 vasp.6.4.2 20Jul23 (build Jun 09 2024 21:53:58) gamma-only                     
  
 executed on             LinuxIFC date 2024.09.05  13:14:41
 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
   ENCUT = 500
   NELM = 100
   EDIFF = 1E-05
   LREAL = AUTO
   ALGO = F
   EDIFFG = -0.05
   NSW = 100
   IBRION = 5
   POTIM = 0.015
   NFREE = 2
   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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.083  0.167  0.000-  22 2.67  19 2.67  17 2.67  11 2.73   2 2.73   4 2.73  16 2.73   3 2.73
                             6 2.73
   2  0.333  0.167  0.000-  17 2.67  20 2.67  18 2.67  12 2.73  11 2.73   1 2.73   7 2.73   4 2.73
                             5 2.73
   3  0.083  0.417  0.000-  24 2.67  25 2.67  19 2.67   4 2.73   1 2.73   8 2.73  10 2.73   9 2.73
                             6 2.73
   4  0.333  0.417  0.000-  26 2.67  19 2.67  20 2.67   7 2.73   3 2.73   1 2.73   2 2.73  13 2.73
                            10 2.73
   5  0.583  0.167  0.000-  23 2.67  18 2.67  21 2.67   6 2.73  15 2.73   8 2.73  12 2.73   2 2.73
                             7 2.73
   6  0.833  0.167  0.000-  21 2.67  24 2.67  22 2.67   5 2.73  15 2.73  16 2.73   8 2.73   3 2.73
                             1 2.73
   7  0.583  0.417  0.000-  20 2.67  29 2.67  23 2.67   4 2.73   2 2.73   8 2.73  14 2.73  13 2.73
                             5 2.73
   8  0.833  0.417  0.000-  30 2.67  23 2.67  24 2.67   6 2.73   5 2.73   7 2.73   3 2.73   9 2.73
                            14 2.73
   9  0.083  0.667  0.000-  27 2.67  30 2.67  25 2.67  12 2.73  10 2.73  11 2.73   3 2.73   8 2.73
                            14 2.73
  10  0.333  0.667  0.000-  28 2.67  25 2.67  26 2.67  15 2.73   9 2.73  13 2.73  12 2.73   3 2.73
                             4 2.73
  11  0.083  0.917  0.000-  32 2.67  17 2.67  27 2.67   1 2.73   2 2.73  12 2.73   9 2.73  14 2.73
                            16 2.73
  12  0.333  0.917  0.000-  27 2.67  18 2.67  28 2.67   2 2.73   9 2.73   5 2.73  15 2.73  11 2.73
                            10 2.73
  13  0.583  0.667  0.000-  31 2.67  26 2.67  29 2.67  14 2.73  16 2.73  10 2.73  15 2.73   7 2.73
                             4 2.73
  14  0.833  0.667  0.000-  29 2.67  32 2.67  30 2.67  13 2.73  16 2.73   7 2.73  11 2.73   8 2.73
                             9 2.73
  15  0.583  0.917  0.000-  28 2.67  21 2.67  31 2.67   6 2.73   5 2.73  16 2.73  10 2.73  12 2.73
                            13 2.73
  16  0.833  0.917  0.000-  31 2.67  22 2.67  32 2.67  13 2.73  15 2.73   6 2.73  14 2.73   1 2.73
                            11 2.73
  17  0.167  0.083  0.123-  33 2.65  34 2.65  43 2.65  11 2.67   2 2.67   1 2.67  32 2.73  22 2.73
                            18 2.73  27 2.73  19 2.73  20 2.73
  18  0.417  0.083  0.123-  44 2.65  34 2.65  37 2.65  12 2.67   5 2.67   2 2.67  27 2.73  17 2.73
                            21 2.73  28 2.73  20 2.73  23 2.73
  19  0.167  0.333  0.123-  36 2.65  35 2.65  33 2.65   4 2.67   1 2.67   3 2.67  24 2.73  25 2.73
                            26 2.73  22 2.73  20 2.73  17 2.73
  20  0.417  0.333  0.123-  36 2.65  39 2.66  34 2.66   7 2.67   2 2.67   4 2.67  26 2.73  23 2.73
                            29 2.73  18 2.73  19 2.73  17 2.73
  21  0.667  0.083  0.123-  38 2.65  37 2.65  47 2.65   6 2.67  15 2.67   5 2.67  28 2.73  18 2.73
                            31 2.73  23 2.73  22 2.73  24 2.73
  22  0.917  0.083  0.123-  38 2.65  33 2.65  48 2.65  16 2.67   1 2.67   6 2.67  17 2.73  31 2.73
                            24 2.73  19 2.73  32 2.73  21 2.73
  23  0.667  0.333  0.123-  40 2.65  37 2.65  39 2.65   8 2.67   5 2.67   7 2.67  29 2.73  20 2.73
                            30 2.73  18 2.73  21 2.73  24 2.73
  24  0.917  0.333  0.123-  38 2.65  40 2.65  35 2.65   3 2.67   6 2.67   8 2.67  19 2.73  25 2.73
                            30 2.73  22 2.73  21 2.73  23 2.73
  25  0.167  0.583  0.123-  42 2.65  35 2.65  41 2.65   3 2.67  10 2.67   9 2.67  24 2.73  30 2.73
                            19 2.73  26 2.73  27 2.73  28 2.73
  26  0.417  0.583  0.123-  36 2.65  45 2.65  42 2.65   4 2.67  13 2.67  10 2.67  20 2.73  19 2.73
                            25 2.73  28 2.73  29 2.73  31 2.73
  27  0.167  0.833  0.123-  44 2.65  43 2.65  41 2.66  12 2.67   9 2.67  11 2.67  32 2.73  18 2.73
                            17 2.73  28 2.73  25 2.73  30 2.73
  28  0.417  0.833  0.123-  44 2.65  47 2.65  42 2.65  15 2.67  10 2.67  12 2.67  21 2.73  31 2.73
                            27 2.73  18 2.73  26 2.73  25 2.73
  29  0.667  0.583  0.123-  45 2.65  46 2.65  39 2.65  14 2.67   7 2.67  13 2.67  23 2.73  20 2.73
                            30 2.73  26 2.73  31 2.73  32 2.73
  30  0.917  0.583  0.123-  46 2.65  40 2.65  41 2.65   8 2.67   9 2.67  14 2.67  25 2.73  23 2.73
                            24 2.73  29 2.73  32 2.73  27 2.73
  31  0.667  0.833  0.123-  48 2.65  47 2.65  45 2.65  16 2.67  13 2.67  15 2.67  22 2.73  28 2.73
                            21 2.73  29 2.73  26 2.73  32 2.73
