time      0.1120
       DOS:  cpu time      0.0012: real time      0.0011
    CHARGE:  cpu time      0.1353: real time      0.1359
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0854: real time      2.0942

 eigenvalue-minimisations  :   693
 total energy-change (2. order) :-0.3095093E-02  (-0.5917495E-03)
 number of electron     519.9999633 magnetization 
 augmentation part      175.9991755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5730
  1.4782  0.1644  0.0765

  free energy =  -0.581302525123E+03  energy without entropy=  -0.581284710583E+03


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




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


    POTLOK:  cpu time      0.0686: real time      0.0693
    SETDIJ:  cpu time      0.0097: real time      0.0098
    EDDIAG:  cpu time      0.4500: real time      0.4520
  RMM-DIIS:  cpu time      1.2197: real time      1.2252
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1301: real time      0.1307
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0185: real time      2.0280

 eigenvalue-minimisations  :   683
 total energy-change (2. order) : 0.3930109E-02  (-0.3865069E-03)
 number of electron     519.9999633 magnetization 
 augmentation part      175.9007942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5403
  1.7105  0.2580  0.1334  0.0593

  free energy =  -0.581298595014E+03  energy without entropy=  -0.581280987347E+03


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




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


    POTLOK:  cpu time      0.0660: real time      0.0688
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4460: real time      0.4481
  RMM-DIIS:  cpu time      1.2591: real time      1.2649
    ORTHCH:  cpu time      0.1269: real time      0.1276
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1397: real time      0.1403
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0504: real time      2.0624

 eigenvalue-minimisations  :   685
 total energy-change (2. order) : 0.2375715E-02  (-0.2926494E-03)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8951830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5584
  1.7552  0.6471  0.2114  0.1199  0.0583

  free energy =  -0.581296219299E+03  energy without entropy=  -0.581278148594E+03


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




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


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0101: real time      0.0101
    EDDIAG:  cpu time      0.4512: real time      0.4533
  RMM-DIIS:  cpu time      1.3807: real time      1.3862
    ORTHCH:  cpu time      0.1056: real time      0.1060
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1333: real time      0.1339
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.1540: real time      2.1633

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4766258E-03  (-0.1816073E-03)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8903235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  1.7743  1.2901  0.2383  0.0579  0.1297  0.1003

  free energy =  -0.581296695925E+03  energy without entropy=  -0.581279073953E+03


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




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


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4406: real time      0.4423
  RMM-DIIS:  cpu time      1.3005: real time      1.3056
    ORTHCH:  cpu time      0.1027: real time      0.1031
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1271: real time      0.1276
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0520: real time      2.0604

 eigenvalue-minimisations  :   663
 total energy-change (2. order) : 0.2744441E-03  (-0.9947059E-04)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8804425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5761
  1.8738  1.4341  0.2539  0.1883  0.1304  0.0579  0.0942

  free energy =  -0.581296421481E+03  energy without entropy=  -0.581278050156E+03


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




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


    POTLOK:  cpu time      0.0631: real time      0.0679
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4567: real time      0.4586
  RMM-DIIS:  cpu time      1.2758: real time      1.2808
    ORTHCH:  cpu time      0.1029: real time      0.1033
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1370: real time      0.1375
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0480: real time      2.0607

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.2717439E-03  (-0.5021397E-04)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8652423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5486
  2.0088  1.3832  0.3678  0.2350  0.1397  0.1150  0.0579  0.0811

  free energy =  -0.581296149737E+03  energy without entropy=  -0.581278557592E+03


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




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


    POTLOK:  cpu time      0.0683: real time      0.0692
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4479: real time      0.4500
  RMM-DIIS:  cpu time      1.3738: real time      1.3793
    ORTHCH:  cpu time      0.1162: real time      0.1166
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1411: real time      0.1416
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.1607: real time      2.1701

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.1552653E-03  (-0.2477247E-04)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8915071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5464
  2.1971  1.2915  0.6174  0.2418  0.1896  0.1334  0.1111  0.0579  0.0776

  free energy =  -0.581295994472E+03  energy without entropy=  -0.581277719135E+03


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




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


    POTLOK:  cpu time      0.0688: real time      0.0695
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4958: real time      0.4980
  RMM-DIIS:  cpu time      1.2395: real time      1.2443
    ORTHCH:  cpu time      0.1341: real time      0.1347
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1343: real time      0.1348
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.0865: real time      2.0953

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.1123082E-03  (-0.1344276E-04)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8905677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5471
  2.3364  1.0313  1.0313  0.2728  0.2574  0.1725  0.0579  0.1297  0.1065  0.0752

  free energy =  -0.581295882163E+03  energy without entropy=  -0.581277732392E+03


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




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


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.4462: real time      0.4479
  RMM-DIIS:  cpu time      1.1340: real time      1.1381
    ORTHCH:  cpu time      0.1014: real time      0.1018
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1359: real time      0.1364
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.8971: real time      1.9046

 eigenvalue-minimisations  :   557
 total energy-change (2. order) : 0.3007806E-04  (-0.6477799E-05)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8871300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5291
  2.3737  1.0726  1.0726  0.3808  0.2517  0.1765  0.0579  0.1337  0.1213  0.1042
  0.0747

  free energy =  -0.581295852085E+03  energy without entropy=  -0.581277744603E+03


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4696: real time      0.4714
  RMM-DIIS:  cpu time      0.8506: real time      0.8540
    ORTHCH:  cpu time      0.1084: real time      0.1090
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1365: real time      0.1371
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.6418: real time      1.6489

 eigenvalue-minimisations  :   389
 total energy-change (2. order) : 0.2903611E-04  (-0.2426921E-05)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8898557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5216
  2.4013  1.1286  1.1286  0.4564  0.2770  0.2200  0.1749  0.1312  0.0579  0.1099
  0.0993  0.0744

  free energy =  -0.581295823049E+03  energy without entropy=  -0.581277612742E+03


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0616
    SETDIJ:  cpu time      0.0095: real time      0.0096
    EDDIAG:  cpu time      0.4682: real time      0.4705
  RMM-DIIS:  cpu time      0.7900: real time      0.7938
    ORTHCH:  cpu time      0.1276: real time      0.1286
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4578: real time      1.4655

 eigenvalue-minimisations  :   353
 total energy-change (2. order) : 0.6849332E-05  (-0.1305394E-05)
 number of electron     519.9999633 magnetization 
 augmentation part      175.8898557 magnetization 

  free energy =  -0.581295816200E+03  energy without entropy=  -0.581277606910E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.494   7.640
    3        0.609   0.539   6.488   7.636
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.494   7.640
    6        0.609   0.539   6.490   7.639
    7        0.603   0.542   6.490   7.635
    8        0.609   0.535   6.499   7.643
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.496   7.642
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.494   7.639
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.561   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.561   7.968
   24        0.631   0.773   6.567   7.972
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.561   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.589   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.592   8.042
   37        0.646   0.809   6.590   8.044
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.592   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.023
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.645   0.805   6.592   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.535   7.714
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.533   7.714
   55        0.627   0.562   6.545   7.734
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.544   7.732
   59        0.620   0.560   6.538   7.717
   60        0.620   0.560   6.537   7.717
   61        0.589   0.648   6.523   7.761
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.732
   64        0.627   0.561   6.545   7.733
   65        1.224   2.728   0.000   3.952
   66        0.626   0.080   0.000   0.705
   67        0.626   0.080   0.000   0.705
   68        0.626   0.080   0.000   0.705
--------------------------------------------------
tot         43.176  45.848 418.999 508.024
 
    CHARGE:  cpu time      0.1380: real time      0.1387
    FORLOC:  cpu time      0.0336: real time      0.0338
    FORNL :  cpu time      0.5961: real time      0.5990
    STRESS:  cpu time      1.7742: real time      1.7827
    FORCOR:  cpu time      0.0713: real time      0.0717
    FORHAR:  cpu time      0.0276: real time      0.0277
    MIXING:  cpu time      0.0027: real time      0.0027
    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  1070.56541  1070.56541  1070.56541
  Ewald   79522.90021 79522.97609************     0.10192     0.07815    -0.56516
  Hartree 87054.19571 87054.18469-85499.78855     0.03615     0.02114    -0.14003
  E(xc)   -2444.61222 -2444.61186 -2435.19033    -0.00113    -0.00156     0.00567
  Local  ************************180118.02622    -0.13578    -0.10729     0.57854
  n-local   691.91995   691.91229   588.43060     0.00289     0.00165    -0.06476
  augment  2919.11711  2919.10448  2844.79513    -0.00467     0.00376     0.00515
  Kinetic  6136.37203  6136.23528  6073.78456    -0.00330     0.00085     0.08992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.25749   -67.43727   -52.18899    -0.00392    -0.00331    -0.09067
  in kB     -59.96932   -60.12962   -46.53367    -0.00349    -0.00295    -0.08084
  external pressure =      -55.54 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29581620 eV

  energy  without entropy=     -581.27760691  energy(sigma->0) =     -581.28671155
 
 d Force = 0.4350052E-03[-0.113E-01, 0.122E-01]  d Energy = 0.7435730E-03-0.309E-03
 d Force =-0.2367053E+02[-0.237E+02,-0.236E+02]  d Ewald  =-0.2366926E+02-0.127E-02


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


    POTLOK:  cpu time      0.0642: real time      0.0645


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


 Finite differences progress:
  Degree of freedom:   3/ 12
  Displacement:        2/  2
  Total:               6/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0622: real time      0.0712
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.4233: real time      3.7415
     LOOP+:  cpu time     31.8484: real time     36.4224


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




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


    POTLOK:  cpu time      0.0614: real time      0.0622
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time      2.7204: real time      3.8317
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1332: real time      0.1336
    MIXING:  cpu time      0.0050: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      2.9307: real time      4.0433

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.8225659E-05  (-0.1145777E+00)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8927965 magnetization 

  free energy =  -0.581295831275E+03  energy without entropy=  -0.581277512928E+03


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




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


    POTLOK:  cpu time      0.0702: real time      0.0710
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.5156: real time      0.5177
  RMM-DIIS:  cpu time      1.2131: real time      1.2175
    ORTHCH:  cpu time      0.0995: real time      0.0999
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1307
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0414: real time      2.0497

 eigenvalue-minimisations  :   661
 total energy-change (2. order) : 0.4889457E-03  (-0.9429331E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8960974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4360
  0.4360

  free energy =  -0.581295342329E+03  energy without entropy=  -0.581277715279E+03


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




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


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4413: real time      0.4430
  RMM-DIIS:  cpu time      1.2143: real time      1.2190
    ORTHCH:  cpu time      0.1090: real time      0.1094
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1402: real time      0.1407
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9828: real time      1.9910

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.2912394E-02  (-0.4048648E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9330418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  1.1839  0.0779

  free energy =  -0.581298254723E+03  energy without entropy=  -0.581279630141E+03


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




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


    POTLOK:  cpu time      0.0683: real time      0.0692
    SETDIJ:  cpu time      0.0099: real time      0.0100
    EDDIAG:  cpu time      0.4466: real time      0.4485
  RMM-DIIS:  cpu time      1.2966: real time      1.3018
    ORTHCH:  cpu time      0.1074: real time      0.1079
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1330: real time      0.1336
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0653: real time      2.0745

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.3371533E-04  (-0.4204136E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8446962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  1.4709  0.1399  0.0622

  free energy =  -0.581298221008E+03  energy without entropy=  -0.581280623668E+03


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




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


    POTLOK:  cpu time      0.0684: real time      0.0694
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4534: real time      0.4557
  RMM-DIIS:  cpu time      1.2670: real time      1.2732
    ORTHCH:  cpu time      0.1105: real time      0.1110
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1410: real time      0.1416
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.0536: real time      2.0642

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.2704455E-02  (-0.2275848E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8891628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4892
  1.5205  0.2747  0.0595  0.1021

  free energy =  -0.581295516552E+03  energy without entropy=  -0.581277036174E+03


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




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


    POTLOK:  cpu time      0.0565: real time      0.0616
    SETDIJ:  cpu time      0.0100: real time      0.0101
    EDDIAG:  cpu time      0.4365: real time      0.4387
  RMM-DIIS:  cpu time      1.2167: real time      1.2222
    ORTHCH:  cpu time      0.1091: real time      0.1097
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1426: real time      0.1432
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9747: real time      1.9886

 eigenvalue-minimisations  :   675
 total energy-change (2. order) : 0.4943392E-03  (-0.1013109E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8930149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5045
  1.4757  0.7065  0.1894  0.0595  0.0912

  free energy =  -0.581295022213E+03  energy without entropy=  -0.581277131909E+03


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




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


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.4489: real time      0.4506
  RMM-DIIS:  cpu time      1.2975: real time      1.3016
    ORTHCH:  cpu time      0.1030: real time      0.1033
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1255: real time      0.1259
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0505: real time      2.0579

 eigenvalue-minimisations  :   705
 total energy-change (2. order) :-0.4379489E-04  (-0.7443115E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8962677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  1.5570  1.5570  0.2252  0.1305  0.0593  0.0864

  free energy =  -0.581295066008E+03  energy without entropy=  -0.581276566263E+03


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




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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4501: real time      0.4518
  RMM-DIIS:  cpu time      1.2812: real time      1.2860
    ORTHCH:  cpu time      0.1017: real time      0.1021
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1318: real time      0.1322
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0372: real time      2.0452

 eigenvalue-minimisations  :   692
 total energy-change (2. order) : 0.6307909E-04  (-0.6923811E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8997098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  1.6967  1.6967  0.2809  0.1989  0.1174  0.0593  0.0834

  free energy =  -0.581295002929E+03  energy without entropy=  -0.581277297415E+03


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




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


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4353: real time      0.4370
  RMM-DIIS:  cpu time      1.2780: real time      1.2824
    ORTHCH:  cpu time      0.1073: real time      0.1077
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1310: real time      0.1315
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0307: real time      2.0383

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.1565499E-03  (-0.2915590E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9119093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5769
  2.0563  1.5017  0.4239  0.2328  0.1463  0.0593  0.1119  0.0832

  free energy =  -0.581294846379E+03  energy without entropy=  -0.581276229844E+03


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




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


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4392: real time      0.4891
  RMM-DIIS:  cpu time      1.2386: real time      1.2426
    ORTHCH:  cpu time      0.1326: real time      0.1330
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1364: real time      0.1368
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0274: real time      2.0830

 eigenvalue-minimisations  :   651
 total energy-change (2. order) : 0.7101976E-04  (-0.1291073E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8872132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  2.2675  1.2506  0.6353  0.2513  0.1964  0.1329  0.0593  0.1047  0.0827

  free energy =  -0.581294775359E+03  energy without entropy=  -0.581276752424E+03


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




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


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4382: real time      0.4408
  RMM-DIIS:  cpu time      1.0601: real time      1.0633
    ORTHCH:  cpu time      0.1167: real time      0.1172
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1380: real time      0.1385
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8319: real time      1.8394

 eigenvalue-minimisations  :   542
 total energy-change (2. order) : 0.3886413E-04  (-0.6282591E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8955262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5211
  2.3189  1.1110  0.7704  0.2726  0.2297  0.1511  0.0593  0.1208  0.0820  0.0956

  free energy =  -0.581294736495E+03  energy without entropy=  -0.581276443912E+03


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




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


    POTLOK:  cpu time      0.0619: real time      0.0627
    SETDIJ:  cpu time      0.0103: real time      0.0104
    EDDIAG:  cpu time      0.4471: real time      0.4488
  RMM-DIIS:  cpu time      0.7676: real time      0.7704
    ORTHCH:  cpu time      0.1147: real time      0.1152
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1413: real time      0.1418
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5468: real time      1.5533

 eigenvalue-minimisations  :   378
 total energy-change (2. order) : 0.1247712E-04  (-0.2581628E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8962052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5085
  2.3568  0.9873  0.9873  0.3650  0.2594  0.1790  0.1328  0.0593  0.1062  0.0836
  0.0765

  free energy =  -0.581294724018E+03  energy without entropy=  -0.581276424867E+03


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0103: real time      0.0103
    EDDIAG:  cpu time      0.4449: real time      0.4468
  RMM-DIIS:  cpu time      0.7040: real time      0.7071
    ORTHCH:  cpu time      0.1276: real time      0.1282
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3493: real time      1.3556

 eigenvalue-minimisations  :   348
 total energy-change (2. order) : 0.8597563E-05  (-0.1637728E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8962052 magnetization 

  free energy =  -0.581294715421E+03  energy without entropy=  -0.581276437846E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.491   7.639
    2        0.610   0.536   6.494   7.640
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.491   7.636
    8        0.609   0.535   6.499   7.643
    9        0.610   0.536   6.495   7.640
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.494   7.640
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.494   7.639
   14        0.603   0.542   6.491   7.636
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.499   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.568   7.972
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.562   7.968
   24        0.631   0.773   6.568   7.972
   25        0.630   0.772   6.568   7.970
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.969
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.045
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.023
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.045
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.738
   50        0.620   0.560   6.535   7.715
   51        0.625   0.556   6.534   7.715
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.533   7.715
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.733
   59        0.620   0.560   6.535   7.715
   60        0.620   0.560   6.538   7.718
   61        0.588   0.644   6.520   7.751
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.733
   65        1.225   2.746   0.000   3.971
   66        0.644   0.087   0.000   0.731
   67        0.630   0.082   0.000   0.712
   68        0.631   0.082   0.000   0.712
--------------------------------------------------
tot         43.204  45.872 418.997 508.073
 
    CHARGE:  cpu time      0.1374: real time      0.1380
    FORLOC:  cpu time      0.0169: real time      0.0170
    FORNL :  cpu time      0.5858: real time      0.5884
    STRESS:  cpu time      1.5991: real time      1.6060
    FORCOR:  cpu time      0.0608: real time      0.0611
    FORHAR:  cpu time      0.0267: real time      0.0268
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.88680 79512.49368************    -0.38256     0.49557    -1.01994
  Hartree 87041.64426 87041.95050-85486.52723     0.02595     0.05647    -0.13166
  E(xc)   -2444.69197 -2444.68290 -2435.28359     0.00027     0.00073     0.00599
  Local  ************************180093.49379     0.12787    -0.40198     0.82675
  n-local   691.53577   691.56663   587.92536     0.02619    -0.01642    -0.04072
  augment  2919.09657  2919.07417  2844.87165    -0.01235    -0.00302     0.00580
  Kinetic  6136.75824  6136.34192  6074.84351    -0.05136    -0.06820     0.10558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.68275   -67.13289   -52.29539    -0.26600     0.06315    -0.24820
  in kB     -59.45686   -59.85821   -46.62854    -0.23718     0.05631    -0.22130
  external pressure =      -55.31 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29471542 eV

  energy  without entropy=     -581.27643785  energy(sigma->0) =     -581.28557663
 
 d Force =-0.1183864E-02[-0.985E-02, 0.748E-02]  d Energy =-0.1100779E-02-0.831E-04
 d Force = 0.1086810E+02[ 0.108E+02, 0.109E+02]  d Ewald  = 0.1086806E+02 0.406E-04


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


    POTLOK:  cpu time      0.0724: real time      0.0727


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


 Finite differences progress:
  Degree of freedom:   4/ 12
  Displacement:        1/  2
  Total:               7/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0582: real time      0.0846
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.7487: real time      3.6575
     LOOP+:  cpu time     29.2721: real time     33.4816


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0623: real time      0.0630
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time      2.9319: real time      4.4785
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1305: real time      0.1310
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1364: real time      4.6843

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1824712E-02  (-0.3429128E-01)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8838478 magnetization 

  free energy =  -0.581296548731E+03  energy without entropy=  -0.581278378825E+03


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0732
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.4408: real time      0.4426
  RMM-DIIS:  cpu time      1.2443: real time      1.2493
    ORTHCH:  cpu time      0.1104: real time      0.1127
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1243: real time      0.1249
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0111: real time      2.0214

 eigenvalue-minimisations  :   661
 total energy-change (2. order) : 0.8724950E-03  (-0.5307486E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9088896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332

  free energy =  -0.581295676236E+03  energy without entropy=  -0.581277190367E+03


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




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


    POTLOK:  cpu time      0.0624: real time      0.0635
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.4916: real time      0.4936
  RMM-DIIS:  cpu time      1.2392: real time      1.2450
    ORTHCH:  cpu time      0.1053: real time      0.1058
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1294: real time      0.1300
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0423: real time      2.0523

 eigenvalue-minimisations  :   679
 total energy-change (2. order) :-0.4695176E-02  (-0.4940451E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8414678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  1.4782  0.0868

  free energy =  -0.581300371411E+03  energy without entropy=  -0.581284614685E+03


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




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


    POTLOK:  cpu time      0.0627: real time      0.0686
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4572: real time      0.4594
  RMM-DIIS:  cpu time      1.3504: real time      1.3566
    ORTHCH:  cpu time      0.1129: real time      0.1134
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1374: real time      0.1380
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1331: real time      2.1485

 eigenvalue-minimisations  :   701
 total energy-change (2. order) : 0.7303297E-03  (-0.4059370E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8892745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  1.6336  0.1380  0.0599

  free energy =  -0.581299641082E+03  energy without entropy=  -0.581281111426E+03


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




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


    POTLOK:  cpu time      0.0682: real time      0.0689
    SETDIJ:  cpu time      0.0097: real time      0.0097
    EDDIAG:  cpu time      0.4435: real time      0.4455
  RMM-DIIS:  cpu time      1.2617: real time      1.2670
    ORTHCH:  cpu time      0.1266: real time      0.1272
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1295: real time      0.1300
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0428: real time      2.0518

 eigenvalue-minimisations  :   675
 total energy-change (2. order) : 0.3892716E-02  (-0.1898215E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8706162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5213
  1.6484  0.2608  0.1166  0.0596

  free energy =  -0.581295748366E+03  energy without entropy=  -0.581278009234E+03


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4519: real time      0.4540
  RMM-DIIS:  cpu time      1.2395: real time      1.2450
    ORTHCH:  cpu time      0.1017: real time      0.1021
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1312: real time      0.1318
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9975: real time      2.0068

 eigenvalue-minimisations  :   679
 total energy-change (2. order) : 0.2522710E-03  (-0.6751749E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8990018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5338
  1.5986  0.7521  0.1577  0.1015  0.0591

  free energy =  -0.581295496095E+03  energy without entropy=  -0.581276796381E+03


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




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


    POTLOK:  cpu time      0.0899: real time      0.0908
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4660: real time      0.4680
  RMM-DIIS:  cpu time      1.3487: real time      1.3542
    ORTHCH:  cpu time      0.1747: real time      0.1754
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1206: real time      0.1210
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2134: real time      2.2229

 eigenvalue-minimisations  :   702
 total energy-change (2. order) :-0.9680873E-05  (-0.5227383E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8836099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  1.6408  1.6408  0.2252  0.1338  0.0590  0.0935

  free energy =  -0.581295505775E+03  energy without entropy=  -0.581277820993E+03


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




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


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4405: real time      0.4424
  RMM-DIIS:  cpu time      1.2853: real time      1.2901
    ORTHCH:  cpu time      0.1026: real time      0.1030
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1270: real time      0.1275
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0363: real time      2.0446

 eigenvalue-minimisations  :   705
 total energy-change (2. order) : 0.2322315E-04  (-0.4982301E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9054812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  2.0393  1.5664  0.3490  0.1791  0.0591  0.1270  0.0915

  free energy =  -0.581295482552E+03  energy without entropy=  -0.581276908600E+03


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




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


    POTLOK:  cpu time      0.0553: real time      0.0596
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.4352: real time      0.4369
  RMM-DIIS:  cpu time      1.2063: real time      1.2108
    ORTHCH:  cpu time      0.0982: real time      0.0986
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1229: real time      0.1233
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9308: real time      1.9423