  32  0.917  0.833  0.123-  48 2.65  43 2.65  46 2.65  11 2.67  14 2.67  16 2.67  17 2.73  27 2.73
                            22 2.73  30 2.73  31 2.73  29 2.73
  33  0.083  0.167  0.245-  49 2.59  51 2.59  54 2.60  19 2.65  17 2.65  22 2.65  43 2.72  34 2.72
                            35 2.73  36 2.73  38 2.73  48 2.73
  34  0.333  0.166  0.246-  52 2.56  50 2.59  49 2.59  17 2.65  18 2.65  20 2.66  44 2.72  43 2.72
                            33 2.72  37 2.73  39 2.74  36 2.74
  35  0.083  0.417  0.245-  57 2.58  51 2.59  56 2.60  19 2.65  25 2.65  24 2.65  42 2.72  36 2.72
                            41 2.72  38 2.73  33 2.73  40 2.73
  36  0.333  0.417  0.245-  51 2.59  52 2.60  58 2.62  26 2.65  19 2.65  20 2.65  42 2.72  45 2.72
                            35 2.72  33 2.73  39 2.73  34 2.74
  37  0.583  0.167  0.246-  55 2.57  50 2.59  53 2.59  23 2.65  18 2.65  21 2.65  39 2.72  40 2.72
                            44 2.73  34 2.73  38 2.73  47 2.73
  38  0.833  0.167  0.245-  53 2.59  54 2.60  56 2.60  24 2.65  22 2.65  21 2.65  35 2.73  40 2.73
                            37 2.73  33 2.73  47 2.73  48 2.73
  39  0.584  0.417  0.246-  52 2.60  55 2.61  61 2.63  23 2.65  29 2.65  20 2.66  40 2.72  46 2.72
                            37 2.72  45 2.72  36 2.73  34 2.74
  40  0.833  0.417  0.245-  56 2.59  55 2.60  62 2.61  23 2.65  30 2.65  24 2.65  39 2.72  46 2.72
                            41 2.72  37 2.72  38 2.73  35 2.73
  41  0.083  0.666  0.246-  57 2.58  62 2.58  59 2.59  30 2.65  25 2.65  27 2.66  46 2.72  40 2.72
                            35 2.72  42 2.72  43 2.73  44 2.73
  42  0.333  0.666  0.245-  60 2.59  57 2.60  58 2.61  25 2.65  26 2.65  28 2.65  36 2.72  35 2.72
                            41 2.72  45 2.73  44 2.73  47 2.73
  43  0.083  0.917  0.246-  64 2.58  49 2.58  59 2.59  32 2.65  17 2.65  27 2.65  34 2.72  48 2.72
                            33 2.72  46 2.72  44 2.73  41 2.73
  44  0.334  0.917  0.245-  60 2.59  50 2.60  59 2.60  18 2.65  28 2.65  27 2.65  34 2.72  47 2.73
                            37 2.73  42 2.73  43 2.73  41 2.73
  45  0.583  0.666  0.245-  58 2.60  63 2.62  61 2.62  26 2.65  29 2.65  31 2.65  36 2.72  39 2.72
                            47 2.73  48 2.73  42 2.73  46 2.73
  46  0.834  0.666  0.245-  62 2.61  64 2.61  30 2.65  32 2.65  29 2.65  61 2.66  40 2.72  41 2.72
                            39 2.72  43 2.72  48 2.73  45 2.73
  47  0.583  0.916  0.246-  63 2.55  60 2.59  53 2.60  31 2.65  28 2.65  21 2.65  48 2.73  45 2.73
                            44 2.73  42 2.73  38 2.73  37 2.73
  48  0.833  0.916  0.245-  63 2.59  54 2.59  64 2.61  32 2.65  31 2.65  22 2.65  43 2.72  47 2.73
                            45 2.73  46 2.73  33 2.73  38 2.73
  49  0.165  0.082  0.363-  43 2.58  33 2.59  34 2.59  64 2.69  52 2.70  54 2.72  51 2.72  59 2.73
                            50 2.74
  50  0.417  0.084  0.363-  34 2.59  37 2.59  44 2.60  52 2.69  55 2.70  60 2.73  53 2.73  49 2.74
                            59 2.74
  51  0.167  0.333  0.363-  33 2.59  36 2.59  35 2.59  52 2.72  49 2.72  57 2.73  54 2.74  56 2.74
                            58 2.74
  52  0.414  0.329  0.363-  34 2.56  39 2.60  36 2.60  50 2.69  49 2.70  51 2.72  61 2.74  55 2.75
                            58 2.78
  53  0.668  0.084  0.363-  38 2.59  37 2.59  47 2.60  63 2.67  55 2.68  56 2.72  54 2.72  50 2.73
                            60 2.73
  54  0.916  0.082  0.364-  48 2.59  38 2.60  33 2.60  63 2.69  49 2.72  53 2.72  64 2.72  51 2.74
                            56 2.74
  55  0.666  0.329  0.363-  37 2.57  40 2.60  39 2.61  53 2.68  56 2.70  50 2.70  52 2.75  62 2.77
                            61 2.78
  56  0.916  0.334  0.364-  40 2.59  38 2.60  35 2.60  55 2.70  57 2.71  53 2.72  62 2.72  51 2.74
                            54 2.74
  57  0.165  0.583  0.363-  41 2.58  35 2.58  42 2.60  62 2.69  56 2.71  59 2.72  51 2.73  60 2.74
                            58 2.74
  58  0.417  0.585  0.365-  45 2.60  42 2.61  36 2.62  61 2.70  60 2.71  51 2.74  63 2.74  57 2.74
                            52 2.78
  59  0.165  0.833  0.364-  41 2.59  43 2.59  44 2.60  64 2.69  62 2.70  57 2.72  49 2.73  60 2.74
                            50 2.74
  60  0.417  0.833  0.363-  47 2.59  42 2.59  44 2.59  63 2.69  58 2.71  50 2.73  53 2.73  59 2.74
                            57 2.74
  61  0.664  0.583  0.367-  68 1.74  65 2.07  45 2.62  39 2.63  46 2.66  58 2.70  52 2.74  64 2.78
                            63 2.78  62 2.78  55 2.78
  62  0.919  0.584  0.364-  41 2.58  46 2.61  40 2.61  57 2.69  59 2.70  56 2.72  64 2.73  55 2.77
                            61 2.78
  63  0.667  0.839  0.363-  47 2.55  48 2.59  45 2.62  53 2.67  54 2.69  60 2.69  58 2.74  61 2.78
                            64 2.78
  64  0.920  0.835  0.364-  43 2.58  48 2.61  46 2.61  49 2.69  59 2.69  54 2.72  62 2.73  61 2.78
                            63 2.78
  65  0.608  0.575  0.481-  66 1.02  67 1.02  61 2.07
  66  0.622  0.659  0.512-  65 1.02
  67  0.589  0.491  0.515-  65 1.02
  68  0.760  0.634  0.451-  61 1.74
 