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.5569745E-04  (-0.2270005E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8926019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  2.2518  1.3787  0.4606  0.2192  0.0591  0.1467  0.1225  0.0913

  free energy =  -0.581295426855E+03  energy without entropy=  -0.581277393913E+03


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4347: real time      0.4365
  RMM-DIIS:  cpu time      1.1462: real time      1.1507
    ORTHCH:  cpu time      0.1206: real time      0.1210
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1245: real time      0.1250
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8974: real time      1.9054

 eigenvalue-minimisations  :   620
 total energy-change (2. order) : 0.4026706E-04  (-0.9841972E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8896346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5609
  2.3511  1.0511  0.7920  0.2870  0.1780  0.0591  0.1343  0.1058  0.0899

  free energy =  -0.581295386588E+03  energy without entropy=  -0.581277026269E+03


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4630: real time      0.4649
  RMM-DIIS:  cpu time      0.9489: real time      0.9526
    ORTHCH:  cpu time      0.1124: real time      0.1129
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1461: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.7439: real time      1.7511

 eigenvalue-minimisations  :   466
 total energy-change (2. order) : 0.2351788E-04  (-0.5607999E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8905796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5329
  2.3645  0.9748  0.9748  0.3019  0.1959  0.0591  0.1492  0.1268  0.0944  0.0876

  free energy =  -0.581295363070E+03  energy without entropy=  -0.581277157070E+03


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4517: real time      0.4535
  RMM-DIIS:  cpu time      0.7788: real time      0.7820
    ORTHCH:  cpu time      0.1325: real time      0.1331
       DOS:  cpu time      0.0016: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4405: real time      1.4471

 eigenvalue-minimisations  :   348
 total energy-change (2. order) : 0.7349532E-05  (-0.1845864E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8905796 magnetization 

  free energy =  -0.581295355720E+03  energy without entropy=  -0.581277130106E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.491   7.639
    4        0.609   0.535   6.499   7.643
    5        0.610   0.536   6.496   7.641
    6        0.609   0.539   6.487   7.635
    7        0.603   0.542   6.495   7.640
    8        0.609   0.535   6.498   7.643
    9        0.610   0.536   6.494   7.640
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.501   7.642
   13        0.603   0.542   6.493   7.638
   14        0.603   0.542   6.490   7.635
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.561   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.592   8.041
   37        0.646   0.809   6.590   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.592   8.042
   41        0.645   0.809   6.589   8.044
   42        0.645   0.809   6.589   8.044
   43        0.645   0.809   6.589   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.589   8.044
   48        0.645   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.538   7.717
   51        0.625   0.556   6.533   7.714
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.535   7.717
   55        0.627   0.562   6.545   7.733
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.544   7.732
   59        0.620   0.560   6.534   7.714
   60        0.619   0.560   6.536   7.716
   61        0.588   0.644   6.521   7.753
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.732
   64        0.627   0.561   6.545   7.733
   65        1.222   2.731   0.000   3.953
   66        0.618   0.077   0.000   0.695
   67        0.631   0.082   0.000   0.712
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.175  45.848 418.995 508.018
 
    CHARGE:  cpu time      0.1332: real time      0.1338
    FORLOC:  cpu time      0.0318: real time      0.0320
    FORNL :  cpu time      0.5747: real time      0.5772
    STRESS:  cpu time      1.7416: real time      1.7506
    FORCOR:  cpu time      0.0686: real time      0.0689
    FORHAR:  cpu time      0.0271: real time      0.0274
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.78762 79511.36229************     0.54255    -0.32248    -0.21663
  Hartree 87039.71784 87039.47479-85485.41468     0.00612    -0.01037    -0.12985
  E(xc)   -2444.59343 -2444.60340 -2435.18893    -0.00099    -0.00117     0.00605
  Local  ************************180093.08991    -0.34547     0.20813     0.38870
  n-local   691.84005   691.81366   588.16311    -0.02859     0.02313    -0.08314
  augment  2919.06889  2919.09555  2844.84145    -0.00812    -0.00182     0.00058
  Kinetic  6135.72653  6136.14755  6074.41658    -0.04690     0.05193     0.08100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.65170   -67.16851   -52.43194     0.11859    -0.05266     0.04672
  in kB     -60.32081   -59.88998   -46.75030     0.10574    -0.04695     0.04166
  external pressure =      -55.65 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29535572 eV

  energy  without entropy=     -581.27713011  energy(sigma->0) =     -581.28624291
 
 d Force = 0.9343226E-03[-0.125E-01, 0.144E-01]  d Energy = 0.6402998E-03 0.294E-03
 d Force = 0.1951206E+01[ 0.192E+01, 0.199E+01]  d Ewald  = 0.1951039E+01 0.167E-03


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


    POTLOK:  cpu time      0.0644: real time      0.0651


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


 Finite differences progress:
  Degree of freedom:   4/ 12
  Displacement:        2/  2
  Total:               8/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0629: real time      0.0707
    FEWALD:  cpu time      0.0019: real time      0.0020
    ORTHCH:  cpu time      0.4225: real time      3.8770
     LOOP+:  cpu time     27.7921: real time     32.9266


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0534: real time      0.0540
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time      3.2313: real time      5.2338
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1523: real time      0.1530
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.4482: real time      5.4520

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1717071E-02  (-0.1511771E-01)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8929135 magnetization 

  free energy =  -0.581297080141E+03  energy without entropy=  -0.581278816441E+03


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0623
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.4380: real time      0.4398
  RMM-DIIS:  cpu time      1.2355: real time      1.2406
    ORTHCH:  cpu time      0.1054: real time      0.1059
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9926: real time      2.0045

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.2131135E-03  (-0.9158594E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8897010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2627
  0.2627

  free energy =  -0.581297293254E+03  energy without entropy=  -0.581279260299E+03


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




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


    POTLOK:  cpu time      0.0685: real time      0.0693
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4559: real time      0.4580
  RMM-DIIS:  cpu time      1.2973: real time      1.3026
    ORTHCH:  cpu time      0.1091: real time      0.1095
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1420: real time      0.1425
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0861: real time      2.0953

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.1687856E-03  (-0.5192033E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8979267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8854
  1.6823  0.0886

  free energy =  -0.581297462040E+03  energy without entropy=  -0.581279236506E+03


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




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


    POTLOK:  cpu time      0.0670: real time      0.0711
    SETDIJ:  cpu time      0.0105: real time      0.0105
    EDDIAG:  cpu time      0.4710: real time      0.4731
  RMM-DIIS:  cpu time      1.4873: real time      1.4939
    ORTHCH:  cpu time      0.1077: real time      0.1082
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1366: real time      0.1372
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2833: real time      2.2972

 eigenvalue-minimisations  :   749
 total energy-change (2. order) :-0.5225865E-03  (-0.8887239E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8783624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  1.9360  0.1261  0.0767

  free energy =  -0.581297984626E+03  energy without entropy=  -0.581280059137E+03


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




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


    POTLOK:  cpu time      0.0655: real time      0.0695
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.4565: real time      0.4586
  RMM-DIIS:  cpu time      1.3021: real time      1.3072
    ORTHCH:  cpu time      0.1016: real time      0.1020
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.1288: real time      0.1293
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0687: real time      2.0808

 eigenvalue-minimisations  :   675
 total energy-change (2. order) : 0.5739148E-03  (-0.3780240E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8983808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  2.0385  0.1953  0.0967  0.0613

  free energy =  -0.581297410712E+03  energy without entropy=  -0.581278920778E+03


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0681
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4406: real time      0.4423
  RMM-DIIS:  cpu time      1.2400: real time      1.2442
    ORTHCH:  cpu time      0.1065: real time      0.1069
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1240: real time      0.1243
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9933: real time      2.0007

 eigenvalue-minimisations  :   673
 total energy-change (2. order) : 0.2464631E-03  (-0.2211590E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8878179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5690
  2.0871  0.4536  0.1523  0.0940  0.0581

  free energy =  -0.581297164249E+03  energy without entropy=  -0.581279053351E+03


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




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


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4468: real time      0.5240
  RMM-DIIS:  cpu time      1.2585: real time      1.2624
    ORTHCH:  cpu time      0.1016: real time      0.1019
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8841: real time      1.9663

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.9008450E-05  (-0.9897417E-05)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8878179 magnetization 

  free energy =  -0.581297155240E+03  energy without entropy=  -0.581278759706E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.490   7.638
    2        0.610   0.536   6.496   7.641
    3        0.609   0.539   6.491   7.639
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.495   7.640
    8        0.609   0.535   6.496   7.640
    9        0.610   0.536   6.496   7.642
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.497   7.643
   12        0.604   0.537   6.499   7.640
   13        0.603   0.542   6.494   7.639
   14        0.603   0.542   6.494   7.639
   15        0.610   0.536   6.495   7.640
   16        0.609   0.535   6.496   7.640
   17        0.630   0.772   6.567   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.561   7.968
   21        0.630   0.772   6.567   7.969
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.567   7.969
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.968
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.561   7.968
   31        0.632   0.775   6.561   7.968
   32        0.631   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.031
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.589   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.589   8.044
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.589   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.577   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.589   8.044
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.738
   50        0.619   0.560   6.537   7.716
   51        0.625   0.556   6.537   7.718
   52        0.627   0.561   6.547   7.734
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.536   7.717
   55        0.627   0.561   6.546   7.734
   56        0.625   0.556   6.537   7.718
   57        0.627   0.566   6.545   7.738
   58        0.627   0.561   6.547   7.735
   59        0.620   0.560   6.536   7.716
   60        0.619   0.560   6.536   7.716
   61        0.588   0.644   6.519   7.751
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.731
   64        0.627   0.561   6.545   7.733
   65        1.223   2.734   0.000   3.957
   66        0.624   0.079   0.000   0.703
   67        0.630   0.082   0.000   0.712
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot         43.180  45.849 419.006 508.035
 
    CHARGE:  cpu time      0.1335: real time      0.1339
    FORLOC:  cpu time      0.0169: real time      0.0170
    FORNL :  cpu time      0.5615: real time      0.5633
    STRESS:  cpu time      1.6937: real time      1.6993
    FORCOR:  cpu time      0.0620: real time      0.0622
    FORHAR:  cpu time      0.0277: real time      0.0278
    MIXING:  cpu time      0.0018: real time      0.0018
    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  1070.56541  1070.56541  1070.56541
  Ewald   79510.87082 79512.56757************    -0.31113     0.23413    -0.20662
  Hartree 87041.03812 87041.36911-85486.77425    -0.12310     0.12784    -0.05273
  E(xc)   -2444.62592 -2444.61954 -2435.17662    -0.00489     0.00064     0.00573
  Local  ************************180094.86707     0.42605    -0.36226     0.24071
  n-local   691.68906   691.67135   587.89561    -0.01043     0.00425    -0.07932
  augment  2919.22516  2919.21631  2844.88703     0.00123    -0.00066     0.00597
  Kinetic  6136.51354  6136.10649  6074.42856     0.19888    -0.07407     0.04030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.12466   -67.15426   -52.04881     0.17660    -0.07014    -0.04596
  in kB     -59.85088   -59.87727   -46.40868     0.15746    -0.06254    -0.04098
  external pressure =      -55.38 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29715524 eV

  energy  without entropy=     -581.27875971  energy(sigma->0) =     -581.28795747
 
 d Force = 0.1778865E-02[-0.200E-04, 0.358E-02]  d Energy = 0.1799520E-02-0.207E-04
 d Force =-0.4515132E+00[-0.440E+00,-0.463E+00]  d Ewald  =-0.4516219E+00 0.109E-03


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


    POTLOK:  cpu time      0.0633: real time      0.0635


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


 Finite differences progress:
  Degree of freedom:   5/ 12
  Displacement:        1/  2
  Total:               9/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0778: real time      0.0844
    FEWALD:  cpu time      0.0025: real time      0.0025
    ORTHCH:  cpu time      1.2981: real time      4.0768
     LOOP+:  cpu time     19.7289: real time     24.6699


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0565: real time      0.0572
    SETDIJ:  cpu time      0.0100: real time      0.0099
     EDDAV:  cpu time      2.8181: real time      3.9064
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1341: real time      0.1346
    MIXING:  cpu time      0.0051: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.0248: real time      4.1143

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.7030260E-04  (-0.3133802E-01)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8941584 magnetization 

  free energy =  -0.581297093946E+03  energy without entropy=  -0.581278996982E+03


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.4821: real time      0.4841
  RMM-DIIS:  cpu time      1.2675: real time      1.2725
    ORTHCH:  cpu time      0.1384: real time      0.1663
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1303: real time      0.1308
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1016: real time      2.1377

 eigenvalue-minimisations  :   659
 total energy-change (2. order) :-0.7534532E-03  (-0.3177555E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9147800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2192
  0.2192

  free energy =  -0.581297847399E+03  energy without entropy=  -0.581278614546E+03


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




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


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4508: real time      0.4526
  RMM-DIIS:  cpu time      1.2541: real time      1.2587
    ORTHCH:  cpu time      0.1890: real time      0.1897
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1285: real time      0.1290
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0951: real time      2.1034

 eigenvalue-minimisations  :   651
 total energy-change (2. order) : 0.2206371E-03  (-0.1782141E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8733069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7099
  1.3172  0.1027

  free energy =  -0.581297626762E+03  energy without entropy=  -0.581280740652E+03


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




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


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4466: real time      0.4484
  RMM-DIIS:  cpu time      1.3213: real time      1.3265
    ORTHCH:  cpu time      0.1032: real time      0.1037
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1292
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0792: real time      2.0879

 eigenvalue-minimisations  :   719
 total energy-change (2. order) :-0.1186310E-02  (-0.2202846E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9249990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  1.6608  0.1329  0.0920

  free energy =  -0.581298813072E+03  energy without entropy=  -0.581280186569E+03


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




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


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4449: real time      0.4896
  RMM-DIIS:  cpu time      1.2053: real time      1.2093
    ORTHCH:  cpu time      0.1013: real time      0.1017
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1249: real time      0.1254
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9581: real time      2.0084

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.8407624E-03  (-0.1014495E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8857308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5584
  1.8395  0.2256  0.1082  0.0603

  free energy =  -0.581297972310E+03  energy without entropy=  -0.581280197935E+03


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4416: real time      0.4432
  RMM-DIIS:  cpu time      1.3138: real time      1.3193
    ORTHCH:  cpu time      0.1337: real time      0.1343
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1357: real time      0.1363
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1054: real time      2.1145

 eigenvalue-minimisations  :   671
 total energy-change (2. order) : 0.8703965E-03  (-0.6840829E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9025323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5346
  1.9374  0.3969  0.1749  0.1060  0.0577

  free energy =  -0.581297101913E+03  energy without entropy=  -0.581278761372E+03


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




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


    POTLOK:  cpu time      0.0573: real time      0.0619
    SETDIJ:  cpu time      0.0100: real time      0.0100
    EDDIAG:  cpu time      0.4884: real time      0.4904
  RMM-DIIS:  cpu time      1.3225: real time      1.3276
    ORTHCH:  cpu time      0.1082: real time      0.1086
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1422: real time      0.1428
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.1321: real time      2.1449

 eigenvalue-minimisations  :   667
 total energy-change (2. order) : 0.1115801E-03  (-0.3077494E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8918731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  2.0681  0.8278  0.2444  0.1476  0.1062  0.0576

  free energy =  -0.581296990333E+03  energy without entropy=  -0.581278826528E+03


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




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


    POTLOK:  cpu time      0.0688: real time      0.0696
    SETDIJ:  cpu time      0.0097: real time      0.0097
    EDDIAG:  cpu time      0.4825: real time      0.4845
  RMM-DIIS:  cpu time      1.3887: real time      1.3940
    ORTHCH:  cpu time      0.1036: real time      0.1040
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1301: real time      0.1306
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1869: real time      2.1959

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.3513084E-04  (-0.2045544E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8919764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5947
  2.2482  1.1580  0.2851  0.1876  0.0574  0.1065  0.1201

  free energy =  -0.581297025464E+03  energy without entropy=  -0.581278624628E+03


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0680
    SETDIJ:  cpu time      0.0100: real time      0.0100
    EDDIAG:  cpu time      0.4733: real time      0.4751
  RMM-DIIS:  cpu time      1.2027: real time      1.2069
    ORTHCH:  cpu time      0.0976: real time      0.0979
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.1226: real time      0.1231
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9795: real time      1.9871

 eigenvalue-minimisations  :   607
 total energy-change (2. order) : 0.4124452E-04  (-0.9783431E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8943816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5684
  2.3268  1.2045  0.3348  0.2464  0.0575  0.1601  0.1057  0.1110

  free energy =  -0.581296984219E+03  energy without entropy=  -0.581278742663E+03


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0605
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4532: real time      0.4551
  RMM-DIIS:  cpu time      0.9584: real time      0.9619
    ORTHCH:  cpu time      0.1219: real time      0.1224
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1327: real time      0.1332
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.7365: real time      1.7462

 eigenvalue-minimisations  :   471
 total energy-change (2. order) : 0.1802413E-04  (-0.4217075E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8962747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5586
  2.4100  1.1956  0.5214  0.2976  0.0575  0.1773  0.1572  0.1064  0.1040

  free energy =  -0.581296966195E+03  energy without entropy=  -0.581278635154E+03


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




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


    POTLOK:  cpu time      0.0677: real time      0.0683
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4506: real time      0.4525
  RMM-DIIS:  cpu time      0.7355: real time      0.7383
    ORTHCH:  cpu time      0.0972: real time      0.0976
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3615: real time      1.3672

 eigenvalue-minimisations  :   350
 total energy-change (2. order) :-0.8964271E-06  (-0.2038491E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8962747 magnetization 

  free energy =  -0.581296967092E+03  energy without entropy=  -0.581278739567E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.488   7.637
    2        0.610   0.536   6.493   7.639
    3        0.609   0.539   6.488   7.636
    4        0.609   0.535   6.499   7.643
    5        0.610   0.536   6.494   7.640
    6        0.609   0.539   6.491   7.639
    7        0.603   0.542   6.489   7.634
    8        0.609   0.535   6.498   7.643
    9        0.610   0.536   6.496   7.642
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.496   7.642
   12        0.604   0.537   6.499   7.640
   13        0.603   0.542   6.491   7.636
   14        0.603   0.542   6.493   7.638
   15        0.610   0.536   6.495   7.640
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.568   7.972
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.969
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.971
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.564   7.970
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.562   7.969
   32        0.632   0.775   6.562   7.969
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.646   0.809   6.590   8.045
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.578   8.012
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.045
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.593   8.023
   45        0.640   0.794   6.578   8.012
   46        0.640   0.794   6.578   8.012
   47        0.645   0.809   6.590   8.045
   48        0.644   0.805   6.592   8.041
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.534   7.713
   51        0.625   0.556   6.536   7.717
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.532   7.713
   55        0.627   0.561   6.545   7.734
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.546   7.739
   58        0.627   0.561   6.544   7.732
   59        0.620   0.560   6.538   7.718
   60        0.620   0.560   6.536   7.715
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.733
   65        1.224   2.742   0.000   3.967
   66        0.637   0.085   0.000   0.722
   67        0.631   0.082   0.000   0.713
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.197  45.867 418.993 508.057
 
    CHARGE:  cpu time      0.1256: real time      0.1261
    FORLOC:  cpu time      0.0398: real time      0.0400
    FORNL :  cpu time      0.5769: real time      0.5791
    STRESS:  cpu time      1.6331: real time      1.6390
    FORCOR:  cpu time      0.0611: real time      0.0613
    FORHAR:  cpu time      0.0275: real time      0.0276
    MIXING:  cpu time      0.0022: real time      0.0022
    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  1070.56541  1070.56541  1070.56541
  Ewald   79512.81963 79511.26341************     0.50898    -0.09346    -1.02418
  Hartree 87042.12674 87041.79745-85486.98738     0.20040    -0.03645    -0.18764
  E(xc)   -2444.65800 -2444.66517 -2435.27639     0.00353    -0.00320     0.00300
  Local  ************************180093.88790    -0.66658     0.11092     0.91573
  n-local   691.64405   691.65825   588.07551     0.02119     0.00382    -0.04914
  augment  2919.03119  2919.02971  2844.86932    -0.00872     0.00470     0.01402
  Kinetic  6136.17916  6136.42148  6074.80269    -0.14108     0.07457     0.16716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.98547   -67.18924   -52.42529    -0.08228     0.06090    -0.16104
  in kB     -59.72677   -59.90846   -46.74436    -0.07337     0.05430    -0.14359
  external pressure =      -55.46 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29696709 eV

  energy  without entropy=     -581.27873957  energy(sigma->0) =     -581.28785333
 
 d Force =-0.1815471E-03[-0.554E-02, 0.517E-02]  d Energy =-0.1881484E-03 0.660E-05
 d Force =-0.1023522E+01[-0.101E+01,-0.104E+01]  d Ewald  =-0.1023915E+01 0.393E-03


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


    POTLOK:  cpu time      0.0627: real time      0.0630


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


 Finite differences progress:
  Degree of freedom:   5/ 12
  Displacement:        2/  2
  Total:              10/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0609: real time      0.0685
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.9515: real time      3.7181
     LOOP+:  cpu time     26.3433: real time     30.3760


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0559: real time      0.0566
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      3.1287: real time      5.1119
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1286: real time      0.1292
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      3.3298: real time      5.3144

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.7796146E-03  (-0.1601788E-01)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8947949 magnetization 

  free energy =  -0.581297745810E+03  energy without entropy=  -0.581279441852E+03


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0696
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4560: real time      0.4579
  RMM-DIIS:  cpu time      1.2450: real time      1.2498
    ORTHCH:  cpu time      0.1013: real time      0.1016
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1315: real time      0.1320
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0151: real time      2.0234