  LATTYP: Found a hexagonal cell.
 ALAT       =    10.9034004211
 C/A-ratio  =     1.6006841223
  
  Lattice vectors:
  
 A1 = (  10.9034004211,   0.0000000000,   0.0000000000)
 A2 = (  -5.4517002106,   9.4426217523,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  17.4528999329)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1796.8927

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

  length of vectors
    10.903400421 10.903400421 17.452899933     0.105902791  0.105902791  0.057297068

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

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68

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

 
 
 KPOINTS: K-POINTS Generated By Q-Robot           

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   =    100;   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 = -.5E-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
 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: K-POINTS Generated By Q-Robot           
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-POINTS Generated By Q-Robot           
   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
   0.91667009  0.33333002  0.12324000
   0.16666999  0.58332998  0.12324000
   0.41667000  0.58332998  0.12324000
   0.16667004  0.83333002  0.12324000
   0.41667004  0.83333002  0.12324000
   0.66667002  0.58332998  0.12324000
   0.91667002  0.58332998  0.12324000
   0.66667004  0.83333002  0.12324000
   0.91667008  0.83333002  0.12324000
   0.08346668  0.16674163  0.24540459
   0.33293913  0.16594679  0.24556059
   0.08345864  0.41669202  0.24539053
   0.33323566  0.41706508  0.24534961
   0.58341763  0.16687602  0.24550966
   0.83343611  0.16685011  0.24537752
   0.58384993  0.41687466  0.24559943
   0.83320254  0.41675793  0.24521150
   0.08305243  0.66624463  0.24571747
   0.33290603  0.66627119  0.24541054
   0.08314215  0.91680032  0.24553064
   0.33356157  0.91682171  0.24525724
   0.58306229  0.66629952  0.24544625
   0.83366220  0.66645047  0.24537678
   0.58328227  0.91635794  0.24558520
   0.83317603  0.91625118  0.24530108
   0.16504004  0.08244025  0.36325289
   0.41698723  0.08399053  0.36343278
   0.16682579  0.33322695  0.36339911
   0.41423940  0.32888949  0.36292837
   0.66777441  0.08404498  0.36338532
   0.91594858  0.08232859  0.36357561
   0.66636706  0.32920082  0.36339807
   0.91597023  0.33387070  0.36373681
   0.16452266  0.58250615  0.36323623
   0.41736059  0.58504703  0.36476910
   0.16543453  0.83263136  0.36350875
   0.41694503  0.83324088  0.36324046
   0.66350442  0.58253962  0.36662258
   0.91906463  0.58448137  0.36430597
   0.66673290  0.83859283  0.36294046
   0.91986045  0.83510497  0.36413640
   0.60831520  0.57469559  0.48074105
   0.62239228  0.65949115  0.51234972
   0.58851368  0.49073530  0.51491398
   0.76001030  0.63419072  0.45133353
 
 position of ions in cartesian coordinates  (Angst):
  -0.00005448  1.57380176  0.00000000
   2.72579551  1.57380176  0.00000000
  -1.36297965  3.93445730  0.00000000
   1.36287046  3.93445730  0.00000000
   5.45164585  1.57380176  0.00000000
   8.17749500  1.57380176  0.00000000
   4.08872032  3.93445730  0.00000000
   6.81457043  3.93445730  0.00000000
  -2.72590470  6.29511309  0.00000000
  -0.00005460  6.29511309  0.00000000
  -4.08883000  8.65576839  0.00000000
  -1.36297989  8.65576839  0.00000000
   2.72579551  6.29511309  0.00000000
   5.45164489  6.29511309  0.00000000
   1.36287021  8.65576839  0.00000000
   4.08871985  8.65576839  0.00000000
   1.36297954  0.78685367  2.15089535
   4.08882952  0.78685367  2.15089535
   0.00005448  3.14750934  2.15089535
   2.72590470  3.14750934  2.15089535
   6.81467963  0.78685367  2.15089535
   9.54053020  0.78685367  2.15089535
   5.45175457  3.14750934  2.15089535
   8.17760563  3.14750934  2.15089535
  -1.36287057  5.50816441  2.15089535
   1.36297965  5.50816441  2.15089535
  -2.72579527  7.86882019  2.15089535
   0.00005483  7.86882019  2.15089535
   4.08883000  5.50816441  2.15089535
   6.81468010  5.50816441  2.15089535
   2.72590494  7.86882019  2.15089535
   5.45175552  7.86882019  2.15089535
   0.00104530  1.57447815  4.28302177
   2.72547648  1.56697274  4.28574447
  -1.36169696  3.93466515  4.28277633
   1.35968811  3.93818777  4.28206216
   5.45147804  1.57574710  4.28485555
   8.17767087  1.57550251  4.28254928
   4.09327388  3.93638975  4.28642228
   6.81270163  3.93528751  4.27965170
  -2.72661208  6.29109607  4.28848247
  -0.00250307  6.29134685  4.28312558
  -4.09158838  8.65699869  4.28522167
  -1.36128176  8.65720064  4.28045001
   2.72489636  6.29161437  4.28374884
   5.45646464  6.29303968  4.28253644
   1.36405130  8.65282146  4.28617399
   4.08932513  8.65181335  4.28121522
   1.35005806  0.77845213  6.33981638
   4.08868747  0.79309085  6.34295591
   0.00231492  3.14653606  6.34236827
   2.72361110  3.10557908  6.33415250
   6.82282380  0.79360494  6.34212760
   9.53812338  0.77739773  6.34544879
   5.47096271  3.10851883  6.34235024
   8.16702716  3.15261477  6.34826217
  -1.38179246  5.50038525  6.33952555
   1.36114860  5.52437783  6.36627855
  -2.73545768  7.86222303  6.34428180
   0.00353914  7.86797847  6.33959940
   4.05862299  5.50070133  6.39862720
   6.83451243  5.51903651  6.35819569
   2.69789909  7.91851487  6.33436352
   5.47686489  7.88558033  6.35523618
   3.49963610  5.42663308  8.39032540
   3.19084419  6.22732550  8.94198838
   3.74145854  4.63382782  8.98674221
   4.82927896  5.98842309  7.87707898
 


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


 use serial FFT for orbitals x direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   22802

 maximum and minimum number of plane-waves per node :     22802    22802

 maximum number of plane-waves:     22802
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   17   IZMAX=   31
   IXMIN=    0   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    86889. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      28306. kBytes
   fftplans  :       4485. kBytes
   grid      :      19825. kBytes
   one-center:        528. kBytes
   wavefun   :       3745. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0000
 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          558 (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      0.0026: real time      0.0026


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




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


    POTLOK:  cpu time      0.3765: real time      0.4824
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time      2.2349: real time      3.8781
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.6229: real time      4.3722

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.3919004E+04  (-0.2610370E+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  =     56902.65742002
  -Hartree energ DENC   =    -89260.50992054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.67557000
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00004820
  eigenvalues    EBANDS =      4710.59040146
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3919.00443881 eV

  energy without entropy =     3919.00448701  energy(sigma->0) =     3919.00446291


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




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


     EDDAV:  cpu time      2.2389: real time      4.6052
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2393: real time      4.6056

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.4230514E+04  (-0.4008546E+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  =     56902.65742002
  -Hartree energ DENC   =    -89260.50992054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.67557000
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00173279
  eigenvalues    EBANDS =       480.07786385
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.50978340 eV

  energy without entropy =     -311.50805061  energy(sigma->0) =     -311.50891700


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




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


     EDDAV:  cpu time      3.8619: real time      5.3652
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.8624: real time      5.3657

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2981804E+03  (-0.2827893E+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  =     56902.65742002
  -Hartree energ DENC   =    -89260.50992054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.67557000
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00630138
  eigenvalues    EBANDS =       181.90201636
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -609.69019947 eV

  energy without entropy =     -609.68389809  energy(sigma->0) =     -609.68704878


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




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


     EDDAV:  cpu time      2.6205: real time      3.5798
       DOS:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.6210: real time      3.5804

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1667914E+02  (-0.1598584E+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  =     56902.65742002
  -Hartree energ DENC   =    -89260.50992054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.67557000
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00453189
  eigenvalues    EBANDS =       165.22110206
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -626.36934429 eV

  energy without entropy =     -626.36481239  energy(sigma->0) =     -626.36707834


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




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


     EDDAV:  cpu time      2.7386: real time      2.7868
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1282: real time      0.1550
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      2.8715: real time      2.9465

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.7708651E+00  (-0.7616254E+00)
 number of electron     519.9999717 magnetization 
 augmentation part      162.4641553 magnetization 

 Broyden mixing:
  rms(total) = 0.86638E+01    rms(broyden)= 0.86638E+01
  rms(prec ) = 0.89722E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89260.50992054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.67557000
  PAW double counting   =     29821.83665954   -26703.91199616
  entropy T*S    EENTRO =        -0.00487351
  eigenvalues    EBANDS =       164.45057861
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.14020935 eV

  energy without entropy =     -627.13533584  energy(sigma->0) =     -627.13777260


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




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


    POTLOK:  cpu time      0.0717: real time      0.0729
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.3429: real time      0.3461
  RMM-DIIS:  cpu time      1.3181: real time      1.3305
    ORTHCH:  cpu time      0.0498: real time      0.0502
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1203: real time      0.1216
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.9155: real time      1.9339

 eigenvalue-minimisations  :   654
 total energy-change (2. order) : 0.2687869E+02  (-0.1438579E+02)
 number of electron     519.9999712 magnetization 
 augmentation part      172.1896676 magnetization 

 Broyden mixing:
  rms(total) = 0.39371E+01    rms(broyden)= 0.39370E+01
  rms(prec ) = 0.50892E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2269
  1.2269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89236.87232606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2038.51979413
  PAW double counting   =     34511.78470113   -31468.64730554
  entropy T*S    EENTRO =        -0.01097938
  eigenvalues    EBANDS =       244.32927106
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.26152021 eV

  energy without entropy =     -600.25054084  energy(sigma->0) =     -600.25603053


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




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


    POTLOK:  cpu time      0.0755: real time      0.0765
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4375: real time      0.4541
  RMM-DIIS:  cpu time      1.7803: real time      1.7970
    ORTHCH:  cpu time      0.0503: real time      0.0507
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1185: real time      0.1197
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.4742: real time      2.5102

 eigenvalue-minimisations  :   854
 total energy-change (2. order) :-0.1636871E+03  (-0.4036985E+02)
 number of electron     519.9999725 magnetization 
 augmentation part      182.8374706 magnetization 

 Broyden mixing:
  rms(total) = 0.10248E+02    rms(broyden)= 0.10248E+02
  rms(prec ) = 0.18784E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8670
  1.5519  0.1822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -88877.18084267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.78684662
  PAW double counting   =     36882.48111965   -33876.56712910
  entropy T*S    EENTRO =        -0.00378593
  eigenvalues    EBANDS =      -243.56606246
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -763.94863442 eV

  energy without entropy =     -763.94484849  energy(sigma->0) =     -763.94674146


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




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


    POTLOK:  cpu time      0.0625: real time      0.0674
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.3428: real time      0.3487
  RMM-DIIS:  cpu time      1.3899: real time      1.4028
    ORTHCH:  cpu time      0.0501: real time      0.0505
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1244: real time      0.1259
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9817: real time      2.0075

 eigenvalue-minimisations  :   697
 total energy-change (2. order) : 0.6686556E+02  (-0.1424026E+02)
 number of electron     519.9999660 magnetization 
 augmentation part      181.1045529 magnetization 