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.2650195E-05  (-0.1584928E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8791178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3842
  0.3842

  free energy =  -0.581297743160E+03  energy without entropy=  -0.581279999619E+03


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




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


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4851: real time      0.4871
  RMM-DIIS:  cpu time      1.2310: real time      1.2354
    ORTHCH:  cpu time      0.1013: real time      0.1017
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1299: real time      0.1304
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0211: real time      2.0291

 eigenvalue-minimisations  :   666
 total energy-change (2. order) :-0.6837111E-03  (-0.1162276E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9112498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  1.4172  0.0895

  free energy =  -0.581298426871E+03  energy without entropy=  -0.581279676237E+03


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




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


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4810: real time      0.4828
  RMM-DIIS:  cpu time      1.3925: real time      1.3980
    ORTHCH:  cpu time      0.1192: real time      0.1197
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1290: real time      0.1295
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2014: real time      2.2103

 eigenvalue-minimisations  :   735
 total energy-change (2. order) :-0.9557882E-03  (-0.1599626E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8787339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  1.6806  0.1223  0.0625

  free energy =  -0.581299382659E+03  energy without entropy=  -0.581281422710E+03


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




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


    POTLOK:  cpu time      0.0680: real time      0.0686
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.4623: real time      0.4642
  RMM-DIIS:  cpu time      1.3036: real time      1.3082
    ORTHCH:  cpu time      0.1176: real time      0.1180
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1305: real time      0.1309
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0953: real time      2.1032

 eigenvalue-minimisations  :   691
 total energy-change (2. order) : 0.1647852E-02  (-0.8370350E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9033166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5402
  1.7502  0.2409  0.1103  0.0595

  free energy =  -0.581297734807E+03  energy without entropy=  -0.581279368198E+03


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4537: real time      0.4554
  RMM-DIIS:  cpu time      1.3563: real time      1.3614
    ORTHCH:  cpu time      0.1330: real time      0.1336
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1356: real time      0.1361
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.1609: real time      2.1696

 eigenvalue-minimisations  :   683
 total energy-change (2. order) : 0.1610961E-03  (-0.3300520E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8918221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5457
  1.7956  0.6159  0.1537  0.1046  0.0588

  free energy =  -0.581297573711E+03  energy without entropy=  -0.581279480586E+03


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




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


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4253: real time      0.4271
  RMM-DIIS:  cpu time      1.2174: real time      1.2222
    ORTHCH:  cpu time      0.1162: real time      0.1166
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1129: real time      0.1133
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9524: real time      1.9605

 eigenvalue-minimisations  :   705
 total energy-change (2. order) :-0.3550736E-04  (-0.1985231E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8962422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  1.9346  1.2901  0.2013  0.0587  0.1224  0.0953

  free energy =  -0.581297609219E+03  energy without entropy=  -0.581279141411E+03


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




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


    POTLOK:  cpu time      0.0699: real time      0.0706
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4061: real time      0.4076
  RMM-DIIS:  cpu time      1.0720: real time      1.0763
    ORTHCH:  cpu time      0.1316: real time      0.1322
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1491: real time      0.1497
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.8420: real time      1.8498

 eigenvalue-minimisations  :   649
 total energy-change (2. order) : 0.1323738E-04  (-0.1510291E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8854600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  2.2028  1.4046  0.2902  0.1751  0.0587  0.1137  0.0890

  free energy =  -0.581297595981E+03  energy without entropy=  -0.581279575821E+03


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4233: real time      0.4251
  RMM-DIIS:  cpu time      0.9653: real time      0.9691
    ORTHCH:  cpu time      0.1188: real time      0.1194
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1146: real time      0.1151
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6935: real time      1.7007

 eigenvalue-minimisations  :   574
 total energy-change (2. order) : 0.2655927E-04  (-0.7747734E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8906043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5946
  2.3709  1.3662  0.4014  0.2126  0.0587  0.1468  0.1124  0.0876

  free energy =  -0.581297569422E+03  energy without entropy=  -0.581279195824E+03


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4122: real time      0.4140
  RMM-DIIS:  cpu time      0.7868: real time      0.7902
    ORTHCH:  cpu time      0.1148: real time      0.1152
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1178: real time      0.1182
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5087: real time      1.5152

 eigenvalue-minimisations  :   427
 total energy-change (2. order) : 0.1527859E-04  (-0.3286933E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8901174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5595
  2.4161  1.2379  0.5686  0.2625  0.1777  0.0587  0.1225  0.1065  0.0853

  free energy =  -0.581297554143E+03  energy without entropy=  -0.581279397429E+03


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0567
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4054: real time      0.4069
  RMM-DIIS:  cpu time      0.6275: real time      0.6298
    ORTHCH:  cpu time      0.1178: real time      0.1183
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1130: real time      0.1135
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3324: real time      1.3379

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1105232E-04  (-0.1267891E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8941190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5260
  2.4262  1.1437  0.6645  0.3063  0.1964  0.1629  0.0587  0.1165  0.1006  0.0838

  free energy =  -0.581297543091E+03  energy without entropy=  -0.581279269462E+03


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




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


    POTLOK:  cpu time      0.0660: real time      0.0665
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.5017: real time      0.5036
  RMM-DIIS:  cpu time      0.6369: real time      0.6391
    ORTHCH:  cpu time      0.1034: real time      0.1039
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3181: real time      1.3232

 eigenvalue-minimisations  :   331
 total energy-change (2. order) : 0.3042958E-05  (-0.5393260E-06)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8941190 magnetization 

  free energy =  -0.581297540048E+03  energy without entropy=  -0.581279285430E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.488   7.636
    2        0.610   0.536   6.496   7.641
    3        0.609   0.539   6.490   7.638
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.640
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.493   7.638
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.496   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.491   7.636
   14        0.603   0.542   6.493   7.638
   15        0.610   0.536   6.494   7.640
   16        0.609   0.535   6.498   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.969
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.546   7.739
   50        0.619   0.560   6.536   7.716
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.535   7.716
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.732
   59        0.620   0.560   6.536   7.716
   60        0.620   0.560   6.535   7.714
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.732
   64        0.627   0.561   6.545   7.733
   65        1.223   2.734   0.000   3.958
   66        0.625   0.080   0.000   0.705
   67        0.631   0.082   0.000   0.713
   68        0.631   0.082   0.000   0.712
--------------------------------------------------
tot         43.184  45.852 418.998 508.034
 
    CHARGE:  cpu time      0.1201: real time      0.1206
    FORLOC:  cpu time      0.0167: real time      0.0168
    FORNL :  cpu time      0.5026: real time      0.5046
    STRESS:  cpu time      1.4868: real time      1.4922
    FORCOR:  cpu time      0.1040: real time      0.1044
    FORHAR:  cpu time      0.0263: real time      0.0264
    MIXING:  cpu time      0.0020: real time      0.0020
    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  1070.56541  1070.56541  1070.56541
  Ewald   79508.80765 79509.44819************     0.49444     0.39228    -1.21590
  Hartree 87039.66944 87039.76982-85485.12219     0.09340     0.11967    -0.33261
  E(xc)   -2444.62480 -2444.62354 -2435.20878    -0.00004     0.00262     0.00032
  Local  ************************180089.82606    -0.44702    -0.44396     1.29568
  n-local   691.73960   691.72840   588.05612    -0.00807     0.01325    -0.08249
  augment  2919.10901  2919.10942  2844.86727    -0.00474    -0.00666     0.01379
  Kinetic  6136.26931  6136.23412  6074.34986    -0.03031    -0.11978     0.31135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.29219   -67.12831   -52.34580     0.09766    -0.04258    -0.00985
  in kB     -60.00025   -59.85413   -46.67349     0.08708    -0.03796    -0.00878
  external pressure =      -55.51 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29754005 eV

  energy  without entropy=     -581.27928543  energy(sigma->0) =     -581.28841274
 
 d Force = 0.5975891E-03[-0.283E-02, 0.403E-02]  d Energy = 0.5729564E-03 0.246E-04
 d Force = 0.3144266E+01[ 0.314E+01, 0.315E+01]  d Ewald  = 0.3144395E+01-0.129E-03


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


    POTLOK:  cpu time      0.0692: real time      0.0695


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


 Finite differences progress:
  Degree of freedom:   6/ 12
  Displacement:        1/  2
  Total:              11/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0585: real time      0.0668
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.4027: real time      3.9399
     LOOP+:  cpu time     26.3007: real time     31.9235


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0619: real time      0.0626
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time      2.5080: real time      3.5907
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1150: real time      0.1155
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      2.7011: real time      3.7851

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.3644501E-04  (-0.3052559E-01)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8880807 magnetization 

  free energy =  -0.581297579536E+03  energy without entropy=  -0.581279387693E+03


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0594
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.4129: real time      0.4147
  RMM-DIIS:  cpu time      1.1423: real time      1.1470
    ORTHCH:  cpu time      0.1134: real time      0.1138
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1123: real time      0.1127
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8526: real time      1.8638

 eigenvalue-minimisations  :   673
 total energy-change (2. order) :-0.2364645E-03  (-0.2046375E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9242258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3852
  0.3852

  free energy =  -0.581297816001E+03  energy without entropy=  -0.581279132082E+03


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0627
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4093: real time      0.4109
  RMM-DIIS:  cpu time      1.0883: real time      1.0929
    ORTHCH:  cpu time      0.1014: real time      0.1019
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1113: real time      0.1118
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7841: real time      1.7920

 eigenvalue-minimisations  :   670
 total energy-change (2. order) :-0.9691768E-03  (-0.1240958E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8650712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  1.3362  0.0761

  free energy =  -0.581298785177E+03  energy without entropy=  -0.581281685533E+03


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0099: real time      0.0099
    EDDIAG:  cpu time      0.4381: real time      0.4399
  RMM-DIIS:  cpu time      1.2503: real time      1.2554
    ORTHCH:  cpu time      0.1236: real time      0.1241
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1267: real time      0.1273
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0177: real time      2.0265

 eigenvalue-minimisations  :   778
 total energy-change (2. order) :-0.4348542E-03  (-0.2305363E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8708833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  1.7982  0.1418  0.0602

  free energy =  -0.581299220032E+03  energy without entropy=  -0.581281229663E+03


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.4538: real time      0.4557
  RMM-DIIS:  cpu time      1.2026: real time      1.2072
    ORTHCH:  cpu time      0.1044: real time      0.1048
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1224: real time      0.1229
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9634: real time      1.9715

 eigenvalue-minimisations  :   727
 total energy-change (2. order) : 0.1277553E-02  (-0.1467682E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8758387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5635
  1.8795  0.2103  0.0592  0.1049

  free energy =  -0.581297942479E+03  energy without entropy=  -0.581279754610E+03


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0094: real time      0.0095
    EDDIAG:  cpu time      0.4125: real time      0.4139
  RMM-DIIS:  cpu time      1.2595: real time      1.2636
    ORTHCH:  cpu time      0.1892: real time      0.1899
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1227: real time      0.1232
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      2.0579: real time      2.0654

 eigenvalue-minimisations  :   687
 total energy-change (2. order) : 0.1924877E-03  (-0.4907733E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8906577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5540
  1.9601  0.5057  0.1582  0.0590  0.0869

  free energy =  -0.581297749991E+03  energy without entropy=  -0.581279471158E+03


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1084
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.5232: real time      0.5253
  RMM-DIIS:  cpu time      1.2376: real time      1.2432
    ORTHCH:  cpu time      0.1255: real time      0.1261
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1249: real time      0.1255
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1371: real time      2.1471

 eigenvalue-minimisations  :   695
 total energy-change (2. order) : 0.1591792E-04  (-0.2613736E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8858221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  2.0786  0.9542  0.1870  0.1247  0.0589  0.0778

  free energy =  -0.581297734073E+03  energy without entropy=  -0.581279793218E+03


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4301: real time      0.4318
  RMM-DIIS:  cpu time      1.1367: real time      1.1412
    ORTHCH:  cpu time      0.1191: real time      0.1196
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1261: real time      0.1266
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8844: real time      1.8924

 eigenvalue-minimisations  :   650
 total energy-change (2. order) : 0.4260874E-04  (-0.1520630E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9023303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6081
  2.3001  1.2437  0.2994  0.1661  0.1137  0.0590  0.0746

  free energy =  -0.581297691464E+03  energy without entropy=  -0.581279279390E+03


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4344: real time      0.4363
  RMM-DIIS:  cpu time      1.0749: real time      1.0798
    ORTHCH:  cpu time      0.1158: real time      0.1164
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1201: real time      0.1207
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.8257: real time      1.8344

 eigenvalue-minimisations  :   623
 total energy-change (2. order) : 0.2164399E-04  (-0.1079070E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9025477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  2.4672  1.3439  0.3390  0.1977  0.1512  0.1090  0.0590  0.0739

  free energy =  -0.581297669820E+03  energy without entropy=  -0.581279539814E+03


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0698
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4471: real time      0.4491
  RMM-DIIS:  cpu time      0.9120: real time      0.9155
    ORTHCH:  cpu time      0.0990: real time      0.0994
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1183: real time      0.1188
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.6583: real time      1.6653

 eigenvalue-minimisations  :   505
 total energy-change (2. order) : 0.4710822E-04  (-0.4917282E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8949973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5596
  2.4941  1.2722  0.4510  0.2763  0.1726  0.1353  0.0590  0.1026  0.0732

  free energy =  -0.581297622712E+03  energy without entropy=  -0.581279313717E+03


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4223: real time      0.4238
  RMM-DIIS:  cpu time      0.6775: real time      0.6802
    ORTHCH:  cpu time      0.0996: real time      0.1000
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1233: real time      0.1238
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.3943: real time      1.4001

 eigenvalue-minimisations  :   347
 total energy-change (2. order) : 0.1473911E-04  (-0.1655224E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8949897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5255
  2.5021  1.2204  0.5063  0.3319  0.1778  0.1609  0.1244  0.0590  0.0996  0.0731

  free energy =  -0.581297607973E+03  energy without entropy=  -0.581279354279E+03


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4156: real time      0.4173
  RMM-DIIS:  cpu time      0.6441: real time      0.6465
    ORTHCH:  cpu time      0.1222: real time      0.1227
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2515: real time      1.2567

 eigenvalue-minimisations  :   333
 total energy-change (2. order) : 0.5359143E-05  (-0.6895736E-06)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8949897 magnetization 

  free energy =  -0.581297602614E+03  energy without entropy=  -0.581279354791E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.640
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.640
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.491   7.637
    8        0.609   0.535   6.499   7.643
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.496   7.641
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.501   7.642
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.493   7.638
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.592   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.535   7.715
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.534   7.715
   55        0.627   0.561   6.545   7.734
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.544   7.732
   59        0.620   0.560   6.536   7.716
   60        0.619   0.560   6.536   7.716
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.732
   64        0.627   0.561   6.545   7.733
   65        1.224   2.742   0.000   3.966
   66        0.636   0.084   0.000   0.720
   67        0.630   0.082   0.000   0.712
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.194  45.866 418.996 508.057
 
    CHARGE:  cpu time      0.1270: real time      0.1275
    FORLOC:  cpu time      0.0172: real time      0.0173
    FORNL :  cpu time      0.5436: real time      0.5456
    STRESS:  cpu time      1.5690: real time      1.5751
    FORCOR:  cpu time      0.0616: real time      0.0618
    FORHAR:  cpu time      0.0273: real time      0.0274
    MIXING:  cpu time      0.0021: real time      0.0021
    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  1070.56541  1070.56541  1070.56541
  Ewald   79514.88271 79514.39278************    -0.32306    -0.25246     0.01477
  Hartree 87043.04835 87042.99157-85488.16459    -0.01733    -0.08156     0.05599
  E(xc)   -2444.65782 -2444.65936 -2435.25657    -0.00189    -0.00352     0.01006
  Local  ************************180098.21198     0.20452     0.27205    -0.09923
  n-local   691.62453   691.63917   588.01100     0.01607    -0.00576    -0.04842
  augment  2919.08837  2919.08453  2844.86654    -0.00391     0.00438     0.00080
  Kinetic  6136.27108  6136.26576  6074.90904     0.05191     0.11051    -0.11627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.97479   -67.17324   -52.28434    -0.07370     0.04363    -0.18229
  in kB     -59.71725   -59.89419   -46.61869    -0.06571     0.03891    -0.16254
  external pressure =      -55.41 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29760261 eV

  energy  without entropy=     -581.27935479  energy(sigma->0) =     -581.28847870
 
 d Force = 0.1129213E-03[-0.311E-02, 0.334E-02]  d Energy = 0.6256564E-04 0.504E-04
 d Force =-0.5271668E+01[-0.527E+01,-0.527E+01]  d Ewald  =-0.5272043E+01 0.375E-03


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


    POTLOK:  cpu time      0.0692: real time      0.0695


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


 Finite differences progress:
  Degree of freedom:   6/ 12
  Displacement:        2/  2
  Total:              12/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0914: real time      0.0990
    FEWALD:  cpu time      0.0020: real time      0.0021
    ORTHCH:  cpu time      0.3905: real time      3.7480
     LOOP+:  cpu time     25.4698: real time     30.0178


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0533: real time      0.0539
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time      2.6207: real time      3.7156
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1269: real time      0.1274
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8132: real time      3.9092

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1030137E-03  (-0.1538546E-01)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8958158 magnetization 

  free energy =  -0.581297710987E+03  energy without entropy=  -0.581279423366E+03


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0612
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.4337: real time      0.4355
  RMM-DIIS:  cpu time      1.1496: real time      1.1545
    ORTHCH:  cpu time      0.1217: real time      0.1223
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1243: real time      0.1247
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9031: real time      1.9140

 eigenvalue-minimisations  :   653
 total energy-change (2. order) :-0.1533532E-03  (-0.9817407E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8798586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3607
  0.3607

  free energy =  -0.581297864340E+03  energy without entropy=  -0.581279983550E+03


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4416: real time      0.4432
  RMM-DIIS:  cpu time      1.1570: real time      1.1614
    ORTHCH:  cpu time      0.1334: real time      0.1340
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1244: real time      0.1248
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9298: real time      1.9373

 eigenvalue-minimisations  :   662
 total energy-change (2. order) :-0.3609525E-03  (-0.5921999E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.9083043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  1.4815  0.0860

  free energy =  -0.581298225292E+03  energy without entropy=  -0.581279591946E+03


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0669
    SETDIJ:  cpu time      0.0099: real time      0.0099
    EDDIAG:  cpu time      0.4224: real time      0.4241
  RMM-DIIS:  cpu time      1.2577: real time      1.2623
    ORTHCH:  cpu time      0.1042: real time      0.1046
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1276: real time      0.1281
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9875: real time      1.9992

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.5944025E-03  (-0.1048736E-03)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8915144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  1.8650  0.1252  0.0631

  free energy =  -0.581298819695E+03  energy without entropy=  -0.581280687773E+03


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0099: real time      0.0099
    EDDIAG:  cpu time      0.4277: real time      0.4294
  RMM-DIIS:  cpu time      1.2080: real time      1.2124
    ORTHCH:  cpu time      0.1009: real time      0.1012
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1239: real time      0.1243
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9336: real time      1.9409

 eigenvalue-minimisations  :   715
 total energy-change (2. order) : 0.8570525E-03  (-0.6363652E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.9075462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5873
  1.9806  0.2056  0.1037  0.0593

  free energy =  -0.581297962642E+03  energy without entropy=  -0.581279627531E+03


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.4543: real time      0.4558
  RMM-DIIS:  cpu time      1.1342: real time      1.1380
    ORTHCH:  cpu time      0.1081: real time      0.1085
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1153: real time      0.1157
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8824: real time      1.8891

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.1526868E-03  (-0.2388519E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8918475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  2.0503  0.4436  0.1562  0.0951  0.0587

  free energy =  -0.581297809956E+03  energy without entropy=  -0.581279728854E+03


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4261: real time      0.4275
  RMM-DIIS:  cpu time      1.1826: real time      1.1863
    ORTHCH:  cpu time      0.1013: real time      0.1017
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1232: real time      0.1236
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9046: real time      1.9111

 eigenvalue-minimisations  :   689
 total energy-change (2. order) :-0.5520436E-05  (-0.1270493E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8975199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5981
  2.1707  0.9644  0.1853  0.1218  0.0587  0.0879

  free energy =  -0.581297815476E+03  energy without entropy=  -0.581279326694E+03


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4276: real time      0.4293
  RMM-DIIS:  cpu time      1.0638: real time      1.0677
    ORTHCH:  cpu time      0.0994: real time      0.0998
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6615: real time      1.6681

 eigenvalue-minimisations  :   606
 total energy-change (2. order) : 0.7275594E-05  (-0.8501030E-05)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8975199 magnetization 

  free energy =  -0.581297808200E+03  energy without entropy=  -0.581279727899E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.488   7.636
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.501   7.645
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.486   7.635
    7        0.603   0.542   6.494   7.639
    8        0.609   0.535   6.501   7.645
    9        0.610   0.536   6.494   7.640
   10        0.610   0.536   6.494   7.640
   11        0.610   0.536   6.494   7.640
   12        0.604   0.537   6.503   7.644
   13        0.603   0.542   6.491   7.636
   14        0.603   0.542   6.491   7.636
   15        0.610   0.536   6.494   7.639
   16        0.609   0.535   6.502   7.646
   17        0.630   0.772   6.567   7.969
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.563   7.970
   21        0.630   0.772   6.567   7.969
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.567   7.969
   26        0.632   0.775   6.561   7.968
   27        0.632   0.774   6.563   7.968
   28        0.632   0.774   6.563   7.969
   29        0.631   0.769   6.568   7.968
   30        0.632   0.775   6.561   7.968
   31        0.632   0.775   6.561   7.968
   32        0.632   0.775   6.562   7.969
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.045
   35        0.641   0.800   6.591   8.031
   36        0.644   0.805   6.592   8.041
   37        0.646   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.592   8.041
   41        0.645   0.809   6.589   8.044
   42        0.645   0.809   6.589   8.044
   43        0.646   0.809   6.590   8.044
   44        0.639   0.791   6.595   8.025
   45        0.640   0.794   6.578   8.012
   46        0.640   0.794   6.578   8.012
   47        0.645   0.809   6.589   8.044
   48        0.645   0.805   6.592   8.041
   49        0.627   0.566   6.546   7.740
   50        0.620   0.560   6.537   7.717
   51        0.625   0.556   6.533   7.714
   52        0.627   0.561   6.544   7.731
   53        0.627   0.566   6.546   7.740
   54        0.625   0.556   6.534   7.715
   55        0.627   0.562   6.545   7.733
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.546   7.740
   58        0.627   0.561   6.543   7.731
   59        0.620   0.560   6.535   7.715
   60        0.620   0.560   6.535   7.715
   61        0.588   0.644   6.521   7.753
   62        0.627   0.561   6.544   7.732
   63        0.627   0.561   6.544   7.731
   64        0.627   0.561   6.544   7.732
   65        1.223   2.738   0.000   3.962
   66        0.630   0.082   0.000   0.712
   67        0.630   0.082   0.000   0.711
   68        0.631   0.082   0.000   0.713
--------------------------------------------------
tot         43.189  45.861 418.990 508.040
 