 Broyden mixing:
  rms(total) = 0.78870E+01    rms(broyden)= 0.78869E+01
  rms(prec ) = 0.15615E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  1.6302  0.2068  0.1117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89070.22670016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.06108827
  PAW double counting   =     38510.01393012   -35525.77057001
  entropy T*S    EENTRO =        -0.00417649
  eigenvalues    EBANDS =        38.29061676
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -697.08307534 eV

  energy without entropy =     -697.07889885  energy(sigma->0) =     -697.08098709


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




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


    POTLOK:  cpu time      0.0726: real time      0.0736
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.4676: real time      0.4743
  RMM-DIIS:  cpu time      1.3829: real time      1.3964
    ORTHCH:  cpu time      0.0501: real time      0.0504
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1215: real time      0.1226
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1066: real time      2.1295

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.1172192E+03  (-0.7884239E+01)
 number of electron     519.9999684 magnetization 
 augmentation part      174.2967453 magnetization 

 Broyden mixing:
  rms(total) = 0.14902E+01    rms(broyden)= 0.14901E+01
  rms(prec ) = 0.22292E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  1.5989  0.5200  0.2345  0.1065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89245.51520091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.54590830
  PAW double counting   =     39414.34648783   -36441.64713735
  entropy T*S    EENTRO =        -0.00933697
  eigenvalues    EBANDS =       342.83229427
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.86388872 eV

  energy without entropy =     -579.85455175  energy(sigma->0) =     -579.85922024


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




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


    POTLOK:  cpu time      0.0682: real time      0.0692
    SETDIJ:  cpu time      0.0083: real time      0.0083
    EDDIAG:  cpu time      0.3443: real time      0.3488
  RMM-DIIS:  cpu time      1.6734: real time      1.6892
    ORTHCH:  cpu time      0.0539: real time      0.0543
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1201: real time      0.1213
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.2710: real time      2.2941

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1517706E+01  (-0.3775126E+01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.4596461 magnetization 

 Broyden mixing:
  rms(total) = 0.11332E+01    rms(broyden)= 0.11332E+01
  rms(prec ) = 0.16231E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5387
  1.5890  0.4792  0.1054  0.2685  0.2517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89215.17168446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.47896378
  PAW double counting   =     39629.09045697   -36661.03030814
  entropy T*S    EENTRO =        -0.00017787
  eigenvalues    EBANDS =       315.53416968
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.38159489 eV

  energy without entropy =     -581.38141702  energy(sigma->0) =     -581.38150595


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




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


    POTLOK:  cpu time      0.0686: real time      0.0695
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3358: real time      0.3460
  RMM-DIIS:  cpu time      1.4160: real time      1.4292
    ORTHCH:  cpu time      0.0486: real time      0.0489
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1169: real time      0.1180
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9976: real time      2.0234

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.1141217E+01  (-0.7008418E+00)
 number of electron     519.9999685 magnetization 
 augmentation part      175.2705729 magnetization 

 Broyden mixing:
  rms(total) = 0.67003E+00    rms(broyden)= 0.67003E+00
  rms(prec ) = 0.85568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5476
  1.5745  0.5781  0.5781  0.1056  0.2336  0.2154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89211.81170462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.43498112
  PAW double counting   =     39718.27560177   -36751.73824940
  entropy T*S    EENTRO =        -0.01045705
  eigenvalues    EBANDS =       314.80449934
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.24037838 eV

  energy without entropy =     -580.22992133  energy(sigma->0) =     -580.23514985


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




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


    POTLOK:  cpu time      0.0757: real time      0.0767
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3362: real time      0.3393
  RMM-DIIS:  cpu time      1.7005: real time      1.7180
    ORTHCH:  cpu time      0.0681: real time      0.0686
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1232: real time      0.1245
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.3152: real time      2.3387

 eigenvalue-minimisations  :   843
 total energy-change (2. order) :-0.9782122E-01  (-0.2724055E+00)
 number of electron     519.9999684 magnetization 
 augmentation part      175.3329308 magnetization 

 Broyden mixing:
  rms(total) = 0.63183E+00    rms(broyden)= 0.63182E+00
  rms(prec ) = 0.79065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5486
  1.5491  0.7625  0.7625  0.1056  0.2364  0.2364  0.1875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89201.52199748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.34072320
  PAW double counting   =     39847.50098796   -36882.92454638
  entropy T*S    EENTRO =        -0.01044525
  eigenvalues    EBANDS =       306.28361205
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.33819960 eV

  energy without entropy =     -580.32775435  energy(sigma->0) =     -580.33297697


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




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


    POTLOK:  cpu time      0.0691: real time      0.0712
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3377: real time      0.3408
  RMM-DIIS:  cpu time      1.5516: real time      1.5641
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1287: real time      0.1300
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.1600: real time      2.1795

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.2176144E+00  (-0.6178482E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.4414895 magnetization 

 Broyden mixing:
  rms(total) = 0.49254E+00    rms(broyden)= 0.49254E+00
  rms(prec ) = 0.63623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5635
  1.5139  0.9428  0.9428  0.3058  0.3058  0.1056  0.2233  0.1679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89189.87886421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.24032122
  PAW double counting   =     39997.70927044   -37035.50895752
  entropy T*S    EENTRO =        -0.01117086
  eigenvalues    EBANDS =       297.13454542
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.12058525 eV

  energy without entropy =     -580.10941439  energy(sigma->0) =     -580.11499982


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




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


    POTLOK:  cpu time      0.0667: real time      0.0721
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3413: real time      0.3444
  RMM-DIIS:  cpu time      1.4703: real time      1.4841
    ORTHCH:  cpu time      0.0525: real time      0.0528
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1245: real time      0.1259
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.0672: real time      2.0914

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.2711072E-01  (-0.3934856E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.7191362 magnetization 

 Broyden mixing:
  rms(total) = 0.42759E+00    rms(broyden)= 0.42758E+00
  rms(prec ) = 0.59001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  1.4588  1.1983  1.1983  0.3906  0.3342  0.1056  0.2332  0.2040  0.1534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89185.99888316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.18190371
  PAW double counting   =     40085.35414133   -37124.68885508
  entropy T*S    EENTRO =        -0.01030502
  eigenvalues    EBANDS =       294.75741841
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.09347452 eV

  energy without entropy =     -580.08316951  energy(sigma->0) =     -580.08832202


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




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


    POTLOK:  cpu time      0.0640: real time      0.0702
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3389: real time      0.3420
  RMM-DIIS:  cpu time      1.3854: real time      1.3995
    ORTHCH:  cpu time      0.0490: real time      0.0493
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.1234: real time      0.1246
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.9731: real time      1.9982

 eigenvalue-minimisations  :   691
 total energy-change (2. order) : 0.6402940E-01  (-0.2311358E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.8001228 magnetization 