    CHARGE:  cpu time      0.1188: real time      0.1193
    FORLOC:  cpu time      0.0316: real time      0.0317
    FORNL :  cpu time      0.5284: real time      0.5305
    STRESS:  cpu time      1.5863: real time      1.5926
    FORCOR:  cpu time      0.0671: real time      0.0674
    FORHAR:  cpu time      0.0263: real time      0.0264
    MIXING:  cpu time      0.0018: real time      0.0018
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.95028 79511.77634************    -0.93156     0.13084    -0.25124
  Hartree 87038.60292 87038.60282-85483.95944    -0.22848     0.03420    -0.06709
  E(xc)   -2444.63895 -2444.64062 -2435.25274    -0.00761     0.00105     0.00783
  Local  ************************180090.98938     0.94252    -0.12871     0.25941
  n-local   691.73123   691.74987   588.16559     0.00276     0.00386    -0.07558
  augment  2918.99925  2919.01017  2844.82139     0.00463    -0.00721     0.00214
  Kinetic  6136.01338  6136.18093  6074.64562     0.28182    -0.02176    -0.00601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.36230   -67.19981   -52.59758     0.06408     0.01227    -0.13055
  in kB     -60.06277   -59.91789   -46.89799     0.05714     0.01094    -0.11640
  external pressure =      -55.63 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29780820 eV

  energy  without entropy=     -581.27972790  energy(sigma->0) =     -581.28876805
 
 d Force = 0.1382942E-03[-0.981E-03, 0.126E-02]  d Energy = 0.2055867E-03-0.673E-04
 d Force = 0.2694454E+01[ 0.270E+01, 0.269E+01]  d Ewald  = 0.2694511E+01-0.576E-04


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


    POTLOK:  cpu time      0.0691: real time      0.0694


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


 Finite differences progress:
  Degree of freedom:   7/ 12
  Displacement:        1/  2
  Total:              13/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0607: real time      0.0698
    FEWALD:  cpu time      0.0025: real time      0.0025
    ORTHCH:  cpu time      0.4265: real time      3.7393
     LOOP+:  cpu time     18.9780: real time     23.4708


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.0630: real time      0.0637
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time      2.7808: real time      3.8784
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1223: real time      0.1227
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9788: real time      4.0776

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.2107706E-03  (-0.2998492E-01)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8910234 magnetization 

  free energy =  -0.581297604705E+03  energy without entropy=  -0.581279295237E+03


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.4703: real time      0.4722
  RMM-DIIS:  cpu time      1.1330: real time      1.1372
    ORTHCH:  cpu time      0.1014: real time      0.1018
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1239: real time      0.1244
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9113: real time      1.9193

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.6745172E-03  (-0.1576403E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8928344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2393
  0.2393

  free energy =  -0.581298279223E+03  energy without entropy=  -0.581280577537E+03


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0642
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4952: real time      0.4971
  RMM-DIIS:  cpu time      1.0902: real time      1.0940
    ORTHCH:  cpu time      0.1136: real time      0.1139
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1242: real time      0.1246
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8993: real time      1.9066

 eigenvalue-minimisations  :   652
 total energy-change (2. order) : 0.1597458E-03  (-0.7684823E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9084974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  1.0532  0.0948

  free energy =  -0.581298119477E+03  energy without entropy=  -0.581279460259E+03


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4234: real time      0.4250
  RMM-DIIS:  cpu time      1.2596: real time      1.2642
    ORTHCH:  cpu time      0.0975: real time      0.0979
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1217: real time      0.1221
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9734: real time      1.9811

 eigenvalue-minimisations  :   734
 total energy-change (2. order) :-0.9489570E-03  (-0.1194332E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8625231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7493
  2.0557  0.1265  0.0656

  free energy =  -0.581299068434E+03  energy without entropy=  -0.581281542267E+03


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.4780: real time      0.4798
  RMM-DIIS:  cpu time      1.2396: real time      1.2444
    ORTHCH:  cpu time      0.1327: real time      0.1332
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.1243: real time      0.1247
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0524: real time      2.0608

 eigenvalue-minimisations  :   721
 total energy-change (2. order) : 0.7272243E-03  (-0.9650754E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8786591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  2.2526  0.1753  0.1154  0.0594

  free energy =  -0.581298341210E+03  energy without entropy=  -0.581280212757E+03


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0608
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.4271: real time      0.4288
  RMM-DIIS:  cpu time      1.1749: real time      1.1795
    ORTHCH:  cpu time      0.1205: real time      0.1210
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1215: real time      0.1220
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9130: real time      1.9242

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.4571476E-03  (-0.3974842E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8901762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  2.3392  0.3769  0.1451  0.1070  0.0589

  free energy =  -0.581297884062E+03  energy without entropy=  -0.581279590413E+03


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4212: real time      0.4229
  RMM-DIIS:  cpu time      1.1507: real time      1.1550
    ORTHCH:  cpu time      0.1012: real time      0.1016
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1240: real time      0.1245
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8683: real time      1.8757

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.5850437E-05  (-0.1749177E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8933264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  2.3980  0.6629  0.1704  0.1232  0.0588  0.0920

  free energy =  -0.581297878212E+03  energy without entropy=  -0.581279636029E+03


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0751
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.4258: real time      0.4275
  RMM-DIIS:  cpu time      1.0935: real time      1.0978
    ORTHCH:  cpu time      0.1170: real time      0.1175
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7219: real time      1.7293

 eigenvalue-minimisations  :   621
 total energy-change (2. order) : 0.9228170E-05  (-0.8097482E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8933264 magnetization 

  free energy =  -0.581297868983E+03  energy without entropy=  -0.581279758243E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.493   7.639
    3        0.609   0.539   6.485   7.633
    4        0.609   0.535   6.500   7.644
    5        0.610   0.536   6.494   7.639
    6        0.609   0.539   6.488   7.637
    7        0.603   0.542   6.487   7.632
    8        0.609   0.535   6.500   7.644
    9        0.610   0.536   6.494   7.640
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.494   7.640
   12        0.604   0.537   6.502   7.643
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.492   7.637
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.500   7.644
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.564   7.969
   19        0.631   0.773   6.568   7.972
   20        0.632   0.775   6.561   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.972
   23        0.632   0.775   6.563   7.969
   24        0.631   0.773   6.568   7.972
   25        0.630   0.772   6.567   7.970
   26        0.632   0.775   6.563   7.970
   27        0.632   0.774   6.564   7.970
   28        0.632   0.774   6.563   7.969
   29        0.631   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.563   7.969
   32        0.632   0.775   6.562   7.969
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.645   0.805   6.593   8.042
   37        0.646   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.579   8.012
   40        0.645   0.805   6.593   8.043
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.045
   43        0.646   0.809   6.590   8.045
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.579   8.012
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.591   8.045
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.546   7.739
   50        0.619   0.560   6.533   7.712
   51        0.625   0.556   6.533   7.714
   52        0.627   0.561   6.543   7.731
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.532   7.713
   55        0.627   0.561   6.544   7.732
   56        0.625   0.556   6.536   7.717
   57        0.627   0.566   6.544   7.738
   58        0.627   0.561   6.545   7.733
   59        0.620   0.560   6.536   7.716
   60        0.619   0.560   6.536   7.716
   61        0.588   0.644   6.521   7.753
   62        0.627   0.561   6.545   7.732
   63        0.627   0.561   6.545   7.733
   64        0.627   0.562   6.545   7.733
   65        1.224   2.739   0.000   3.962
   66        0.631   0.082   0.000   0.713
   67        0.631   0.082   0.000   0.713
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.191  45.862 418.991 508.044
 
    CHARGE:  cpu time      0.1284: real time      0.1288
    FORLOC:  cpu time      0.0170: real time      0.0171
    FORNL :  cpu time      0.5552: real time      0.5572
    STRESS:  cpu time      1.5727: real time      1.5785
    FORCOR:  cpu time      0.0596: real time      0.0598
    FORHAR:  cpu time      0.0260: real time      0.0261
    MIXING:  cpu time      0.0017: real time      0.0018
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.77170 79512.01942************     1.10185     0.04043    -0.98276
  Hartree 87043.09478 87043.13147-85488.35083     0.26767    -0.02615    -0.20522
  E(xc)   -2444.63958 -2444.63753 -2435.25883     0.00589    -0.00125     0.00301
  Local  ************************180095.35133    -1.15605    -0.02482     0.96226
  n-local   691.74248   691.72202   588.16639     0.00428    -0.00108    -0.05318
  augment  2919.02593  2919.00605  2844.87150    -0.01870     0.00470     0.00923
  Kinetic  6136.23570  6135.99637  6074.73051    -0.30279     0.00604     0.20163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.09027   -67.35362   -52.46100    -0.09784    -0.00214    -0.06501
  in kB     -59.82021   -60.05502   -46.77621    -0.08724    -0.00191    -0.05797
  external pressure =      -55.55 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29786898 eV

  energy  without entropy=     -581.27975824  energy(sigma->0) =     -581.28881361
 
 d Force = 0.5310097E-04[-0.230E-02, 0.241E-02]  d Energy = 0.6078289E-04-0.768E-05
 d Force =-0.1007725E+00[-0.700E-01,-0.132E+00]  d Ewald  =-0.1008295E+00 0.570E-04


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


    POTLOK:  cpu time      0.0612: real time      0.0615


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


 Finite differences progress:
  Degree of freedom:   7/ 12
  Displacement:        2/  2
  Total:              14/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0842: real time      0.0928
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.4115: real time      3.5999
     LOOP+:  cpu time     19.2767: real time     23.6407


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0527: real time      0.0533
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time      2.6582: real time      3.7504
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1187: real time      0.1192
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      2.8458: real time      3.9391

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.3618795E-02  (-0.1652882E-01)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9036300 magnetization 

  free energy =  -0.581294259417E+03  energy without entropy=  -0.581275877967E+03


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.4399: real time      0.4418
  RMM-DIIS:  cpu time      1.1959: real time      1.2010
    ORTHCH:  cpu time      0.1035: real time      0.1040
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1239: real time      0.1243
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9416: real time      1.9503

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.7449681E-03  (-0.2908929E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8684625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1870
  0.1870

  free energy =  -0.581295004385E+03  energy without entropy=  -0.581277940712E+03


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4327: real time      0.4345
  RMM-DIIS:  cpu time      1.1612: real time      1.1660
    ORTHCH:  cpu time      0.1012: real time      0.1016
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1218: real time      0.1223
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8892: real time      1.8972

 eigenvalue-minimisations  :   649
 total energy-change (2. order) : 0.1744437E-03  (-0.1466434E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9015470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  1.0644  0.0884

  free energy =  -0.581294829941E+03  energy without entropy=  -0.581276614912E+03


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0697
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4354: real time      0.4373
  RMM-DIIS:  cpu time      1.2773: real time      1.2823
    ORTHCH:  cpu time      0.1411: real time      0.1416
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1225: real time      0.1230
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0578: real time      2.0666

 eigenvalue-minimisations  :   726
 total energy-change (2. order) :-0.7445544E-03  (-0.1867561E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9194097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6027
  1.5824  0.1462  0.0796

  free energy =  -0.581295574496E+03  energy without entropy=  -0.581277227689E+03


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0729
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4242: real time      0.4260
  RMM-DIIS:  cpu time      1.1620: real time      1.1663
    ORTHCH:  cpu time      0.1041: real time      0.1045
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1200: real time      0.1204
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8951: real time      1.9027

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.8371040E-03  (-0.1014593E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9099234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5161
  1.6877  0.1953  0.1103  0.0711

  free energy =  -0.581294737392E+03  energy without entropy=  -0.581276559916E+03


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0607
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4703: real time      0.4723
  RMM-DIIS:  cpu time      1.1748: real time      1.1794
    ORTHCH:  cpu time      0.1155: real time      0.1159
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1233: real time      0.1237
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9530: real time      1.9650

 eigenvalue-minimisations  :   676
 total energy-change (2. order) : 0.5535042E-03  (-0.4221722E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8897179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4905
  1.7604  0.4049  0.1391  0.0882  0.0599

  free energy =  -0.581294183888E+03  energy without entropy=  -0.581276183780E+03


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0095: real time      0.0096
    EDDIAG:  cpu time      0.6871: real time      0.6896
  RMM-DIIS:  cpu time      1.1748: real time      1.1790
    ORTHCH:  cpu time      0.1244: real time      0.1249
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1196: real time      0.1200
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1784: real time      2.1868

 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.1867484E-03  (-0.2701650E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9045176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5294
  1.8643  0.8021  0.2331  0.1298  0.0879  0.0595

  free energy =  -0.581293997139E+03  energy without entropy=  -0.581275555869E+03


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0629
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4721: real time      0.4737
  RMM-DIIS:  cpu time      1.1949: real time      1.1988
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1248: real time      0.1253
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0004: real time      2.0140

 eigenvalue-minimisations  :   682
 total energy-change (2. order) :-0.1575951E-05  (-0.1603605E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8852651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  2.0589  1.2034  0.2943  0.1583  0.1231  0.0877  0.0591

  free energy =  -0.581293998715E+03  energy without entropy=  -0.581275982717E+03


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4266: real time      0.4283
  RMM-DIIS:  cpu time      1.0748: real time      1.0791
    ORTHCH:  cpu time      0.1184: real time      0.1189
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6889: real time      1.6960

 eigenvalue-minimisations  :   607
 total energy-change (2. order) : 0.8007657E-05  (-0.9709884E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8852651 magnetization 

  free energy =  -0.581293990707E+03  energy without entropy=  -0.581275601560E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.492   7.640
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.487   7.635
    4        0.609   0.535   6.493   7.637
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.491   7.636
    8        0.609   0.535   6.491   7.635
    9        0.610   0.536   6.496   7.642
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.494   7.640
   12        0.604   0.537   6.495   7.636
   13        0.603   0.542   6.495   7.641
   14        0.603   0.542   6.494   7.639
   15        0.610   0.536   6.494   7.639
   16        0.609   0.535   6.497   7.641
   17        0.630   0.772   6.569   7.971
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.568   7.972
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.971
   22        0.631   0.773   6.568   7.972
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.569   7.971
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.969
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.563   7.969
   32        0.632   0.775   6.562   7.969
   33        0.641   0.800   6.593   8.033
   34        0.645   0.809   6.589   8.044
   35        0.641   0.800   6.593   8.033
   36        0.644   0.805   6.593   8.042
   37        0.646   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.033
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.590   8.045
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.593   8.023
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.012
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.593   8.043
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.533   7.712
   51        0.625   0.556   6.538   7.719
   52        0.627   0.561   6.544   7.731
   53        0.627   0.566   6.544   7.738
   54        0.625   0.556   6.535   7.717
   55        0.627   0.561   6.545   7.733
   56        0.625   0.557   6.538   7.719
   57        0.627   0.566   6.546   7.739
   58        0.627   0.561   6.544   7.732
   59        0.620   0.560   6.535   7.715
   60        0.619   0.560   6.535   7.714
   61        0.588   0.644   6.518   7.750
   62        0.627   0.561   6.544   7.732
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.733
   65        1.225   2.747   0.000   3.972
   66        0.631   0.082   0.000   0.713
   67        0.645   0.088   0.000   0.734
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.207  45.876 418.990 508.073
 
    CHARGE:  cpu time      0.1590: real time      0.1596
    FORLOC:  cpu time      0.0175: real time      0.0175
    FORNL :  cpu time      0.5430: real time      0.5452
    STRESS:  cpu time      1.5797: real time      1.5862
    FORCOR:  cpu time      0.0646: real time      0.0648
    FORHAR:  cpu time      0.0279: real time      0.0280
    MIXING:  cpu time      0.0019: real time      0.0019
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.93504 79512.54693************     0.01011    -0.53705    -0.56957
  Hartree 87043.01918 87042.76864-85487.66975     0.03555    -0.01717    -0.12414
  E(xc)   -2444.68782 -2444.69244 -2435.32481    -0.00082    -0.00065     0.00478
  Local  ************************180094.13981    -0.07096     0.30674     0.55686
  n-local   691.63396   691.55823   588.07467     0.00804     0.03168    -0.06659
  augment  2918.96942  2918.96967  2844.86847    -0.00565     0.00246     0.00903
  Kinetic  6136.30009  6136.49578  6074.98726     0.01742     0.03535     0.09638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.30701   -66.70813   -52.51155    -0.00631    -0.17865    -0.09326
  in kB     -60.01347   -59.47948   -46.82128    -0.00562    -0.15929    -0.08315
  external pressure =      -55.44 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29399071 eV

  energy  without entropy=     -581.27560156  energy(sigma->0) =     -581.28479613
 
 d Force =-0.3920258E-02[-0.852E-02, 0.675E-03]  d Energy =-0.3878276E-02-0.420E-04
 d Force =-0.1074600E+01[-0.108E+01,-0.107E+01]  d Ewald  =-0.1074698E+01 0.977E-04


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


    POTLOK:  cpu time      0.1037: real time      0.1042


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


 Finite differences progress:
  Degree of freedom:   8/ 12
  Displacement:        1/  2
  Total:              15/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0685: real time      0.0769
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.4486: real time      3.3979
     LOOP+:  cpu time     21.5073: real time     25.6447


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.0646: real time      0.0654
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time      2.9132: real time      4.4705
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1218: real time      0.1222
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1129: real time      4.6713

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2058567E-02  (-0.3543284E-01)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8801816 magnetization 

  free energy =  -0.581296057282E+03  energy without entropy=  -0.581278043296E+03


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0768
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.5375: real time      0.5395
  RMM-DIIS:  cpu time      1.1555: real time      1.1591
    ORTHCH:  cpu time      0.0986: real time      0.0990
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1218: real time      0.1222
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0060: real time      2.0133

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.4396247E-03  (-0.7426059E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9321063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2403
  0.2403

  free energy =  -0.581296496907E+03  energy without entropy=  -0.581277189180E+03


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.5134: real time      0.5153
  RMM-DIIS:  cpu time      1.1640: real time      1.1684
    ORTHCH:  cpu time      0.1527: real time      0.1535
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1322: real time      0.1327
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0413: real time      2.0496

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.8431102E-03  (-0.3215874E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8538408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  1.1188  0.0725

  free energy =  -0.581297340017E+03  energy without entropy=  -0.581281000079E+03


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0101: real time      0.0102
    EDDIAG:  cpu time      0.4476: real time      0.4496
  RMM-DIIS:  cpu time      1.3764: real time      1.3823
    ORTHCH:  cpu time      0.1072: real time      0.1076
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1304: real time      0.1309
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1358: real time      2.1454

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.2447624E-02  (-0.6742418E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8945694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  1.5465  0.1220  0.0594

  free energy =  -0.581299787642E+03  energy without entropy=  -0.581282699688E+03


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0689
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4820: real time      0.4841
  RMM-DIIS:  cpu time      1.2408: real time      1.2460
    ORTHCH:  cpu time      0.1124: real time      0.1129
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1372: real time      0.1378
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0535: real time      2.0625

 eigenvalue-minimisations  :   724
 total energy-change (2. order) : 0.4468880E-02  (-0.3849303E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8849462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4956
  1.5856  0.2306  0.0592  0.1071

  free energy =  -0.581295318762E+03  energy without entropy=  -0.581277196075E+03


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0098: real time      0.0099
    EDDIAG:  cpu time      0.4414: real time      0.4433
  RMM-DIIS:  cpu time      1.2218: real time      1.2265
    ORTHCH:  cpu time      0.1031: real time      0.1035
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1238: real time      0.1243
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9654: real time      1.9735

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.4212823E-03  (-0.1064818E-03)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8856379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5175
  1.6213  0.6839  0.1374  0.0590  0.0859

  free energy =  -0.581294897480E+03  energy without entropy=  -0.581276666733E+03


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4224: real time      0.4241
  RMM-DIIS:  cpu time      1.2921: real time      1.2970
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1172: real time      0.1176
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0510: real time      2.0593

 eigenvalue-minimisations  :   725
 total energy-change (2. order) :-0.1683118E-03  (-0.9131731E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8807556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  1.7815  1.2843  0.1751  0.1142  0.0589  0.0733

  free energy =  -0.581295065792E+03  energy without entropy=  -0.581277438987E+03


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.4431: real time      0.4448
  RMM-DIIS:  cpu time      1.1793: real time      1.1833
    ORTHCH:  cpu time      0.1131: real time      0.1135
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1225: real time      0.1229
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9346: real time      1.9418

 eigenvalue-minimisations  :   682
 total energy-change (2. order) : 0.2396465E-03  (-0.5557445E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.9082097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  2.2170  1.3769  0.3132  0.1680  0.1107  0.0590  0.0725

  free energy =  -0.581294826145E+03  energy without entropy=  -0.581276389312E+03


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4284: real time      0.4301
  RMM-DIIS:  cpu time      1.1532: real time      1.1575
    ORTHCH:  cpu time      0.0975: real time      0.0979
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1307: real time      0.1311
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8815: real time      1.8887

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.1438277E-03  (-0.2647434E-04)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8927746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5725
  2.2918  1.3077  0.3997  0.1891  0.1519  0.1091  0.0590  0.0717

  free energy =  -0.581294682317E+03  energy without entropy=  -0.581276610914E+03


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4195: real time      0.4212
  RMM-DIIS:  cpu time      1.0906: real time      1.0949
    ORTHCH:  cpu time      0.1549: real time      0.1555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1229: real time      0.1234
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.8678: real time      1.8755

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.7765089E-04  (-0.8973433E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8923197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5447
  2.3397  1.1675  0.5951  0.2774  0.1674  0.0590  0.0715  0.1200  0.1051

  free energy =  -0.581294604667E+03  energy without entropy=  -0.581276343749E+03


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0694
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4429: real time      0.4446
  RMM-DIIS:  cpu time      0.8773: real time      0.8808
    ORTHCH:  cpu time      0.1240: real time      0.1245
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1437: real time      0.1443
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      1.6734: real time      1.6806

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.3544379E-04  (-0.4718682E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8896079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5372
  2.3569  0.9902  0.9902  0.3292  0.1968  0.1651  0.0590  0.0714  0.1138  0.0997

  free energy =  -0.581294569223E+03  energy without entropy=  -0.581276351052E+03


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0097: real time      0.0097
    EDDIAG:  cpu time      0.5215: real time      0.5238
  RMM-DIIS:  cpu time      0.6801: real time      0.6830
    ORTHCH:  cpu time      0.1120: real time      0.1126
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1289: real time      0.1296
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.5197: real time      1.5267

 eigenvalue-minimisations  :   347
 total energy-change (2. order) : 0.1561436E-04  (-0.2234518E-05)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8879021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5254
  2.3610  1.0659  1.0659  0.3551  0.2680  0.1620  0.1620  0.0590  0.0714  0.1117
  0.0971

  free energy =  -0.581294553608E+03  energy without entropy=  -0.581276332020E+03


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0615
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4715: real time      0.4735
  RMM-DIIS:  cpu time      0.6889: real time      0.6918
    ORTHCH:  cpu time      0.1211: real time      0.1216
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3529: real time      1.3592

 eigenvalue-minimisations  :   335
 total energy-change (2. order) : 0.4765890E-05  (-0.9165667E-06)
 number of electron     519.9999627 magnetization 
 augmentation part      175.8879021 magnetization 

  free energy =  -0.581294548843E+03  energy without entropy=  -0.581276323145E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.487   7.635
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.493   7.638
    8        0.609   0.535   6.499   7.643
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.490   7.635
   14        0.603   0.542   6.493   7.639
   15        0.610   0.536   6.495   7.640
   16        0.609   0.535   6.499   7.643
   17        0.630   0.772   6.567   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.561   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.589   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.592   8.042
   37        0.646   0.809   6.590   8.044
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.592   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.589   8.044
   43        0.646   0.809   6.590   8.044
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.645   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.536   7.716
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.535   7.716
   55        0.627   0.562   6.545   7.734
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.546   7.739
   58        0.627   0.561   6.544   7.732
   59        0.620   0.560   6.537   7.716
   60        0.619   0.560   6.534   7.714
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.562   6.545   7.734
   65        1.222   2.730   0.000   3.952
   66        0.631   0.082   0.000   0.712
   67        0.616   0.076   0.000   0.692
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.173  45.846 418.994 508.014
 
    CHARGE:  cpu time      0.1246: real time      0.1251
    FORLOC:  cpu time      0.0320: real time      0.0322
    FORNL :  cpu time      0.5368: real time      0.5389
    STRESS:  cpu time      1.5872: real time      1.5934
    FORCOR:  cpu time      0.0640: real time      0.0642
    FORHAR:  cpu time      0.0276: real time      0.0277
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.76124 79511.29163************     0.15249     0.67338    -0.66008
  Hartree 87039.81898 87040.06331-85485.82423     0.03830     0.03141    -0.15074
  E(xc)   -2444.59543 -2444.58788 -2435.18247    -0.00118     0.00169     0.00448
  Local  ************************180093.52775    -0.15122    -0.43836     0.64479
  n-local   691.80923   691.88771   588.18483     0.00395    -0.02632    -0.06486
  augment  2919.08646  2919.07460  2844.84287    -0.00083    -0.01025     0.01011
  Kinetic  6135.97558  6135.82091  6074.39699     0.04397    -0.05977     0.10934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.20312   -67.67154   -52.42044     0.08548     0.17178    -0.10697
  in kB     -59.92084   -60.33849   -46.74004     0.07621     0.15316    -0.09538
  external pressure =      -55.67 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29454884 eV

  energy  without entropy=     -581.27632315  energy(sigma->0) =     -581.28543599
 
 d Force = 0.1064921E-02[-0.155E-01, 0.177E-01]  d Energy = 0.5581350E-03 0.507E-03
 d Force = 0.2208666E+01[ 0.216E+01, 0.226E+01]  d Ewald  = 0.2208073E+01 0.593E-03


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


    POTLOK:  cpu time      0.0644: real time      0.0647


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


 Finite differences progress:
  Degree of freedom:   8/ 12
  Displacement:        2/  2
  Total:              16/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0642: real time      0.0716
    FEWALD:  cpu time      0.0018: real time      0.0018
    ORTHCH:  cpu time      0.6299: real time      3.8071
     LOOP+:  cpu time     28.7705: real time     33.6184


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0628: real time      0.0635
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time      3.2142: real time      4.8920
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1259: real time      0.1263
    MIXING:  cpu time      0.0070: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      3.4209: real time      5.1000

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.3051376E-02  (-0.1510004E-01)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9003334 magnetization 

  free energy =  -0.581297604984E+03  energy without entropy=  -0.581279310685E+03


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0643
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4531: real time      0.4550
  RMM-DIIS:  cpu time      1.1845: real time      1.1893
    ORTHCH:  cpu time      0.1614: real time      0.1621
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1441: real time      0.1448
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0195: real time      2.0281

 eigenvalue-minimisations  :   662
 total energy-change (2. order) :-0.1920646E-03  (-0.1239610E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8683946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2833
  0.2833

  free energy =  -0.581297797049E+03  energy without entropy=  -0.581279896218E+03


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0637
    SETDIJ:  cpu time      0.0541: real time      0.0543
    EDDIAG:  cpu time      0.4327: real time      0.4345
  RMM-DIIS:  cpu time      1.1577: real time      1.1623
    ORTHCH:  cpu time      0.1087: real time      0.1092
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1281: real time      0.1286
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9476: real time      1.9558

 eigenvalue-minimisations  :   662
 total energy-change (2. order) :-0.2433829E-03  (-0.5279063E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9072021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6407
  1.2032  0.0781

  free energy =  -0.581298040432E+03  energy without entropy=  -0.581279509515E+03


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4376: real time      0.4393
  RMM-DIIS:  cpu time      1.7325: real time      1.7393
    ORTHCH:  cpu time      0.1697: real time      0.1705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1249: real time      0.1254
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.5453: real time      2.5558

 eigenvalue-minimisations  :   765
 total energy-change (2. order) :-0.3919636E-03  (-0.1020782E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9079650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  1.7756  0.1336  0.0605

  free energy =  -0.581298432395E+03  energy without entropy=  -0.581280464796E+03


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0094: real time      0.0095
    EDDIAG:  cpu time      0.5003: real time      0.5023
  RMM-DIIS:  cpu time      1.2454: real time      1.2512
    ORTHCH:  cpu time      0.0990: real time      0.0994
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1207: real time      0.1210
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0387: real time      2.0480

 eigenvalue-minimisations  :   730
 total energy-change (2. order) : 0.6400196E-03  (-0.6892430E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9110228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  1.9042  0.2122  0.1031  0.0595

  free energy =  -0.581297792376E+03  energy without entropy=  -0.581279372610E+03


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.4626: real time      0.4644
  RMM-DIIS:  cpu time      1.1828: real time      1.1866
    ORTHCH:  cpu time      0.1235: real time      0.1240
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.1231: real time      0.1236
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9622: real time      1.9692

 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.1002869E-03  (-0.2435630E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8896228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5394
  1.9666  0.4386  0.1453  0.0590  0.0876

  free energy =  -0.581297692089E+03  energy without entropy=  -0.581279652588E+03


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0645
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4298: real time      0.4314
  RMM-DIIS:  cpu time      1.1837: real time      1.1883
    ORTHCH:  cpu time      0.1040: real time      0.1045
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1343: real time      0.1348
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9283: real time      1.9365

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.3114084E-04  (-0.1416694E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8974929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  2.0779  0.9111  0.2032  0.1245  0.0590  0.0782

  free energy =  -0.581297660948E+03  energy without entropy=  -0.581279329018E+03


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0710
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4353: real time      0.4371
  RMM-DIIS:  cpu time      1.0294: real time      1.0332
    ORTHCH:  cpu time      0.1131: real time      0.1135
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1266: real time      0.1271
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7878: real time      1.7947

 eigenvalue-minimisations  :   580
 total energy-change (2. order) : 0.2665402E-04  (-0.7707435E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8876454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6070
  2.2811  1.2510  0.2863  0.1683  0.1258  0.0590  0.0777

  free energy =  -0.581297634294E+03  energy without entropy=  -0.581279395767E+03


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.4248: real time      0.4264
  RMM-DIIS:  cpu time      0.8651: real time      0.8683
    ORTHCH:  cpu time      0.1185: real time      0.1189
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1234: real time      0.1238
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6199

 eigenvalue-minimisations  :   478
 total energy-change (2. order) : 0.1110126E-04  (-0.4635761E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8893181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5808
  2.3850  1.3196  0.3347  0.2054  0.1434  0.1218  0.0590  0.0773

  free energy =  -0.581297623193E+03  energy without entropy=  -0.581279416864E+03


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0580
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4237: real time      0.4253
  RMM-DIIS:  cpu time      0.6851: real time      0.6877
    ORTHCH:  cpu time      0.1046: real time      0.1050
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1247: real time      0.1252
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.4083: real time      1.4141

 eigenvalue-minimisations  :   347
 total energy-change (2. order) : 0.1239910E-04  (-0.2091530E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8913746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  2.4431  1.2957  0.4106  0.2768  0.1726  0.0590  0.1267  0.0768  0.1008

  free energy =  -0.581297610794E+03  energy without entropy=  -0.581279345644E+03


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.4506: real time      0.4523
  RMM-DIIS:  cpu time      0.6867: real time      0.6892
    ORTHCH:  cpu time      0.1247: real time      0.1252
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3417: real time      1.3472

 eigenvalue-minimisations  :   331
 total energy-change (2. order) : 0.4564390E-05  (-0.9763599E-06)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8913746 magnetization 

  free energy =  -0.581297606229E+03  energy without entropy=  -0.581279350294E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.490   7.638
    2        0.610   0.536   6.494   7.640
    3        0.609   0.539   6.488   7.636
    4        0.609   0.535   6.498   7.643
    5        0.610   0.536   6.495   7.640
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.490   7.635
    8        0.609   0.535   6.498   7.643
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.496   7.641
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.493   7.638
   14        0.603   0.542   6.493   7.638
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.499   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.561   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.592   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.045
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.045
   48        0.644   0.805   6.592   8.041
   49        0.627   0.566   6.545   7.739
   50        0.620   0.560   6.534   7.714
   51        0.625   0.556   6.535   7.716
   52        0.626   0.561   6.545   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.533   7.714
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.732
   59        0.620   0.560   6.537   7.717
   60        0.620   0.560   6.537   7.716
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.733
   65        1.223   2.735   0.000   3.958
   66        0.631   0.082   0.000   0.713
   67        0.625   0.080   0.000   0.705
   68        0.631   0.082   0.000   0.712
--------------------------------------------------
tot         43.184  45.853 418.996 508.034
 
    CHARGE:  cpu time      0.1484: real time      0.1489
    FORLOC:  cpu time      0.0172: real time      0.0173
    FORNL :  cpu time      0.5182: real time      0.5201
    STRESS:  cpu time      1.5734: real time      1.5790
    FORCOR:  cpu time      0.0694: real time      0.0697
    FORHAR:  cpu time      0.0272: real time      0.0273
    MIXING:  cpu time      0.0023: 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  1070.56541  1070.56541  1070.56541
  Ewald   79509.58509 79508.67676************     0.12802    -0.61945    -0.58447
  Hartree 87039.09932 87038.96975-85484.42890     0.03323    -0.20769    -0.11934
  E(xc)   -2444.62505 -2444.62691 -2435.21256    -0.00030    -0.00643     0.00492
  Local  ************************180089.06920    -0.13566     0.70025     0.55777
  n-local   691.73641   691.75926   588.07897     0.00302    -0.01689    -0.06394
  augment  2919.09107  2919.08314  2844.84690    -0.00629     0.00826     0.00872
  Kinetic  6136.22589  6136.23928  6074.35582     0.01004     0.23783     0.09199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.07639   -67.38825   -52.40692     0.03206     0.09588    -0.10435
  in kB     -59.80784   -60.08590   -46.72799     0.02858     0.08549    -0.09304
  external pressure =      -55.54 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29760623 eV

  energy  without entropy=     -581.27935029  energy(sigma->0) =     -581.28847826
 
 d Force = 0.3073063E-02[ 0.881E-03, 0.527E-02]  d Energy = 0.3057387E-02 0.157E-04
 d Force = 0.1541309E+01[ 0.154E+01, 0.154E+01]  d Ewald  = 0.1541170E+01 0.139E-03


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


    POTLOK:  cpu time      0.0642: real time      0.0645


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


 Finite differences progress:
  Degree of freedom:   9/ 12
  Displacement:        1/  2
  Total:              17/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0646: real time      0.0739
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.4160: real time      3.8323
     LOOP+:  cpu time     24.9537: real time     30.1492


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time      2.8228: real time      3.9276
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1242: real time      0.1246
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0259: real time      4.1318

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.5304570E-04  (-0.3044029E-01)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8882927 magnetization 

  free energy =  -0.581297557748E+03  energy without entropy=  -0.581279359665E+03


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0634
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.4293: real time      0.4308
  RMM-DIIS:  cpu time      1.2404: real time      1.2448
    ORTHCH:  cpu time      0.1008: real time      0.1012
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1232: real time      0.1237
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9745: real time      1.9821

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.2369864E-03  (-0.2099014E-03)
 number of electron     519.9999629 magnetization 
 augmentation part      175.9221747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3882
  0.3882

  free energy =  -0.581297794734E+03  energy without entropy=  -0.581279143407E+03


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0099: real time      0.0099
    EDDIAG:  cpu time      0.4842: real time      0.4859
  RMM-DIIS:  cpu time      1.1882: real time      1.1925
    ORTHCH:  cpu time      0.1164: real time      0.1169
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1450: real time      0.1455
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0068: real time      2.0143

 eigenvalue-minimisations  :   671
 total energy-change (2. order) :-0.9817492E-03  (-0.1263467E-03)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8665973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  1.3130  0.0767

  free energy =  -0.581298776484E+03  energy without entropy=  -0.581281633888E+03


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0664
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.7601: real time      0.7631
  RMM-DIIS:  cpu time      1.3871: real time      1.3922
    ORTHCH:  cpu time      0.1064: real time      0.1068
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1268: real time      0.1274
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.4585: real time      2.4684

 eigenvalue-minimisations  :   774
 total energy-change (2. order) :-0.3855594E-03  (-0.2231287E-03)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8747833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  1.7747  0.1450  0.0603

  free energy =  -0.581299162043E+03  energy without entropy=  -0.581281124578E+03


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0621
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4796: real time      0.4816
  RMM-DIIS:  cpu time      1.2684: real time      1.2737
    ORTHCH:  cpu time      0.1170: real time      0.1192
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.1241: real time      0.1246
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0673: real time      2.0780

 eigenvalue-minimisations  :   731
 total energy-change (2. order) : 0.1222319E-02  (-0.1397835E-03)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8753224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  1.8538  0.2137  0.0593  0.1041

  free energy =  -0.581297939724E+03  energy without entropy=  -0.581279810700E+03


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0609
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4385: real time      0.4403
  RMM-DIIS:  cpu time      1.2607: real time      1.2655
    ORTHCH:  cpu time      0.1369: real time      0.1374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1291: real time      0.1296
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0352: real time      2.0456

 eigenvalue-minimisations  :   682
 total energy-change (2. order) : 0.2066464E-03  (-0.4701230E-04)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8921302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5472
  1.9361  0.4927  0.1611  0.0591  0.0871

  free energy =  -0.581297733077E+03  energy without entropy=  -0.581279360213E+03


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0100: real time      0.0100
    EDDIAG:  cpu time      0.4329: real time      0.4345
  RMM-DIIS:  cpu time      1.2925: real time      1.2973
    ORTHCH:  cpu time      0.1134: real time      0.1138
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1238: real time      0.1242
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0445

 eigenvalue-minimisations  :   718
 total energy-change (2. order) : 0.1113803E-04  (-0.2872024E-04)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8859843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5974
  2.0902  1.0360  0.1937  0.1276  0.0590  0.0780

  free energy =  -0.581297721939E+03  energy without entropy=  -0.581279814313E+03


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0097: real time      0.0098
    EDDIAG:  cpu time      0.4282: real time      0.4298
  RMM-DIIS:  cpu time      1.1588: real time      1.1630
    ORTHCH:  cpu time      0.1045: real time      0.1049
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1239: real time      0.1244
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.8867: real time      1.8938

 eigenvalue-minimisations  :   646
 total energy-change (2. order) : 0.4796426E-04  (-0.1581587E-04)
 number of electron     519.9999629 magnetization 
 augmentation part      175.9033334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  2.2972  1.2326  0.2875  0.1734  0.1215  0.0591  0.0759

  free energy =  -0.581297673975E+03  energy without entropy=  -0.581279279600E+03


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0601
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4724: real time      0.4742
  RMM-DIIS:  cpu time      1.0562: real time      1.0599
    ORTHCH:  cpu time      0.1012: real time      0.1016
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1244: real time      0.1249
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8216: real time      1.8328

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.2184254E-04  (-0.1004096E-04)
 number of electron     519.9999629 magnetization 
 augmentation part      175.9008380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5906
  2.4601  1.3156  0.3515  0.1994  0.1467  0.1166  0.0590  0.0756

  free energy =  -0.581297652133E+03  energy without entropy=  -0.581279491897E+03


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4321: real time      0.4337
  RMM-DIIS:  cpu time      0.8784: real time      0.8820
    ORTHCH:  cpu time      0.1187: real time      0.1191
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1246: real time      0.1250
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.6268: real time      1.6336

 eigenvalue-minimisations  :   495
 total energy-change (2. order) : 0.3855339E-04  (-0.4715193E-05)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8951115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  2.4979  1.2594  0.4472  0.2730  0.1782  0.1322  0.0590  0.1021  0.0749

  free energy =  -0.581297613579E+03  energy without entropy=  -0.581279304451E+03


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0614
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4469: real time      0.4487
  RMM-DIIS:  cpu time      0.7034: real time      0.7061
    ORTHCH:  cpu time      0.1561: real time      0.1567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1332: real time      0.1338
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5131: real time      1.5196

 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.1475089E-04  (-0.1659721E-05)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8939562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5217
  2.5052  1.2086  0.5201  0.3035  0.1833  0.1476  0.0590  0.1213  0.0747  0.0934

  free energy =  -0.581297598828E+03  energy without entropy=  -0.581279331922E+03


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4424: real time      0.4444
  RMM-DIIS:  cpu time      0.6686: real time      0.6711
    ORTHCH:  cpu time      0.1060: real time      0.1065
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2945: real time      1.3002

 eigenvalue-minimisations  :   333
 total energy-change (2. order) : 0.5457834E-05  (-0.7829028E-06)
 number of electron     519.9999629 magnetization 
 augmentation part      175.8939562 magnetization 

  free energy =  -0.581297593370E+03  energy without entropy=  -0.581279353259E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.488   7.636
    2        0.610   0.536   6.496   7.641
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.493   7.638
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.501   7.642
   13        0.603   0.542   6.491   7.636
   14        0.603   0.542   6.493   7.639
   15        0.610   0.536   6.494   7.640
   16        0.609   0.535   6.499   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.591   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.589   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.592   8.042
   49        0.627   0.566   6.546   7.739
   50        0.619   0.560   6.536   7.716
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.534   7.715
   55        0.627   0.562   6.545   7.734
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.733
   59        0.620   0.560   6.537   7.716
   60        0.619   0.560   6.534   7.714
   61        0.588   0.644   6.521   7.753
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.734
   65        1.224   2.742   0.000   3.966
   66        0.630   0.082   0.000   0.712
   67        0.635   0.084   0.000   0.720
   68        0.630   0.082   0.000   0.712
--------------------------------------------------
tot         43.194  45.866 418.997 508.057
 
    CHARGE:  cpu time      0.1256: real time      0.1261
    FORLOC:  cpu time      0.0313: real time      0.0314
    FORNL :  cpu time      0.5220: real time      0.5240
    STRESS:  cpu time      1.5354: real time      1.5409
    FORCOR:  cpu time      0.0625: real time      0.0627
    FORHAR:  cpu time      0.0264: real time      0.0265
    MIXING:  cpu time      0.0020: real time      0.0021
    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  1070.56541  1070.56541  1070.56541
  Ewald   79514.11763 79515.15050************     0.03759     0.80971    -0.64899
  Hartree 87042.80071 87042.94381-85488.00435     0.03341     0.24093    -0.14886
  E(xc)   -2444.65988 -2444.65777 -2435.25345    -0.00129     0.00557     0.00430
  Local  ************************180098.08765    -0.07555    -0.90119     0.63868
  n-local   691.64244   691.61787   587.99832     0.00946     0.02172    -0.06725
  augment  2919.09521  2919.09313  2844.86454    -0.00122    -0.01031     0.01045
  Kinetic  6136.32720  6136.23869  6074.89210     0.05294    -0.25620     0.11498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.17915   -66.95387   -52.27368     0.05534    -0.08977    -0.09671
  in kB     -59.89946   -59.69859   -46.60919     0.04934    -0.08004    -0.08623
  external pressure =      -55.40 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29759337 eV

  energy  without entropy=     -581.27935326  energy(sigma->0) =     -581.28847331
 
 d Force = 0.4838521E-04[-0.309E-02, 0.318E-02]  d Energy =-0.1285893E-04 0.612E-04
 d Force =-0.5263744E+01[-0.526E+01,-0.526E+01]  d Ewald  =-0.5264113E+01 0.370E-03


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


    POTLOK:  cpu time      0.0689: real time      0.0691


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


 Finite differences progress:
  Degree of freedom:   9/ 12
  Displacement:        2/  2
  Total:              18/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0642: real time      0.0712
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.4027: real time      3.3968
     LOOP+:  cpu time     26.6297: real time     30.8389


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0557: real time      0.0564
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time      2.6174: real time      3.7360
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1234: real time      0.1239
    MIXING:  cpu time      0.0073: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time      2.8139: real time      3.9339

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.1793736E-02  (-0.1618642E-01)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8909550 magnetization 

  free energy =  -0.581295805092E+03  energy without entropy=  -0.581277562944E+03


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.4183: real time      0.4199
  RMM-DIIS:  cpu time      1.1052: real time      1.1093
    ORTHCH:  cpu time      0.1337: real time      0.1342
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1212: real time      0.1217
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8563: real time      1.8638

 eigenvalue-minimisations  :   650
 total energy-change (2. order) : 0.2847964E-03  (-0.2483180E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8838147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  0.5697

  free energy =  -0.581295520296E+03  energy without entropy=  -0.581277475202E+03


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0806
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.5361: real time      0.5381
  RMM-DIIS:  cpu time      1.1428: real time      1.1475
    ORTHCH:  cpu time      0.1082: real time      0.1086
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1226: real time      0.1231
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0021: real time      2.0104