 Broyden mixing:
  rms(total) = 0.33510E+00    rms(broyden)= 0.33510E+00
  rms(prec ) = 0.46638E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  1.4570  1.4570  1.4125  0.4657  0.4657  0.2679  0.2226  0.1056  0.1773  0.1343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89189.04188532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2037.08749876
  PAW double counting   =     40183.39456796   -37224.37734411
  entropy T*S    EENTRO =        -0.01074389
  eigenvalues    EBANDS =       299.41854627
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.02944513 eV

  energy without entropy =     -580.01870124  energy(sigma->0) =     -580.02407319


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




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


    POTLOK:  cpu time      0.0673: real time      0.0710
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.3423: real time      0.3526
  RMM-DIIS:  cpu time      1.4243: real time      1.4374
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1268: real time      0.1281
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.0286: real time      2.0575

 eigenvalue-minimisations  :   707
 total energy-change (2. order) : 0.2828596E-01  (-0.2172591E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.8650454 magnetization 

 Broyden mixing:
  rms(total) = 0.28771E+00    rms(broyden)= 0.28771E+00
  rms(prec ) = 0.39280E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  1.6698  1.6698  1.3934  0.5700  0.5700  0.2860  0.1056  0.2120  0.2120  0.1659
  0.1255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89198.51287120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.97755789
  PAW double counting   =     40276.32739487   -37318.75806920
  entropy T*S    EENTRO =        -0.00713392
  eigenvalues    EBANDS =       310.25216547
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.00115917 eV

  energy without entropy =     -579.99402525  energy(sigma->0) =     -579.99759221


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




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


    POTLOK:  cpu time      0.0715: real time      0.0731
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3350: real time      0.3452
  RMM-DIIS:  cpu time      1.4428: real time      1.4567
    ORTHCH:  cpu time      0.0533: real time      0.0537
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.1242: real time      0.1253
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      2.0391: real time      2.0664

 eigenvalue-minimisations  :   717
 total energy-change (2. order) : 0.3918897E-01  (-0.1927936E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.8166648 magnetization 

 Broyden mixing:
  rms(total) = 0.23587E+00    rms(broyden)= 0.23587E+00
  rms(prec ) = 0.31489E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  1.7498  1.7498  1.4463  0.6189  0.6189  0.3140  0.2368  0.2368  0.1056  0.1799
  0.1500  0.1214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89211.62431096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.84007469
  PAW double counting   =     40384.48269186   -37428.50233185
  entropy T*S    EENTRO =        -0.01334574
  eigenvalues    EBANDS =       324.86048849
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.96197019 eV

  energy without entropy =     -579.94862445  energy(sigma->0) =     -579.95529732


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




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


    POTLOK:  cpu time      0.0676: real time      0.0710
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3369: real time      0.3403
  RMM-DIIS:  cpu time      1.3671: real time      1.3808
    ORTHCH:  cpu time      0.0500: real time      0.0503
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1265: real time      0.1278
    MIXING:  cpu time      0.0035: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.9606: real time      1.9828

 eigenvalue-minimisations  :   685
 total energy-change (2. order) : 0.3600144E-01  (-0.1184484E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.8087742 magnetization 

 Broyden mixing:
  rms(total) = 0.17410E+00    rms(broyden)= 0.17410E+00
  rms(prec ) = 0.23186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  1.7827  1.7827  1.4859  0.6210  0.6210  0.3769  0.2522  0.2522  0.2042  0.1056
  0.1689  0.1439  0.1158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89221.95834986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.73543490
  PAW double counting   =     40465.93759341   -37511.18790781
  entropy T*S    EENTRO =        -0.01053254
  eigenvalues    EBANDS =       336.35375024
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.92596875 eV

  energy without entropy =     -579.91543621  energy(sigma->0) =     -579.92070248


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




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


    POTLOK:  cpu time      0.0719: real time      0.0728
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3385: real time      0.3417
  RMM-DIIS:  cpu time      1.3972: real time      1.4103
    ORTHCH:  cpu time      0.0535: real time      0.0539
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1224: real time      0.1236
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.9962: real time      2.0150

 eigenvalue-minimisations  :   703
 total energy-change (2. order) : 0.1640872E-01  (-0.6649693E-02)
 number of electron     519.9999684 magnetization 
 augmentation part      175.8240512 magnetization 

 Broyden mixing:
  rms(total) = 0.13282E+00    rms(broyden)= 0.13281E+00
  rms(prec ) = 0.17235E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6005
  1.8177  1.8177  1.5303  0.6488  0.6488  0.4792  0.2759  0.2759  0.2184  0.1819
  0.1056  0.1615  0.1322  0.1130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89226.42419001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.67763064
  PAW double counting   =     40510.16369855   -37556.15431189
  entropy T*S    EENTRO =        -0.01356489
  eigenvalues    EBANDS =       341.52152616
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.90956002 eV

  energy without entropy =     -579.89599513  energy(sigma->0) =     -579.90277758


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




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


    POTLOK:  cpu time      0.0635: real time      0.0683
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3419: real time      0.3473
  RMM-DIIS:  cpu time      1.5541: real time      1.5680
    ORTHCH:  cpu time      0.0628: real time      0.0640
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1302: real time      0.1314
    MIXING:  cpu time      0.0039: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      2.1660: real time      2.1926

 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.6124864E-02  (-0.3157198E-02)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9242728 magnetization 