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1427901E-02  (-0.2335591E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9052832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  1.4670  0.0991

  free energy =  -0.581296948197E+03  energy without entropy=  -0.581278836670E+03


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4204: real time      0.4221
  RMM-DIIS:  cpu time      1.1122: real time      1.1164
    ORTHCH:  cpu time      0.1195: real time      0.1199
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1274: real time      0.1279
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8578: real time      1.8653

 eigenvalue-minimisations  :   686
 total energy-change (2. order) : 0.1422103E-03  (-0.1346234E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8886887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5815
  1.5224  0.1485  0.0737

  free energy =  -0.581296805986E+03  energy without entropy=  -0.581279109473E+03


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0094: real time      0.0095
    EDDIAG:  cpu time      0.4283: real time      0.4301
  RMM-DIIS:  cpu time      1.1095: real time      1.1141
    ORTHCH:  cpu time      0.1271: real time      0.1276
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.1331: real time      0.1336
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8772: real time      1.8853

 eigenvalue-minimisations  :   662
 total energy-change (2. order) : 0.1007770E-02  (-0.4782509E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9045319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  1.5413  0.2365  0.1225  0.0622

  free energy =  -0.581295798216E+03  energy without entropy=  -0.581277431103E+03


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4650: real time      0.4668
  RMM-DIIS:  cpu time      1.1456: real time      1.1500
    ORTHCH:  cpu time      0.1149: real time      0.1153
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1194: real time      0.1199
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9166: real time      1.9243

 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.2751728E-03  (-0.2455108E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8872222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6183
  1.3785  1.3785  0.1630  0.1132  0.0585

  free energy =  -0.581295523043E+03  energy without entropy=  -0.581277440834E+03


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4354: real time      0.4372
  RMM-DIIS:  cpu time      1.2368: real time      1.2417
    ORTHCH:  cpu time      0.1186: real time      0.1190
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1353: real time      0.1358
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9985: real time      2.0067

 eigenvalue-minimisations  :   722
 total energy-change (2. order) :-0.1609803E-04  (-0.3143245E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8945655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  1.7633  1.7633  0.1969  0.1313  0.1193  0.0586

  free energy =  -0.581295539141E+03  energy without entropy=  -0.581277097612E+03


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1038
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4642: real time      0.4663
  RMM-DIIS:  cpu time      1.1212: real time      1.1256
    ORTHCH:  cpu time      0.0988: real time      0.0992
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1250: real time      0.1254
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9244: real time      1.9324

 eigenvalue-minimisations  :   663
 total energy-change (2. order) : 0.1373779E-04  (-0.1879082E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8870148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  2.1988  1.6170  0.3350  0.1733  0.0588  0.1121  0.1121

  free energy =  -0.581295525404E+03  energy without entropy=  -0.581277395787E+03


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0663
    SETDIJ:  cpu time      0.0103: real time      0.0103
    EDDIAG:  cpu time      0.4198: real time      0.4214
  RMM-DIIS:  cpu time      1.0601: real time      1.0642
    ORTHCH:  cpu time      0.1183: real time      0.1187
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1185: real time      0.1189
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7915: real time      1.8035

 eigenvalue-minimisations  :   627
 total energy-change (2. order) : 0.3955029E-04  (-0.8577150E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8894884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6080
  2.3895  1.2258  0.5905  0.2208  0.1628  0.0588  0.1077  0.1077

  free energy =  -0.581295485853E+03  energy without entropy=  -0.581277248453E+03


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4191: real time      0.4207
  RMM-DIIS:  cpu time      0.8552: real time      0.8584
    ORTHCH:  cpu time      0.1272: real time      0.1278
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1252: real time      0.1256
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5978: real time      1.6041

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.1861143E-04  (-0.5285040E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8958049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  2.4431  0.9611  0.9611  0.2566  0.1688  0.0588  0.1209  0.1070  0.1070

  free energy =  -0.581295467242E+03  energy without entropy=  -0.581277146912E+03


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4239: real time      0.4254
  RMM-DIIS:  cpu time      0.6913: real time      0.6939
    ORTHCH:  cpu time      0.1063: real time      0.1067
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1271: real time      0.1275
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.4277: real time      1.4334

 eigenvalue-minimisations  :   353
 total energy-change (2. order) : 0.1250602E-04  (-0.2812311E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8915541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5472
  2.4471  1.0167  1.0167  0.2699  0.2017  0.1603  0.0588  0.1101  0.1101  0.0809

  free energy =  -0.581295454736E+03  energy without entropy=  -0.581277276207E+03


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




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0102: real time      0.0102
    EDDIAG:  cpu time      0.4501: real time      0.4519
  RMM-DIIS:  cpu time      0.6910: real time      0.6936
    ORTHCH:  cpu time      0.1235: real time      0.1240
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3361: real time      1.3415

 eigenvalue-minimisations  :   335
 total energy-change (2. order) : 0.6355498E-05  (-0.8977750E-06)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8915541 magnetization 

  free energy =  -0.581295448380E+03  energy without entropy=  -0.581277188385E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.640
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.640
    6        0.609   0.539   6.490   7.638
    7        0.603   0.542   6.491   7.637
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.496   7.641
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.494   7.639
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.969
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.564   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.969
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.590   8.045
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.045
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.045
   48        0.645   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.535   7.714
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.534   7.715
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.534   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.544   7.732
   59        0.619   0.560   6.536   7.716
   60        0.619   0.560   6.536   7.715
   61        0.588   0.644   6.520   7.751
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.544   7.732
   64        0.627   0.561   6.545   7.733
   65        1.223   2.731   0.000   3.954
   66        0.630   0.082   0.000   0.712
   67        0.631   0.082   0.000   0.712
   68        0.618   0.077   0.000   0.695
--------------------------------------------------
tot         43.176  45.848 418.996 508.020
 
    CHARGE:  cpu time      0.1770: real time      0.1776
    FORLOC:  cpu time      0.0171: real time      0.0171
    FORNL :  cpu time      0.5321: real time      0.5340
    STRESS:  cpu time      1.5929: real time      1.6000
    FORCOR:  cpu time      0.0840: real time      0.0843
    FORHAR:  cpu time      0.0270: real time      0.0271
    MIXING:  cpu time      0.0021: real time      0.0021
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.91730 79511.22981************    -0.37008    -0.34728    -0.94086
  Hartree 87041.90366 87041.59324-85487.54655     0.05157    -0.02906    -0.13675
  E(xc)   -2444.59184 -2444.60059 -2435.19050    -0.00003    -0.00248     0.00448
  Local  ************************180095.21742     0.11372     0.23104     0.77153
  n-local   691.82880   691.79848   588.15021     0.03695     0.02052    -0.04758
  augment  2919.08933  2919.09730  2844.87336    -0.00595     0.00448     0.01275
  Kinetic  6135.82268  6136.10433  6074.46845     0.03279     0.06346     0.11018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.46981   -67.27072   -52.32638    -0.14103    -0.05930    -0.22625
  in kB     -60.15863   -59.98111   -46.65618    -0.12575    -0.05287    -0.20174
  external pressure =      -55.60 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29544838 eV

  energy  without entropy=     -581.27718838  energy(sigma->0) =     -581.28631838
 
 d Force =-0.2142284E-02[-0.596E-02, 0.168E-02]  d Energy =-0.2144990E-02 0.271E-05
 d Force = 0.3561243E+01[ 0.355E+01, 0.357E+01]  d Ewald  = 0.3561282E+01-0.395E-04


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


    POTLOK:  cpu time      0.1085: real time      0.1090


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


 Finite differences progress:
  Degree of freedom:  10/ 12
  Displacement:        1/  2
  Total:              19/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0654: real time      0.0725
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.4708: real time      3.7269
     LOOP+:  cpu time     25.5162: real time     30.0003


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0534: real time      0.0540
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time      2.6402: real time      3.7486
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1754: real time      0.1761
    MIXING:  cpu time      0.0068: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      2.8855: real time      3.9954

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.6690126E-03  (-0.3430686E-01)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9033280 magnetization 

  free energy =  -0.581296123748E+03  energy without entropy=  -0.581277800786E+03


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4308: real time      0.4327
  RMM-DIIS:  cpu time      1.1520: real time      1.1567
    ORTHCH:  cpu time      0.1115: real time      0.1120
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1197: real time      0.1202
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8933: real time      1.9015

 eigenvalue-minimisations  :   657
 total energy-change (2. order) : 0.9293993E-03  (-0.4801224E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8759430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8602
  0.8602

  free energy =  -0.581295194349E+03  energy without entropy=  -0.581277306454E+03


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0679
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4430: real time      0.4448
  RMM-DIIS:  cpu time      1.1878: real time      1.1928
    ORTHCH:  cpu time      0.1090: real time      0.1095
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1286: real time      0.1291
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9463: real time      1.9567

 eigenvalue-minimisations  :   689
 total energy-change (2. order) :-0.6475560E-02  (-0.5126733E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9969713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8215
  1.5660  0.0770

  free energy =  -0.581301669909E+03  energy without entropy=  -0.581283011811E+03


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4940: real time      0.4959
  RMM-DIIS:  cpu time      1.1825: real time      1.1872
    ORTHCH:  cpu time      0.1207: real time      0.1212
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1238: real time      0.1243
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9930: real time      2.0012

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.4020720E-02  (-0.3437904E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9118526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  1.6891  0.1487  0.0580

  free energy =  -0.581297649189E+03  energy without entropy=  -0.581279772612E+03


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4290: real time      0.4307
  RMM-DIIS:  cpu time      1.1715: real time      1.1755
    ORTHCH:  cpu time      0.1261: real time      0.1266
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1269: real time      0.1274
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9329: real time      1.9401

 eigenvalue-minimisations  :   667
 total energy-change (2. order) : 0.2356477E-02  (-0.1314757E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8986380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5354
  1.6695  0.2998  0.1142  0.0580

  free energy =  -0.581295292712E+03  energy without entropy=  -0.581276872308E+03


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0095: real time      0.0096
    EDDIAG:  cpu time      0.4406: real time      0.4840
  RMM-DIIS:  cpu time      1.2231: real time      1.2273
    ORTHCH:  cpu time      0.1063: real time      0.1067
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1294
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9702: real time      2.0192

 eigenvalue-minimisations  :   699
 total energy-change (2. order) : 0.8220339E-04  (-0.5124269E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8893471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  1.5846  0.8073  0.1554  0.0578  0.0897

  free energy =  -0.581295210509E+03  energy without entropy=  -0.581277289906E+03


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4334: real time      0.4352
  RMM-DIIS:  cpu time      1.2521: real time      1.2568
    ORTHCH:  cpu time      0.1009: real time      0.1013
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1233: real time      0.1238
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9883: real time      1.9964

 eigenvalue-minimisations  :   708
 total energy-change (2. order) :-0.3792619E-04  (-0.4539405E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9041058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  1.6770  1.6770  0.2196  0.1335  0.0578  0.0807

  free energy =  -0.581295248435E+03  energy without entropy=  -0.581276927426E+03


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0799
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.4299: real time      0.4317
  RMM-DIIS:  cpu time      1.2263: real time      1.2313
    ORTHCH:  cpu time      0.1044: real time      0.1048
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1240: real time      0.1244
    MIXING:  cpu time      0.0123: real time      0.0123
    --------------------------------------------
      LOOP:  cpu time      1.9862: real time      1.9947

 eigenvalue-minimisations  :   713
 total energy-change (2. order) : 0.3423206E-04  (-0.4832475E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8846514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6255
  1.9874  1.5597  0.3941  0.1776  0.1252  0.0579  0.0764

  free energy =  -0.581295214203E+03  energy without entropy=  -0.581276975603E+03


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0707
    SETDIJ:  cpu time      0.0101: real time      0.0101
    EDDIAG:  cpu time      0.4305: real time      0.4324
  RMM-DIIS:  cpu time      1.2062: real time      1.2108
    ORTHCH:  cpu time      0.1026: real time      0.1031
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1204: real time      0.1209
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9394: real time      1.9516

 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.7800828E-04  (-0.1907547E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8922800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  2.2814  1.3169  0.5519  0.2347  0.1496  0.1250  0.0579  0.0765

  free energy =  -0.581295136195E+03  energy without entropy=  -0.581277121146E+03


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0655
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4265: real time      0.4282
  RMM-DIIS:  cpu time      1.0895: real time      1.0936
    ORTHCH:  cpu time      0.1144: real time      0.1149
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.1246: real time      0.1250
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8317: real time      1.8431

 eigenvalue-minimisations  :   626
 total energy-change (2. order) : 0.3502395E-04  (-0.1036191E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8995792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  2.3554  0.9629  0.9629  0.2862  0.1782  0.0579  0.0760  0.1282  0.1127

  free energy =  -0.581295101171E+03  energy without entropy=  -0.581276605440E+03


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0795
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4298: real time      0.4316
  RMM-DIIS:  cpu time      0.8712: real time      0.8744
    ORTHCH:  cpu time      0.1037: real time      0.1041
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1247: real time      0.1252
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6284

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.4012029E-04  (-0.6023166E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8952073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5348
  2.3647  0.9817  0.9817  0.2995  0.2024  0.1598  0.0579  0.1252  0.0758  0.0991

  free energy =  -0.581295061050E+03  energy without entropy=  -0.581276897527E+03


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0652
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4253: real time      0.4270
  RMM-DIIS:  cpu time      0.6874: real time      0.6899
    ORTHCH:  cpu time      0.1078: real time      0.1083
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1281: real time      0.1286
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4263: real time      1.4320

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.1521948E-04  (-0.1323467E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8964219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5327
  2.3649  1.0805  1.0805  0.3787  0.3016  0.1756  0.0579  0.1366  0.1206  0.0756
  0.0876

  free energy =  -0.581295045831E+03  energy without entropy=  -0.581276749525E+03


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




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4404: real time      0.4422
  RMM-DIIS:  cpu time      0.6795: real time      0.6822
    ORTHCH:  cpu time      0.1077: real time      0.1082
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3058: real time      1.3116

 eigenvalue-minimisations  :   337
 total energy-change (2. order) : 0.4356443E-05  (-0.7960787E-06)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8964219 magnetization 

  free energy =  -0.581295041474E+03  energy without entropy=  -0.581276784855E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.490   7.638
    2        0.610   0.536   6.495   7.640
    3        0.609   0.539   6.488   7.636
    4        0.609   0.535   6.499   7.643
    5        0.610   0.536   6.495   7.640
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.492   7.637
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.501   7.642
   13        0.603   0.542   6.493   7.638
   14        0.603   0.542   6.493   7.638
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.499   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.590   8.045
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.045
   48        0.644   0.805   6.592   8.042
   49        0.627   0.566   6.545   7.739
   50        0.620   0.560   6.535   7.715
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.546   7.739
   54        0.625   0.556   6.534   7.715
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.546   7.739
   58        0.627   0.561   6.545   7.732
   59        0.620   0.560   6.536   7.716
   60        0.620   0.560   6.536   7.716
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.734
   65        1.225   2.745   0.000   3.970
   66        0.631   0.082   0.000   0.713
   67        0.630   0.082   0.000   0.712
   68        0.643   0.087   0.000   0.730
--------------------------------------------------
tot         43.203  45.870 419.000 508.073
 
    CHARGE:  cpu time      0.1278: real time      0.1283
    FORLOC:  cpu time      0.0319: real time      0.0321
    FORNL :  cpu time      0.5472: real time      0.5494
    STRESS:  cpu time      1.6214: real time      1.6280
    FORCOR:  cpu time      0.0688: real time      0.0691
    FORHAR:  cpu time      0.0263: real time      0.0264
    MIXING:  cpu time      0.0022: real time      0.0022
    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  1070.56541  1070.56541  1070.56541
  Ewald   79511.75375 79512.62963************     0.53595     0.52009    -0.29012
  Hartree 87041.83557 87042.17210-85486.76310    -0.00299     0.05419    -0.13776
  E(xc)   -2444.69221 -2444.68272 -2435.27516    -0.00174     0.00103     0.00498
  Local  ************************180093.88487    -0.30149    -0.41313     0.43937
  n-local   691.53572   691.55742   587.90040    -0.02435    -0.01677    -0.08360
  augment  2919.12343  2919.10213  2844.87176    -0.00428    -0.00406     0.00528
  Kinetic  6136.79020  6136.36770  6074.80755     0.02593    -0.07254     0.09813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.71466   -67.07082   -52.23579     0.22704     0.06882     0.03628
  in kB     -59.48530   -59.80287   -46.57540     0.20244     0.06136     0.03235
  external pressure =      -55.29 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29504147 eV

  energy  without entropy=     -581.27678485  energy(sigma->0) =     -581.28591316
 
 d Force =-0.6784229E-03[-0.133E-01, 0.119E-01]  d Energy =-0.4069059E-03-0.272E-03
 d Force =-0.1872989E+01[-0.190E+01,-0.184E+01]  d Ewald  =-0.1872921E+01-0.677E-04


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


    POTLOK:  cpu time      0.0703: real time      0.0707


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


 Finite differences progress:
  Degree of freedom:  10/ 12
  Displacement:        2/  2
  Total:              20/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.1024: real time      0.1102
    FEWALD:  cpu time      0.0028: real time      0.0028
    ORTHCH:  cpu time      0.7950: real time      3.6566
     LOOP+:  cpu time     28.1569: real time     32.2912


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time      2.9040: real time      4.4426
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1249: real time      0.1254
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1012: real time      4.6410

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.2644426E-02  (-0.1773588E-01)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8862999 magnetization 

  free energy =  -0.581297690257E+03  energy without entropy=  -0.581279494083E+03


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0614
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.4418: real time      0.4435
  RMM-DIIS:  cpu time      1.1776: real time      1.1820
    ORTHCH:  cpu time      0.1226: real time      0.1231
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1745: real time      0.1752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      2.0018

 eigenvalue-minimisations  :   663
 total energy-change (2. order) : 0.5141933E-03  (-0.3481637E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9028940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.4943

  free energy =  -0.581297176063E+03  energy without entropy=  -0.581278812014E+03


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0100: real time      0.0101
    EDDIAG:  cpu time      0.4428: real time      0.4447
  RMM-DIIS:  cpu time      1.1922: real time      1.1983
    ORTHCH:  cpu time      0.1121: real time      0.1127
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1337: real time      0.1341
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9541: real time      1.9638

 eigenvalue-minimisations  :   674
 total energy-change (2. order) :-0.2290030E-02  (-0.2955696E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8623446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  1.5118  0.0880

  free energy =  -0.581299466094E+03  energy without entropy=  -0.581282893747E+03


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0738
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4840: real time      0.4858
  RMM-DIIS:  cpu time      1.1331: real time      1.1372
    ORTHCH:  cpu time      0.1202: real time      0.1207
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1339: real time      0.1344
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9574: real time      1.9648

 eigenvalue-minimisations  :   689
 total energy-change (2. order) :-0.3847754E-03  (-0.2185132E-03)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9140201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5881
  1.5903  0.1144  0.0597

  free energy =  -0.581299850869E+03  energy without entropy=  -0.581281018301E+03


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0695
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4240: real time      0.4255
  RMM-DIIS:  cpu time      1.1553: real time      1.1594
    ORTHCH:  cpu time      0.1117: real time      0.1121
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1192: real time      0.1196
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8914: real time      1.8985

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.2744551E-02  (-0.9454169E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8791960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5159
  1.5997  0.2955  0.1100  0.0583

  free energy =  -0.581297106318E+03  energy without entropy=  -0.581279229406E+03


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.4649: real time      0.4665
  RMM-DIIS:  cpu time      1.1592: real time      1.1630
    ORTHCH:  cpu time      0.0979: real time      0.0983
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1220: real time      0.1224
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9150: real time      1.9218

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1388841E-03  (-0.3507700E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8968444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5583
  1.4600  1.0168  0.1481  0.1086  0.0582

  free energy =  -0.581296967434E+03  energy without entropy=  -0.581278425585E+03


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.5079: real time      0.5099
  RMM-DIIS:  cpu time      1.2231: real time      1.2279
    ORTHCH:  cpu time      0.1195: real time      0.1200
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1264: real time      0.1269
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0480: real time      2.0566

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.3947439E-04  (-0.3402226E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8868369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  1.7463  1.7463  0.2115  0.0582  0.1051  0.1163

  free energy =  -0.581297006908E+03  energy without entropy=  -0.581279178566E+03


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0604
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4323: real time      0.4341
  RMM-DIIS:  cpu time      1.2377: real time      1.2428
    ORTHCH:  cpu time      0.1191: real time      0.1196
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1231: real time      0.1236
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9803: real time      1.9933

 eigenvalue-minimisations  :   701
 total energy-change (2. order) : 0.1958122E-04  (-0.3206461E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.9031434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  2.1512  1.6013  0.3355  0.1741  0.0583  0.1065  0.1023

  free energy =  -0.581296987327E+03  energy without entropy=  -0.581278430446E+03


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4292: real time      0.4310
  RMM-DIIS:  cpu time      1.1455: real time      1.1497
    ORTHCH:  cpu time      0.1117: real time      0.1121
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1323: real time      0.1329
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8914: real time      1.8991

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.5434090E-04  (-0.1269874E-04)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8940554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5983
  2.2985  1.3752  0.4570  0.2387  0.0583  0.1516  0.1085  0.0991

  free energy =  -0.581296932986E+03  energy without entropy=  -0.581278865694E+03


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.5739: real time      0.5760
  RMM-DIIS:  cpu time      0.9138: real time      0.9171
    ORTHCH:  cpu time      0.1263: real time      0.1268
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1262: real time      0.1266
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8213

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.2253581E-04  (-0.5131622E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8900584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  2.3504  0.9765  0.9765  0.2963  0.1784  0.0583  0.1277  0.1089  0.0966

  free energy =  -0.581296910450E+03  energy without entropy=  -0.581278565738E+03


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0617
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.4348: real time      0.4363
  RMM-DIIS:  cpu time      0.6905: real time      0.6927
    ORTHCH:  cpu time      0.1049: real time      0.1053
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1266: real time      0.1270
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4265: real time      1.4362

 eigenvalue-minimisations  :   358
 total energy-change (2. order) : 0.1495930E-04  (-0.3651969E-05)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8906942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  2.3563  1.0519  1.0519  0.3062  0.2344  0.1671  0.0583  0.1172  0.1083  0.0954

  free energy =  -0.581296895491E+03  energy without entropy=  -0.581278690661E+03


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




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0653
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4751: real time      0.4768
  RMM-DIIS:  cpu time      0.6710: real time      0.6733
    ORTHCH:  cpu time      0.1591: real time      0.1597
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3802: real time      1.3854

 eigenvalue-minimisations  :   334
 total energy-change (2. order) : 0.3847490E-05  (-0.7932416E-06)
 number of electron     519.9999626 magnetization 
 augmentation part      175.8906942 magnetization 

  free energy =  -0.581296891644E+03  energy without entropy=  -0.581278625438E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.496   7.641
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.493   7.638
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.640
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.493   7.638
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.561   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.592   8.041
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.592   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.589   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.645   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.536   7.716
   51        0.625   0.556   6.535   7.715
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.535   7.716
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.534   7.715
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.733
   59        0.620   0.560   6.536   7.715
   60        0.619   0.560   6.536   7.715
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.562   6.546   7.734
   65        1.223   2.734   0.000   3.957
   66        0.631   0.082   0.000   0.713
   67        0.630   0.082   0.000   0.712
   68        0.622   0.079   0.000   0.701
--------------------------------------------------
tot         43.180  45.852 418.996 508.029
 
    CHARGE:  cpu time      0.1268: real time      0.1272
    FORLOC:  cpu time      0.0166: real time      0.0167
    FORNL :  cpu time      0.5393: real time      0.5413
    STRESS:  cpu time      1.5698: real time      1.5755
    FORCOR:  cpu time      0.0677: real time      0.0680
    FORHAR:  cpu time      0.0268: real time      0.0269
    MIXING:  cpu time      0.0022: real time      0.0022
    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  1070.56541  1070.56541  1070.56541
  Ewald   79510.80507 79512.56493************     0.30371     0.15605    -1.04800
  Hartree 87039.95027 87040.32655-85485.74480     0.17453     0.04570    -0.17996
  E(xc)   -2444.62052 -2444.61143 -2435.20258     0.00338     0.00173     0.00327
  Local  ************************180093.33590    -0.50376    -0.20098     0.92983
  n-local   691.77805   691.76030   588.10021     0.02260     0.00278    -0.04588
  augment  2919.10320  2919.08778  2844.84590    -0.01332    -0.00452     0.01174
  Kinetic  6136.28313  6135.88047  6074.48353    -0.14298    -0.06904     0.16933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.31048   -67.29242   -52.36785    -0.15584    -0.06829    -0.15966
  in kB     -60.01657   -60.00046   -46.69315    -0.13896    -0.06089    -0.14236
  external pressure =      -55.57 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29689164 eV

  energy  without entropy=     -581.27862544  energy(sigma->0) =     -581.28775854
 
 d Force = 0.2021352E-02[-0.613E-02, 0.102E-01]  d Energy = 0.1850169E-02 0.171E-03
 d Force = 0.1537459E+01[ 0.151E+01, 0.156E+01]  d Ewald  = 0.1537276E+01 0.184E-03


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


    POTLOK:  cpu time      0.0697: real time      0.0701


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


 Finite differences progress:
  Degree of freedom:  11/ 12
  Displacement:        1/  2
  Total:              21/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0658: real time      0.0716
    FEWALD:  cpu time      0.0018: real time      0.0018
    ORTHCH:  cpu time      0.4216: real time      3.8661
     LOOP+:  cpu time     26.2942: real time     31.3947


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0518: real time      0.0525
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time      2.7002: real time      3.8124
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1277: real time      0.1281
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      2.8972: real time      4.0106

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.8030622E-04  (-0.3173508E-01)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8980746 magnetization 

  free energy =  -0.581296975797E+03  energy without entropy=  -0.581278689783E+03


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0600
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4472: real time      0.4489
  RMM-DIIS:  cpu time      1.1048: real time      1.1089
    ORTHCH:  cpu time      0.1205: real time      0.1209
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1305: real time      0.1309
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8719: real time      1.8822

 eigenvalue-minimisations  :   631
 total energy-change (2. order) : 0.3143328E-03  (-0.2331703E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8889313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2418
  1.2418

  free energy =  -0.581296661465E+03  energy without entropy=  -0.581278529543E+03


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0622
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4577: real time      0.4596
  RMM-DIIS:  cpu time      1.2081: real time      1.2128
    ORTHCH:  cpu time      0.1082: real time      0.1087
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1305
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9781: real time      1.9866

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.4269928E-02  (-0.3581271E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9512123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9026
  1.7285  0.0767

  free energy =  -0.581300931392E+03  energy without entropy=  -0.581281943127E+03


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0691
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4424: real time      0.4442
  RMM-DIIS:  cpu time      1.2169: real time      1.2214
    ORTHCH:  cpu time      0.1030: real time      0.1034
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1287
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9672: real time      1.9796

 eigenvalue-minimisations  :   698
 total energy-change (2. order) : 0.2942459E-02  (-0.1953447E-03)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8818544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  1.8555  0.1610  0.0573

  free energy =  -0.581297988933E+03  energy without entropy=  -0.581280314511E+03


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0605
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4809: real time      0.4824
  RMM-DIIS:  cpu time      1.2061: real time      1.2099
    ORTHCH:  cpu time      0.0995: real time      0.0998
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1222: real time      0.1226
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9771: real time      1.9877

 eigenvalue-minimisations  :   671
 total energy-change (2. order) : 0.1177963E-02  (-0.8717660E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.9033609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5803
  1.8536  0.2793  0.1303  0.0579

  free energy =  -0.581296810970E+03  energy without entropy=  -0.581278280460E+03


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.7301: real time      0.7327
  RMM-DIIS:  cpu time      1.2318: real time      1.2357
    ORTHCH:  cpu time      0.1171: real time      0.1176
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1287: real time      0.1291
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2862: real time      2.2943

 eigenvalue-minimisations  :   707
 total energy-change (2. order) : 0.6811993E-04  (-0.3195693E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8902847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  1.7840  0.9233  0.1735  0.0578  0.1046

  free energy =  -0.581296742850E+03  energy without entropy=  -0.581278792383E+03


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4396: real time      0.4413
  RMM-DIIS:  cpu time      1.2747: real time      1.2787
    ORTHCH:  cpu time      0.1007: real time      0.1011
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1254: real time      0.1258
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0197: real time      2.0269

 eigenvalue-minimisations  :   701
 total energy-change (2. order) :-0.9188974E-05  (-0.2798066E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8965458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  1.7215  1.7215  0.2326  0.1488  0.0578  0.0953

  free energy =  -0.581296752039E+03  energy without entropy=  -0.581278199904E+03


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.4226: real time      0.4241
  RMM-DIIS:  cpu time      1.1963: real time      1.2006
    ORTHCH:  cpu time      0.1260: real time      0.1265
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1377: real time      0.1383
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9533: real time      1.9609

 eigenvalue-minimisations  :   691
 total energy-change (2. order) :-0.9617172E-05  (-0.2280408E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8885358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  2.1875  1.6460  0.3537  0.1847  0.0578  0.1261  0.0898

  free energy =  -0.581296761656E+03  energy without entropy=  -0.581278732693E+03


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4396: real time      0.4412
  RMM-DIIS:  cpu time      1.1829: real time      1.1869
    ORTHCH:  cpu time      0.1189: real time      0.1194
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1277: real time      0.1282
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9422: real time      1.9495

 eigenvalue-minimisations  :   653
 total energy-change (2. order) : 0.2123245E-04  (-0.1119775E-04)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8937755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6030
  2.3125  1.4362  0.4694  0.2093  0.1489  0.0578  0.1049  0.0853

  free energy =  -0.581296740424E+03  energy without entropy=  -0.581278521098E+03


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0094: real time      0.0094
    EDDIAG:  cpu time      0.4520: real time      0.4537
  RMM-DIIS:  cpu time      1.0053: real time      1.0089
    ORTHCH:  cpu time      0.1255: real time      0.1260
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1315: real time      0.1319
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.7866: real time      1.7934

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.1253446E-04  (-0.5455156E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8968127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5649
  2.3889  1.1001  0.7819  0.2831  0.1747  0.1269  0.0578  0.0952  0.0752

  free energy =  -0.581296727889E+03  energy without entropy=  -0.581278404866E+03


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




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4410: real time      0.4426
  RMM-DIIS:  cpu time      0.7784: real time      0.7813
    ORTHCH:  cpu time      0.1465: real time      0.1470
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1263: real time      0.1267
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5717: real time      1.5780

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2097170E-04  (-0.3666387E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8945326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  2.3964  0.9696  0.9696  0.3121  0.2036  0.1646  0.1225  0.0578  0.0915  0.0675

  free energy =  -0.581296706918E+03  energy without entropy=  -0.581278493928E+03


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




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.4356: real time      0.4373
  RMM-DIIS:  cpu time      0.7018: real time      0.7043
    ORTHCH:  cpu time      0.1020: real time      0.1024
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1279: real time      0.1284
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4391: real time      1.4448

 eigenvalue-minimisations  :   339
 total energy-change (2. order) : 0.1561580E-04  (-0.1121551E-05)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8944411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5234
  2.4046  0.9804  0.9804  0.4524  0.2668  0.1856  0.1538  0.1186  0.0578  0.0910
  0.0659

  free energy =  -0.581296691302E+03  energy without entropy=  -0.581278430426E+03


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




--------------------------------------- Iteration     23(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4283: real time      0.4299
  RMM-DIIS:  cpu time      0.6838: real time      0.6866
    ORTHCH:  cpu time      0.1282: real time      0.1288
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3097: real time      1.3152

 eigenvalue-minimisations  :   329
 total energy-change (2. order) : 0.4972266E-05  (-0.4456204E-06)
 number of electron     519.9999625 magnetization 
 augmentation part      175.8944411 magnetization 

  free energy =  -0.581296686330E+03  energy without entropy=  -0.581278424155E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.640
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.499   7.643
    5        0.610   0.536   6.495   7.640
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.492   7.637
    8        0.609   0.535   6.499   7.643
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.493   7.638
   14        0.603   0.542   6.493   7.638
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.631   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.591   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.546   7.739
   50        0.619   0.560   6.535   7.715
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.546   7.739
   54        0.625   0.556   6.534   7.715
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.733
   59        0.620   0.560   6.536   7.716
   60        0.620   0.560   6.536   7.716
   61        0.588   0.644   6.520   7.752
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.733
   65        1.224   2.743   0.000   3.967
   66        0.630   0.082   0.000   0.712
   67        0.631   0.082   0.000   0.713
   68        0.638   0.085   0.000   0.723
--------------------------------------------------
tot         43.198  45.866 418.999 508.062
 
    CHARGE:  cpu time      0.1703: real time      0.1709
    FORLOC:  cpu time      0.0322: real time      0.0323
    FORNL :  cpu time      0.5437: real time      0.5459
    STRESS:  cpu time      1.6078: real time      1.6143
    FORCOR:  cpu time      0.0626: real time      0.0629
    FORHAR:  cpu time      0.0273: real time      0.0274
    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  1070.56541  1070.56541  1070.56541
  Ewald   79512.89445 79511.25821************    -0.17006    -0.01450    -0.18103
  Hartree 87041.70666 87041.39422-85486.49564    -0.11677    -0.03777    -0.08697
  E(xc)   -2444.66615 -2444.67553 -2435.25774    -0.00501    -0.00290     0.00687
  Local  ************************180093.73135     0.31123     0.05938     0.27602
  n-local   691.58851   691.60341   587.94243    -0.01395     0.00277    -0.08322
  augment  2919.10649  2919.11391  2844.86635     0.00156     0.00357     0.00280
  Kinetic  6136.31466  6136.62023  6074.73415     0.16271     0.06151     0.03207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -66.90831   -67.06084   -52.26441     0.16970     0.07204    -0.03346
  in kB     -59.65797   -59.79397   -46.60092     0.15131     0.06424    -0.02984
  external pressure =      -55.35 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29668633 eV

  energy  without entropy=     -581.27842415  energy(sigma->0) =     -581.28755524
 
 d Force =-0.2227154E-03[-0.662E-02, 0.618E-02]  d Energy =-0.2053141E-03-0.174E-04
 d Force =-0.1182979E+01[-0.118E+01,-0.119E+01]  d Ewald  =-0.1183362E+01 0.383E-03


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


    POTLOK:  cpu time      0.0846: real time      0.0850


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


 Finite differences progress:
  Degree of freedom:  11/ 12
  Displacement:        2/  2
  Total:              22/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0688: real time      0.0750
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.4943: real time      3.4831
     LOOP+:  cpu time     28.1348: real time     32.3557


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0568: real time      0.0576
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time      2.7911: real time      3.8908
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1276: real time      0.1281
    MIXING:  cpu time      0.0126: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      2.9985: real time      4.0997

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1202828E-02  (-0.1616755E-01)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8928571 magnetization 

  free energy =  -0.581297894129E+03  energy without entropy=  -0.581279632861E+03


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0665
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.4447: real time      0.4466
  RMM-DIIS:  cpu time      1.1275: real time      1.1318
    ORTHCH:  cpu time      0.1230: real time      0.1235
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1296: real time      0.1301
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9084: real time      1.9160

 eigenvalue-minimisations  :   610
 total energy-change (2. order) : 0.2416831E-03  (-0.1613145E-03)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8836310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8802
  0.8802

  free energy =  -0.581297652446E+03  energy without entropy=  -0.581279580731E+03


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4399: real time      0.4416
  RMM-DIIS:  cpu time      1.2249: real time      1.2293
    ORTHCH:  cpu time      0.0995: real time      0.0999
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1236: real time      0.1240
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9597: real time      1.9674

 eigenvalue-minimisations  :   691
 total energy-change (2. order) :-0.2110210E-02  (-0.2006671E-03)
 number of electron     519.9999624 magnetization 
 augmentation part      175.9346738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  1.5502  0.0841

  free energy =  -0.581299762656E+03  energy without entropy=  -0.581280958334E+03


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.4244: real time      0.4261
  RMM-DIIS:  cpu time      1.2116: real time      1.2163
    ORTHCH:  cpu time      0.1068: real time      0.1072
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1519: real time      0.1525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9734: real time      1.9814

 eigenvalue-minimisations  :   691
 total energy-change (2. order) : 0.1004164E-02  (-0.1298373E-03)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8885956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  1.7093  0.1598  0.0603

  free energy =  -0.581298758492E+03  energy without entropy=  -0.581280806989E+03


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0100: real time      0.0100
    EDDIAG:  cpu time      0.4270: real time      0.4287
  RMM-DIIS:  cpu time      1.1329: real time      1.1369
    ORTHCH:  cpu time      0.1008: real time      0.1012
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1260: real time      0.1264
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8583: real time      1.8655

 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.1029318E-02  (-0.6087273E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8979114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5438
  1.7197  0.2759  0.1207  0.0587

  free energy =  -0.581297729173E+03  energy without entropy=  -0.581279398862E+03


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0657
    SETDIJ:  cpu time      0.0100: real time      0.0100
    EDDIAG:  cpu time      0.4218: real time      0.4235
  RMM-DIIS:  cpu time      1.1656: real time      1.1703
    ORTHCH:  cpu time      0.1188: real time      0.1192
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1224: real time      0.1230
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9073: real time      1.9153

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.6106629E-04  (-0.2327456E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8887997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  1.6937  0.8214  0.1794  0.0584  0.0968

  free energy =  -0.581297668107E+03  energy without entropy=  -0.581279587146E+03


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0683
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.4213: real time      0.4232
  RMM-DIIS:  cpu time      1.1611: real time      1.1657
    ORTHCH:  cpu time      0.1166: real time      0.1171
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1226: real time      0.1231
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8971: real time      1.9099

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.2341307E-04  (-0.1817325E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8992796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  1.6101  1.6101  0.2060  0.1531  0.0584  0.0933

  free energy =  -0.581297691520E+03  energy without entropy=  -0.581279123711E+03


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0703
    SETDIJ:  cpu time      0.0100: real time      0.0101
    EDDIAG:  cpu time      0.4202: real time      0.4218
  RMM-DIIS:  cpu time      1.1354: real time      1.1398
    ORTHCH:  cpu time      0.1269: real time      0.1274
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1202: real time      0.1206
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8858: real time      1.8937

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.1478573E-04  (-0.1520569E-04)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8865012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  2.1236  1.3926  0.4291  0.1885  0.0584  0.1224  0.0876

  free energy =  -0.581297676735E+03  energy without entropy=  -0.581279713181E+03


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




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.5280: real time      0.5300
  RMM-DIIS:  cpu time      1.0190: real time      1.0226
    ORTHCH:  cpu time      0.1019: real time      0.1023
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1749: real time      0.1756
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8973: real time      1.9046

 eigenvalue-minimisations  :   599
 total energy-change (2. order) : 0.2035031E-04  (-0.7792403E-05)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8912635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6046
  2.3416  1.2297  0.6181  0.2154  0.1694  0.0584  0.1170  0.0868

  free energy =  -0.581297656384E+03  energy without entropy=  -0.581279323690E+03


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




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0578
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.4156: real time      0.4172
  RMM-DIIS:  cpu time      0.8034: real time      0.8063
    ORTHCH:  cpu time      0.1042: real time      0.1047
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1238: real time      0.1243
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5171: real time      1.5232

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1686445E-04  (-0.3262434E-05)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8945019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  2.4046  0.9388  0.9388  0.2662  0.1869  0.0584  0.1384  0.1102  0.0858

  free energy =  -0.581297639520E+03  energy without entropy=  -0.581279423703E+03


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




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0101: real time      0.0102
    EDDIAG:  cpu time      0.4307: real time      0.4326
  RMM-DIIS:  cpu time      0.7069: real time      0.7098
    ORTHCH:  cpu time      0.1228: real time      0.1233
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1553: real time      0.1559
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4886: real time      1.4951

 eigenvalue-minimisations  :   339
 total energy-change (2. order) : 0.1027835E-04  (-0.1579650E-05)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8925707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  2.4110  0.9576  0.9576  0.2915  0.1996  0.1584  0.0584  0.1189  0.0937  0.0839

  free energy =  -0.581297629241E+03  energy without entropy=  -0.581279393602E+03


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




--------------------------------------- Iteration     24(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0537: real time      0.0589
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.4878: real time      0.4898
  RMM-DIIS:  cpu time      0.6659: real time      0.6685
    ORTHCH:  cpu time      0.1164: real time      0.1169
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3343: real time      1.3447

 eigenvalue-minimisations  :   328
 total energy-change (2. order) : 0.3305438E-05  (-0.4704881E-06)
 number of electron     519.9999624 magnetization 
 augmentation part      175.8925707 magnetization 

  free energy =  -0.581297625936E+03  energy without entropy=  -0.581279367749E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.490   7.638
    2        0.610   0.536   6.495   7.640
    3        0.609   0.539   6.489   7.637
    4        0.609   0.535   6.498   7.642
    5        0.610   0.536   6.495   7.641
    6        0.609   0.539   6.489   7.637
    7        0.603   0.542   6.492   7.637
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.641
   11        0.610   0.536   6.495   7.640
   12        0.604   0.537   6.500   7.641
   13        0.603   0.542   6.494   7.639
   14        0.603   0.542   6.492   7.637
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.643
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.631   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.969
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.569   7.968
   30        0.632   0.775   6.562   7.969
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.969
   33        0.641   0.800   6.592   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.593   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.645   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.045
   42        0.645   0.809   6.590   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.593   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.045
   48        0.644   0.805   6.593   8.042
   49        0.627   0.566   6.545   7.739
   50        0.619   0.560   6.535   7.715
   51        0.625   0.556   6.535   7.716
   52        0.627   0.561   6.544   7.732
   53        0.627   0.566   6.545   7.739
   54        0.625   0.556   6.534   7.715
   55        0.627   0.561   6.545   7.733
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.732
   59        0.620   0.560   6.535   7.715
   60        0.619   0.560   6.536   7.716
   61        0.588   0.644   6.520   7.751
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.561   6.545   7.733
   65        1.223   2.735   0.000   3.958
   66        0.631   0.082   0.000   0.713
   67        0.631   0.082   0.000   0.713
   68        0.625   0.080   0.000   0.705
--------------------------------------------------
tot         43.184  45.853 418.996 508.034
 
    CHARGE:  cpu time      0.1245: real time      0.1250
    FORLOC:  cpu time      0.0315: real time      0.0316
    FORNL :  cpu time      0.5310: real time      0.5332
    STRESS:  cpu time      1.5856: real time      1.5920
    FORCOR:  cpu time      0.0608: real time      0.0611
    FORHAR:  cpu time      0.0270: real time      0.0271
    MIXING:  cpu time      0.0021: real time      0.0021
    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  1070.56541  1070.56541  1070.56541
  Ewald   79508.89067 79509.37589************    -0.35510     0.46026    -0.01216
  Hartree 87039.82078 87039.88810-85485.26339    -0.03244     0.13400     0.06157
  E(xc)   -2444.62525 -2444.62380 -2435.21551    -0.00170     0.00239     0.01021
  Local  ************************180089.88487     0.23825    -0.51851    -0.07937
  n-local   691.75241   691.73816   588.08552     0.01466     0.01214    -0.04789
  augment  2919.09118  2919.08463  2844.86399    -0.00693    -0.00406    -0.00094
  Kinetic  6136.26803  6136.17095  6074.38131     0.02960    -0.13545    -0.10931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.24190   -67.21930   -52.38123    -0.11366    -0.04923    -0.17790
  in kB     -59.95541   -59.93526   -46.70508    -0.10134    -0.04390    -0.15862
  external pressure =      -55.53 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29762594 eV

  energy  without entropy=     -581.27936775  energy(sigma->0) =     -581.28849684
 
 d Force = 0.9646096E-03[-0.284E-02, 0.477E-02]  d Energy = 0.9396065E-03 0.250E-04
 d Force = 0.3218700E+01[ 0.321E+01, 0.323E+01]  d Ewald  = 0.3218818E+01-0.119E-03


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


    POTLOK:  cpu time      0.0699: real time      0.0701


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


 Finite differences progress:
  Degree of freedom:  12/ 12
  Displacement:        1/  2
  Total:              23/ 24
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
    WAVPRE:  cpu time      0.0633: real time      0.0721
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.4063: real time      3.7028
     LOOP+:  cpu time     25.5674: real time     30.0790


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time      2.7511: real time      3.8567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1240: real time      0.1245
    MIXING:  cpu time      0.0638: real time      0.0641
    --------------------------------------------
      LOOP:  cpu time      3.0124: real time      4.1194