 Broyden mixing:
  rms(total) = 0.11631E+00    rms(broyden)= 0.11631E+00
  rms(prec ) = 0.15926E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5985
  1.8400  1.8400  1.5421  0.7503  0.7503  0.5504  0.3010  0.3010  0.2156  0.2156
  0.1788  0.1493  0.1056  0.1271  0.1096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89229.51375890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.63482647
  PAW double counting   =     40542.11810534   -37588.71436925
  entropy T*S    EENTRO =        -0.00880535
  eigenvalues    EBANDS =       345.17530676
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.90343516 eV

  energy without entropy =     -579.89462981  energy(sigma->0) =     -579.89903249


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




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


    POTLOK:  cpu time      0.0699: real time      0.0708
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3386: real time      0.3417
  RMM-DIIS:  cpu time      1.3183: real time      1.3310
    ORTHCH:  cpu time      0.0546: real time      0.0550
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1294: real time      0.1309
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.9237: real time      1.9423

 eigenvalue-minimisations  :   662
 total energy-change (2. order) : 0.8011645E-02  (-0.1565450E-02)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9323146 magnetization 

 Broyden mixing:
  rms(total) = 0.85358E-01    rms(broyden)= 0.85354E-01
  rms(prec ) = 0.11440E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  1.8771  1.8771  1.4476  0.8622  0.8622  0.5473  0.4471  0.2938  0.2401  0.2320
  0.1901  0.1636  0.1056  0.1387  0.1174  0.0986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89231.58684499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.60246607
  PAW double counting   =     40561.69096123   -37608.66446866
  entropy T*S    EENTRO =        -0.01477834
  eigenvalues    EBANDS =       347.60726061
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89542351 eV

  energy without entropy =     -579.88064517  energy(sigma->0) =     -579.88803434


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




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


    POTLOK:  cpu time      0.0715: real time      0.0724
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3353: real time      0.3386
  RMM-DIIS:  cpu time      1.3587: real time      1.3715
    ORTHCH:  cpu time      0.0528: real time      0.0532
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.1249: real time      0.1262
    MIXING:  cpu time      0.0039: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.9564: real time      1.9752

 eigenvalue-minimisations  :   682
 total energy-change (2. order) : 0.3311537E-02  (-0.1033495E-02)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9962791 magnetization 

 Broyden mixing:
  rms(total) = 0.50507E-01    rms(broyden)= 0.50505E-01
  rms(prec ) = 0.71798E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  2.0121  2.0121  1.2273  1.2273  0.7497  0.7497  0.5490  0.2892  0.2821  0.2174
  0.2174  0.1818  0.1576  0.1056  0.1360  0.1159  0.0953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89234.06651628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.57909528
  PAW double counting   =     40569.99748441   -37617.15508552
  entropy T*S    EENTRO =        -0.01276935
  eigenvalues    EBANDS =       350.24895734
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89211198 eV

  energy without entropy =     -579.87934263  energy(sigma->0) =     -579.88572730


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




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


    POTLOK:  cpu time      0.0636: real time      0.0694
    SETDIJ:  cpu time      0.0081: real time      0.0081
    EDDIAG:  cpu time      0.3340: real time      0.3423
  RMM-DIIS:  cpu time      1.4028: real time      1.4172
    ORTHCH:  cpu time      0.0510: real time      0.0514
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1268: real time      0.1282
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.9910: real time      2.0212

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.2128088E-02  (-0.7031429E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9268823 magnetization 

 Broyden mixing:
  rms(total) = 0.50035E-01    rms(broyden)= 0.50034E-01
  rms(prec ) = 0.70030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6129
  2.1015  2.1015  1.3286  1.3286  0.7810  0.7810  0.5813  0.2991  0.2991  0.2302
  0.2302  0.1979  0.1709  0.1529  0.1056  0.1337  0.1149  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89239.61927771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.54077904
  PAW double counting   =     40578.15446996   -37625.48328340
  entropy T*S    EENTRO =        -0.01572071
  eigenvalues    EBANDS =       355.93969430
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.88998389 eV

  energy without entropy =     -579.87426318  energy(sigma->0) =     -579.88212354


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




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


    POTLOK:  cpu time      0.0678: real time      0.0699
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3448: real time      0.3479
  RMM-DIIS:  cpu time      1.2994: real time      1.3118
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1249: real time      0.1262
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.9056: real time      1.9250

 eigenvalue-minimisations  :   654
 total energy-change (2. order) : 0.1638581E-02  (-0.3340519E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9449474 magnetization 

 Broyden mixing:
  rms(total) = 0.24563E-01    rms(broyden)= 0.24562E-01
  rms(prec ) = 0.37029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6154
  2.1946  2.1946  1.3395  1.3395  0.8197  0.8197  0.6203  0.3496  0.3343  0.2749
  0.2263  0.2263  0.1868  0.1695  0.1056  0.1509  0.1331  0.1148  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89244.30286953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.51802475
  PAW double counting   =     40577.08808729   -37624.45478122
  entropy T*S    EENTRO =        -0.01397178
  eigenvalues    EBANDS =       360.63830197
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.88834531 eV

  energy without entropy =     -579.87437353  energy(sigma->0) =     -579.88135942


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




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


    POTLOK:  cpu time      0.0629: real time      0.0681
    SETDIJ:  cpu time      0.0081: real time      0.0082
    EDDIAG:  cpu time      0.3369: real time      0.3400
  RMM-DIIS:  cpu time      1.4082: real time      1.4215
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.1247: real time      0.1259
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      2.0056: real time      2.0289

 eigenvalue-minimisations  :   705
 total energy-change (2. order) :-0.3061959E-03  (-0.2801067E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9264394 magnetization 

 Broyden mixing:
  rms(total) = 0.23845E-01    rms(broyden)= 0.23845E-01
  rms(prec ) = 0.33922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  2.3678  2.3678  1.2661  1.2661  1.1463  0.7237  0.7237  0.4689  0.3146  0.2934
  0.2323  0.2323  0.2027  0.1777  0.1056  0.1635  0.1495  0.1332  0.1147  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89248.16957824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.50232933
  PAW double counting   =     40573.45190448   -37620.81040086
  entropy T*S    EENTRO =        -0.01459793
  eigenvalues    EBANDS =       364.48143766
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.88865151 eV

  energy without entropy =     -579.87405358  energy(sigma->0) =     -579.88135254


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




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


    POTLOK:  cpu time      0.0694: real time      0.0704
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3352: real time      0.3384
  RMM-DIIS:  cpu time      1.3733: real time      1.3874
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1250: real time      0.1263
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.9721: real time      1.9921

 eigenvalue-minimisations  :   690
 total energy-change (2. order) :-0.9217828E-03  (-0.1936848E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9357779 magnetization 