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.6423042E-04  (-0.3041989E-01)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8880527 magnetization 

  free energy =  -0.581297565011E+03  energy without entropy=  -0.581279367714E+03


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.4293: real time      0.4311
  RMM-DIIS:  cpu time      1.1731: real time      1.1780
    ORTHCH:  cpu time      0.1119: real time      0.1123
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1304: real time      0.1310
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9208: real time      1.9293

 eigenvalue-minimisations  :   670
 total energy-change (2. order) :-0.2444214E-03  (-0.1963954E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9223942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3933
  0.3933

  free energy =  -0.581297809432E+03  energy without entropy=  -0.581279143793E+03


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0583
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.4311: real time      0.4330
  RMM-DIIS:  cpu time      1.1478: real time      1.1525
    ORTHCH:  cpu time      0.1264: real time      0.1269
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1390: real time      0.1395
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9147: real time      1.9231

 eigenvalue-minimisations  :   671
 total energy-change (2. order) :-0.9297449E-03  (-0.1174468E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8672325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7106
  1.3481  0.0730

  free energy =  -0.581298739177E+03  energy without entropy=  -0.581281545297E+03


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0588
    SETDIJ:  cpu time      0.0099: real time      0.0100
    EDDIAG:  cpu time      0.4285: real time      0.4302
  RMM-DIIS:  cpu time      1.4008: real time      1.4057
    ORTHCH:  cpu time      0.1152: real time      0.1156
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1226: real time      0.1230
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1384: real time      2.1466

 eigenvalue-minimisations  :   785
 total energy-change (2. order) :-0.3082316E-03  (-0.2332704E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8731859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  1.8118  0.1447  0.0598

  free energy =  -0.581299047409E+03  energy without entropy=  -0.581281028378E+03


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0661
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.4180: real time      0.4195
  RMM-DIIS:  cpu time      1.2302: real time      1.2343
    ORTHCH:  cpu time      0.0987: real time      0.0990
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1217: real time      0.1221
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9431: real time      1.9532

 eigenvalue-minimisations  :   739
 total energy-change (2. order) : 0.1117522E-02  (-0.1478518E-03)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8772395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5669
  1.8895  0.2133  0.0593  0.1053

  free energy =  -0.581297929887E+03  energy without entropy=  -0.581279718923E+03


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4321: real time      0.4337
  RMM-DIIS:  cpu time      1.1558: real time      1.1601
    ORTHCH:  cpu time      0.1000: real time      0.1004
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1225: real time      0.1232
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8808: real time      1.8882

 eigenvalue-minimisations  :   689
 total energy-change (2. order) : 0.1706044E-03  (-0.4669519E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8889744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  1.9731  0.5119  0.1602  0.0590  0.0848

  free energy =  -0.581297759283E+03  energy without entropy=  -0.581279534926E+03


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.4605: real time      0.4627
  RMM-DIIS:  cpu time      1.2068: real time      1.2119
    ORTHCH:  cpu time      0.1120: real time      0.1125
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1222: real time      0.1228
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9788: real time      1.9877

 eigenvalue-minimisations  :   694
 total energy-change (2. order) : 0.1959929E-04  (-0.2479084E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8873717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  2.0837  0.9227  0.1874  0.1269  0.0589  0.0764

  free energy =  -0.581297739683E+03  energy without entropy=  -0.581279759339E+03


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.4511: real time      0.4531
  RMM-DIIS:  cpu time      1.1100: real time      1.1146
    ORTHCH:  cpu time      0.1104: real time      0.1109
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1231: real time      0.1236
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8759: real time      1.8843

 eigenvalue-minimisations  :   638
 total energy-change (2. order) : 0.4545518E-04  (-0.1449157E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9023277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  2.3243  1.2543  0.3109  0.1688  0.1117  0.0590  0.0725

  free energy =  -0.581297694228E+03  energy without entropy=  -0.581279293035E+03


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




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0618
    SETDIJ:  cpu time      0.0097: real time      0.0097
    EDDIAG:  cpu time      0.4375: real time      0.4395
  RMM-DIIS:  cpu time      1.1540: real time      1.1589
    ORTHCH:  cpu time      0.1148: real time      0.1153
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1293: real time      0.1298
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9097: real time      1.9183

 eigenvalue-minimisations  :   618
 total energy-change (2. order) : 0.2687010E-04  (-0.1078690E-04)
 number of electron     519.9999628 magnetization 
 augmentation part      175.9021612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  2.4713  1.3362  0.3454  0.1991  0.1555  0.1081  0.0590  0.0720

  free energy =  -0.581297667358E+03  energy without entropy=  -0.581279547837E+03


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




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0693
    SETDIJ:  cpu time      0.0097: real time      0.0097
    EDDIAG:  cpu time      0.4356: real time      0.4376
  RMM-DIIS:  cpu time      0.8959: real time      0.8998
    ORTHCH:  cpu time      0.1160: real time      0.1165
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1253: real time      0.1257
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.6554: real time      1.6629

 eigenvalue-minimisations  :   485
 total energy-change (2. order) : 0.4343678E-04  (-0.4287820E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8948167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  2.5003  1.2890  0.4081  0.2712  0.1698  0.1305  0.0590  0.1012  0.0714

  free energy =  -0.581297623921E+03  energy without entropy=  -0.581279306609E+03


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




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0587
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.4257: real time      0.4274
  RMM-DIIS:  cpu time      0.6625: real time      0.6651
    ORTHCH:  cpu time      0.1016: real time      0.1020
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1191: real time      0.1196
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.3769: real time      1.3861

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.1236029E-04  (-0.1660531E-05)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8943428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5207
  2.5061  1.2250  0.5038  0.3163  0.1774  0.1533  0.1100  0.0590  0.0710  0.0855

  free energy =  -0.581297611561E+03  energy without entropy=  -0.581279367233E+03


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




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0664
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4170: real time      0.4187
  RMM-DIIS:  cpu time      0.6565: real time      0.6593
    ORTHCH:  cpu time      0.1132: real time      0.1137
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.2647: real time      1.2703

 eigenvalue-minimisations  :   331
 total energy-change (2. order) : 0.5615715E-05  (-0.8089821E-06)
 number of electron     519.9999628 magnetization 
 augmentation part      175.8943428 magnetization 

  free energy =  -0.581297605945E+03  energy without entropy=  -0.581279357946E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.490   7.638
    4        0.609   0.535   6.498   7.643
    5        0.610   0.536   6.496   7.642
    6        0.609   0.539   6.488   7.636
    7        0.603   0.542   6.494   7.639
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.501   7.642
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.491   7.636
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.589   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.592   8.042
   49        0.627   0.566   6.546   7.739
   50        0.619   0.560   6.537   7.716
   51        0.625   0.556   6.534   7.715
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.546   7.739
   54        0.625   0.556   6.536   7.717
   55        0.627   0.561   6.545   7.734
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.733
   59        0.619   0.560   6.535   7.715
   60        0.619   0.560   6.536   7.715
   61        0.588   0.644   6.520   7.753
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.562   6.545   7.733
   65        1.224   2.742   0.000   3.966
   66        0.630   0.082   0.000   0.712
   67        0.630   0.082   0.000   0.712
   68        0.635   0.084   0.000   0.719
--------------------------------------------------
tot         43.194  45.865 418.998 508.057
 
    CHARGE:  cpu time      0.1121: real time      0.1126
    FORLOC:  cpu time      0.0313: real time      0.0314
    FORNL :  cpu time      0.5230: real time      0.5251
    STRESS:  cpu time      1.5454: real time      1.5514
    FORCOR:  cpu time      0.0597: real time      0.0599
    FORHAR:  cpu time      0.0266: real time      0.0267
    MIXING:  cpu time      0.0021: real time      0.0021
    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  1070.56541  1070.56541  1070.56541
  Ewald   79514.79907 79514.46332************     0.51173    -0.32248    -1.24847
  Hartree 87042.73732 87042.73323-85487.87143     0.07307    -0.10082    -0.31928
  E(xc)   -2444.65871 -2444.66027 -2435.24970     0.00048    -0.00232     0.00068
  Local  ************************180098.00200    -0.43957     0.36500     1.30268
  n-local   691.61360   691.63771   587.98508    -0.01095    -0.00390    -0.07856
  augment  2919.10005  2919.10806  2844.86098    -0.00944    -0.00256     0.01194
  Kinetic  6136.23437  6136.37092  6074.87157    -0.06081     0.12048     0.30956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -67.08914   -67.02904   -52.25750     0.06452     0.05340    -0.02145
  in kB     -59.81920   -59.76562   -46.59475     0.05753     0.04762    -0.01912
  external pressure =      -55.39 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -581.29760595 eV

  energy  without entropy=     -581.27935795  energy(sigma->0) =     -581.28848195
 
 d Force = 0.3367121E-04[-0.302E-02, 0.308E-02]  d Energy =-0.1999072E-04 0.537E-04
 d Force =-0.5257471E+01[-0.526E+01,-0.526E+01]  d Ewald  =-0.5257837E+01 0.365E-03


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


    POTLOK:  cpu time      0.0682: real time      0.0685


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


 Finite differences progress:
  Degree of freedom:  12/ 12
  Displacement:        2/  2
  Total:              24/ 24
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
              65X         65Y         65Z         66X         66Y         66Z         67X         67Y         67Z         68X         68Y         68Z 
 65X   -61.316891    0.011782    0.384231   27.906324  -11.885370  -12.597271    5.383320   -1.341745    0.632133   26.198697   13.190502   11.661251
 65Y    -0.027325  -60.881537   -0.016505  -11.808047   11.563416    6.577365   -1.362677   34.195317  -13.940317   13.113681   13.633352    7.335390
 65Z     0.372015   -0.046425  -26.126597   -9.254212    4.842255    7.128904    0.440226  -10.162153    6.891020    8.411931    5.324152    6.706376
 66X    27.905981  -11.862653   -9.291685  -29.859157   13.010960   10.768274   -0.036067    0.286463   -0.089046    2.001687   -1.489981   -1.195172
 66Y   -11.858386   11.534259    4.763429   12.852620  -11.897161   -5.580996   -2.892225    1.079491    1.434486    1.817862   -0.818941   -0.671418
 66Z   -12.619709    6.589959    7.077055   10.711495   -5.626098   -7.162917    1.193003   -0.704258   -0.183176    1.245200   -0.564844   -0.173458
 67X     5.295509   -1.377992    0.473472    0.016971   -2.933589    1.141274   -5.236029    1.497227   -0.538896   -0.282995    2.803547   -1.136817
 67Y    -1.347337   34.266854  -10.247825    0.265571    1.185259   -0.653015    1.428755  -36.860235   11.862636   -0.391551    1.418709   -0.742138
 67Z     0.602882  -13.907149    6.854619   -0.067616    1.386800   -0.214479   -0.518105   11.826835   -6.967324   -0.044932    1.333001   -0.192917
 68X    26.189438   13.187833    8.503183    2.062887    1.680898    1.175023   -0.270322   -0.343123   -0.067932  -27.992993  -14.488237   -9.856370
 68Y    13.174073   13.643143    5.389435   -1.452830   -0.879998   -0.605279    2.798202    1.420938    1.328279  -14.473265  -14.225392   -6.231130
 68Z    11.631278    7.358238    6.667504   -1.232151   -0.701692   -0.173880   -1.128517   -0.796820   -0.162864   -9.782011   -6.209400   -6.779438
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  104.667543 THz   657.645568 2PiTHz 3491.333426 cm-1   432.869981 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.277634   -0.069786    0.000537  
      3.259649  5.953953  8.994125    -0.615651    0.328219    0.264337  
      4.150107  4.551139  8.984847     0.008342    0.222866   -0.081181  
      4.919367  6.023441  8.977445    -0.432297   -0.289096   -0.186107  
 
   2 f  =  104.610691 THz   657.288358 2PiTHz 3489.437058 cm-1   432.634862 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.069763    0.277231   -0.000807  
      3.259649  5.953953  8.994125     0.158671   -0.062872   -0.064275  
      4.150107  4.551139  8.984847     0.037598   -0.703828    0.258445  
      4.919367  6.023441  8.977445    -0.457715   -0.274347   -0.191480  
 
   3 f  =  100.852844 THz   633.677106 2PiTHz 3364.088759 cm-1   417.093660 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.005964   -0.002170   -0.136486  
      3.259649  5.953953  8.994125    -0.498092    0.258496    0.184817  
      4.150107  4.551139  8.984847     0.025541   -0.538006    0.171311  
      4.919367  6.023441  8.977445     0.452493    0.285161    0.163528  
 
   4 f  =   47.589148 THz   299.011434 2PiTHz 1587.403100 cm-1   196.812812 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.212253    0.095485   -0.001697  
      3.259649  5.953953  8.994125    -0.192592   -0.553576    0.159472  
      4.150107  4.551139  8.984847    -0.686778    0.022647    0.102420  
      4.919367  6.023441  8.977445     0.055578    0.159130   -0.256479  
 
   5 f  =   47.491056 THz   298.395103 2PiTHz 1584.131101 cm-1   196.407136 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208    -0.095962    0.212860    0.000982  
      3.259649  5.953953  8.994125    -0.307790   -0.355197   -0.199767  
      4.150107  4.551139  8.984847     0.273952    0.140776    0.239717  
      4.919367  6.023441  8.977445     0.405325   -0.605368   -0.039792  
 
   6 f  =   34.259759 THz   215.260417 2PiTHz 1142.782564 cm-1   141.686916 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.003145    0.000443    0.398117  
      3.259649  5.953953  8.994125    -0.173407    0.088639   -0.492529  
      4.150107  4.551139  8.984847     0.003979   -0.189596   -0.494102  
      4.919367  6.023441  8.977445     0.157808    0.099315   -0.496100  
 
   7 f  =   17.431216 THz   109.523560 2PiTHz  581.442776 cm-1    72.089684 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208    -0.255880   -0.201427    0.005828  
      3.259649  5.953953  8.994125     0.161981    0.136830    0.296696  
      4.150107  4.551139  8.984847     0.177246    0.114929    0.416554  
      4.919367  6.023441  8.977445     0.135422    0.118713   -0.714392  
 
   8 f  =   17.340812 THz   108.955534 2PiTHz  578.427219 cm-1    71.715803 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208    -0.202365    0.262822   -0.002574  
      3.259649  5.953953  8.994125     0.109820   -0.162711    0.650716  
      4.150107  4.551139  8.984847     0.132339   -0.142209   -0.584450  
      4.919367  6.023441  8.977445     0.126466   -0.165813   -0.072066  
 
   9 f  =    9.893410 THz    62.162129 2PiTHz  330.008641 cm-1    40.915838 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208    -0.007786   -0.008384   -0.907000  
      3.259649  5.953953  8.994125    -0.000363    0.005252   -0.244469  
      4.150107  4.551139  8.984847    -0.007601   -0.002604   -0.239284  
      4.919367  6.023441  8.977445     0.003185   -0.005965   -0.245071  
 
  10 f  =    4.856010 THz    30.511213 2PiTHz  161.979068 cm-1    20.082836 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.842144    0.183776   -0.009572  
      3.259649  5.953953  8.994125     0.227178   -0.016971    0.080399  
      4.150107  4.551139  8.984847     0.345378    0.061452    0.014954  
      4.919367  6.023441  8.977445     0.218484    0.128712   -0.104781  
 
  11 f  =    4.027518 THz    25.305643 2PiTHz  134.343545 cm-1    16.656469 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.160515   -0.839980    0.003823  
      3.259649  5.953953  8.994125     0.005232   -0.355284    0.071140  
      4.150107  4.551139  8.984847     0.151346   -0.260566   -0.111489  
      4.919367  6.023441  8.977445    -0.003410   -0.179774    0.042161  
 
  12 f  =    2.271601 THz    14.272891 2PiTHz   75.772457 cm-1     9.394583 meV
             X         Y         Z           dx          dy          dz
     -0.000054  1.573802  0.000000            0           0           0  
      2.725796  1.573802  0.000000            0           0           0  
     -1.362980  3.934457  0.000000            0           0           0  
      1.362870  3.934457  0.000000            0           0           0  
      5.451646  1.573802  0.000000            0           0           0  
      8.177495  1.573802  0.000000            0           0           0  
      4.088720  3.934457  0.000000            0           0           0  
      6.814570  3.934457  0.000000            0           0           0  
     -2.725905  6.295113  0.000000            0           0           0  
     -0.000055  6.295113  0.000000            0           0           0  
     -4.088830  8.655768  0.000000            0           0           0  
     -1.362980  8.655768  0.000000            0           0           0  
      2.725796  6.295113  0.000000            0           0           0  
      5.451645  6.295113  0.000000            0           0           0  
      1.362870  8.655768  0.000000            0           0           0  
      4.088720  8.655768  0.000000            0           0           0  
      1.362980  0.786854  2.150895            0           0           0  
      4.088830  0.786854  2.150895            0           0           0  
      0.000054  3.147509  2.150895            0           0           0  
      2.725905  3.147509  2.150895            0           0           0  
      6.814680  0.786854  2.150895            0           0           0  
      9.540530  0.786854  2.150895            0           0           0  
      5.451755  3.147509  2.150895            0           0           0  
      8.177606  3.147509  2.150895            0           0           0  
     -1.362871  5.508164  2.150895            0           0           0  
      1.362980  5.508164  2.150895            0           0           0  
     -2.725795  7.868820  2.150895            0           0           0  
      0.000055  7.868820  2.150895            0           0           0  
      4.088830  5.508164  2.150895            0           0           0  
      6.814680  5.508164  2.150895            0           0           0  
      2.725905  7.868820  2.150895            0           0           0  
      5.451756  7.868820  2.150895            0           0           0  
      0.000252  1.573793  4.284457            0           0           0  
      2.725178  1.576263  4.287885            0           0           0  
     -1.362550  3.934404  4.284451            0           0           0  
      1.365139  3.935464  4.279079            0           0           0  
      5.452923  1.576074  4.287767            0           0           0  
      8.177763  1.573629  4.284392            0           0           0  
      4.088847  3.932215  4.286913            0           0           0  
      6.812956  3.935516  4.278812            0           0           0  
     -2.727211  6.292991  4.287808            0           0           0  
      0.001958  6.293008  4.287799            0           0           0  
     -4.091105  8.655345  4.287771            0           0           0  
     -1.362628  8.655657  4.279207            0           0           0  
      2.724141  6.296110  4.286978            0           0           0  
      5.453895  6.296144  4.286680            0           0           0  
      1.365743  8.655301  4.287832            0           0           0  
      4.088890  8.653445  4.278916            0           0           0  
      1.359570  0.789325  6.358517            0           0           0  
      4.089289  0.802817  6.356557            0           0           0  
      0.016790  3.156991  6.360513            0           0           0  
      2.710545  3.120708  6.356269            0           0           0  
      6.819272  0.788979  6.358480            0           0           0  
      9.540860  0.767761  6.360390            0           0           0  
      5.467967  3.120067  6.355515            0           0           0  
      8.161400  3.157011  6.360354            0           0           0  
     -1.362225  5.503463  6.358479            0           0           0  
      1.332235  5.507768  6.356034            0           0           0  
     -2.739318  7.860848  6.356454            0           0           0  
      0.014499  7.860650  6.356566            0           0           0  
      4.090395  5.508379  6.422122            0           0           0  
      6.846742  5.508024  6.355689            0           0           0  
      2.710824  7.895801  6.356054            0           0           0  
      5.467882  7.896441  6.355606            0           0           0  
      4.105903  5.509574  8.631208     0.149296   -0.121579    0.008564  
      3.259649  5.953953  8.994125     0.309629    0.457485    0.034121  
      4.150107  4.551139  8.984847    -0.509859   -0.064189   -0.012987  
      4.919367  6.023441  8.977445     0.352840   -0.517374   -0.010612  
 
 Finite differences POTIM=  1.500000000000000E-002
  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

 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.091714508  0.052951396  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.105902791  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.057297068     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.105902791  0.105902791  0.057297068

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
     LOOP+:  cpu time     25.3191: real time     26.5330
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.609   0.539   6.489   7.637
    2        0.610   0.536   6.495   7.641
    3        0.609   0.539   6.490   7.638
    4        0.609   0.535   6.498   7.643
    5        0.610   0.536   6.496   7.642
    6        0.609   0.539   6.488   7.636
    7        0.603   0.542   6.494   7.639
    8        0.609   0.535   6.498   7.642
    9        0.610   0.536   6.495   7.641
   10        0.610   0.536   6.495   7.640
   11        0.610   0.536   6.495   7.641
   12        0.604   0.537   6.501   7.642
   13        0.603   0.542   6.492   7.637
   14        0.603   0.542   6.491   7.636
   15        0.610   0.536   6.495   7.641
   16        0.609   0.535   6.498   7.642
   17        0.630   0.772   6.568   7.970
   18        0.632   0.774   6.563   7.969
   19        0.631   0.773   6.567   7.971
   20        0.632   0.775   6.562   7.968
   21        0.630   0.772   6.568   7.970
   22        0.631   0.773   6.567   7.971
   23        0.632   0.775   6.562   7.968
   24        0.631   0.773   6.567   7.971
   25        0.630   0.772   6.568   7.970
   26        0.632   0.775   6.562   7.968
   27        0.632   0.774   6.563   7.969
   28        0.632   0.774   6.563   7.969
   29        0.630   0.769   6.568   7.968
   30        0.632   0.775   6.562   7.968
   31        0.632   0.775   6.562   7.968
   32        0.632   0.775   6.562   7.968
   33        0.641   0.800   6.591   8.032
   34        0.645   0.809   6.590   8.044
   35        0.641   0.800   6.592   8.032
   36        0.644   0.805   6.592   8.042
   37        0.645   0.809   6.590   8.044
   38        0.641   0.800   6.592   8.032
   39        0.640   0.794   6.578   8.011
   40        0.644   0.805   6.593   8.042
   41        0.645   0.809   6.590   8.044
   42        0.645   0.809   6.589   8.044
   43        0.645   0.809   6.590   8.044
   44        0.639   0.791   6.592   8.022
   45        0.640   0.794   6.578   8.011
   46        0.640   0.794   6.578   8.011
   47        0.645   0.809   6.590   8.044
   48        0.644   0.805   6.592   8.042
   49        0.627   0.566   6.546   7.739
   50        0.619   0.560   6.537   7.716
   51        0.625   0.556   6.534   7.715
   52        0.627   0.561   6.545   7.732
   53        0.627   0.566   6.546   7.739
   54        0.625   0.556   6.536   7.717
   55        0.627   0.561   6.545   7.734
   56        0.625   0.556   6.535   7.716
   57        0.627   0.566   6.545   7.739
   58        0.627   0.561   6.545   7.733
   59        0.619   0.560   6.535   7.715
   60        0.619   0.560   6.536   7.715
   61        0.588   0.644   6.520   7.753
   62        0.627   0.561   6.545   7.733
   63        0.627   0.561   6.545   7.732
   64        0.627   0.562   6.545   7.733
   65        1.224   2.742   0.000   3.966
   66        0.630   0.082   0.000   0.712
   67        0.630   0.082   0.000   0.712
   68        0.635   0.084   0.000   0.719
--------------------------------------------------
tot         43.194  45.865 418.998 508.057
 

 total amount of memory used by VASP MPI-rank0    94567. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      31710. kBytes
   fftplans  :       4485. kBytes
   grid      :      19825. kBytes
   one-center:       1057. kBytes
   wavefun   :       7490. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      716.840
                            User time (sec):      710.590
                          System time (sec):        6.250
                         Elapsed time (sec):      845.034
  
                   Maximum memory used (kb):      469528.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       396560
                          Major page faults:           71
                 Voluntary context switches:       166597