 Broyden mixing:
  rms(total) = 0.20845E-01    rms(broyden)= 0.20845E-01
  rms(prec ) = 0.30747E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  2.4084  2.4084  1.3664  1.3664  1.1119  0.7203  0.7203  0.4765  0.4150  0.3117
  0.2845  0.2340  0.2242  0.1990  0.1725  0.1056  0.1578  0.1475  0.1329  0.1147
  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89253.05310548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.48399794
  PAW double counting   =     40566.59630245   -37613.92017170
  entropy T*S    EENTRO =        -0.01408286
  eigenvalues    EBANDS =       369.31056953
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.88957329 eV

  energy without entropy =     -579.87549043  energy(sigma->0) =     -579.88253186


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




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


    POTLOK:  cpu time      0.0637: real time      0.0678
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3368: real time      0.3400
  RMM-DIIS:  cpu time      1.3347: real time      1.3471
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1271: real time      0.1285
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.9308: real time      1.9524

 eigenvalue-minimisations  :   666
 total energy-change (2. order) :-0.6119236E-03  (-0.8403043E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9289540 magnetization 

 Broyden mixing:
  rms(total) = 0.12920E-01    rms(broyden)= 0.12920E-01
  rms(prec ) = 0.18659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  2.4071  2.4071  1.4633  1.4633  1.0069  0.6901  0.6901  0.6222  0.6222  0.3032
  0.3032  0.2370  0.2370  0.2109  0.1997  0.1702  0.1056  0.1557  0.1439  0.1328
  0.1147  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89255.18319575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.47502899
  PAW double counting   =     40563.75704799   -37611.06796406
  entropy T*S    EENTRO =        -0.01443044
  eigenvalues    EBANDS =       371.41847335
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89018521 eV

  energy without entropy =     -579.87575477  energy(sigma->0) =     -579.88296999


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




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


    POTLOK:  cpu time      0.0655: real time      0.0690
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3391: real time      0.3422
  RMM-DIIS:  cpu time      1.4743: real time      1.4831
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1276: real time      0.1289
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      2.0804: real time      2.0976

 eigenvalue-minimisations  :   673
 total energy-change (2. order) :-0.8894206E-03  (-0.5606037E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9280171 magnetization 

 Broyden mixing:
  rms(total) = 0.13527E-01    rms(broyden)= 0.13527E-01
  rms(prec ) = 0.19374E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  2.5008  2.5008  1.5363  1.5363  0.9282  0.8476  0.8476  0.8180  0.5856  0.3208
  0.3208  0.2633  0.2438  0.2162  0.2055  0.1751  0.1651  0.1056  0.1534  0.1432
  0.1328  0.1147  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89256.55292846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.46894065
  PAW double counting   =     40562.14810204   -37609.45152158
  entropy T*S    EENTRO =        -0.01452957
  eigenvalues    EBANDS =       372.77383089
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89107463 eV

  energy without entropy =     -579.87654506  energy(sigma->0) =     -579.88380985


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




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


    POTLOK:  cpu time      0.0732: real time      0.0788
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3412: real time      0.3443
  RMM-DIIS:  cpu time      1.4277: real time      1.4423
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1245: real time      0.1258
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.0378: real time      2.0628

 eigenvalue-minimisations  :   713
 total energy-change (2. order) :-0.1481966E-02  (-0.6948825E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9228752 magnetization 

 Broyden mixing:
  rms(total) = 0.14921E-01    rms(broyden)= 0.14921E-01
  rms(prec ) = 0.21197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  2.8061  2.8061  1.4676  1.4676  1.4649  0.8211  0.8211  0.7589  0.6350  0.3548
  0.3548  0.2677  0.2677  0.2209  0.2209  0.1984  0.1710  0.1056  0.0931  0.1147
  0.1575  0.1488  0.1326  0.1367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89259.03270766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.45928318
  PAW double counting   =     40559.01215164   -37606.29509915
  entropy T*S    EENTRO =        -0.01466441
  eigenvalues    EBANDS =       375.22213345
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89255660 eV

  energy without entropy =     -579.87789219  energy(sigma->0) =     -579.88522440


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




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


    POTLOK:  cpu time      0.0657: real time      0.0705
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3385: real time      0.3415
  RMM-DIIS:  cpu time      1.4055: real time      1.4191
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1246: real time      0.1259
    MIXING:  cpu time      0.0059: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      2.0074: real time      2.0307

 eigenvalue-minimisations  :   689
 total energy-change (2. order) :-0.1177768E-02  (-0.4986288E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9277422 magnetization 

 Broyden mixing:
  rms(total) = 0.99456E-02    rms(broyden)= 0.99454E-02
  rms(prec ) = 0.13301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  3.0185  3.0185  1.5604  1.5254  1.5254  0.8506  0.8506  0.6958  0.6958  0.4510
  0.3231  0.3136  0.2690  0.2384  0.2166  0.2071  0.1914  0.1718  0.1056  0.0931
  0.1567  0.1147  0.1470  0.1330  0.1317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89261.84832943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.45053994
  PAW double counting   =     40554.99122977   -37602.24499960
  entropy T*S    EENTRO =        -0.01441841
  eigenvalues    EBANDS =       377.99841054
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89373437 eV

  energy without entropy =     -579.87931595  energy(sigma->0) =     -579.88652516


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




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


    POTLOK:  cpu time      0.0697: real time      0.0707
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3381: real time      0.3412
  RMM-DIIS:  cpu time      1.3204: real time      1.3325
    ORTHCH:  cpu time      0.0541: real time      0.0545
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1217: real time      0.1230
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.9188: real time      1.9366

 eigenvalue-minimisations  :   667
 total energy-change (2. order) :-0.6030075E-03  (-0.2466514E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9258801 magnetization 

 Broyden mixing:
  rms(total) = 0.72410E-02    rms(broyden)= 0.72409E-02
  rms(prec ) = 0.10887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  3.8603  2.7515  1.6109  1.6109  1.5825  0.9237  0.9237  0.7303  0.7303  0.5304
  0.3423  0.3423  0.2706  0.2706  0.2246  0.2246  0.1985  0.1056  0.1805  0.1701
  0.0931  0.1147  0.1561  0.1460  0.1330  0.1307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89263.40714154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44549466
  PAW double counting   =     40553.59326203   -37600.84195944
  entropy T*S    EENTRO =        -0.01460624
  eigenvalues    EBANDS =       379.54668977
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89433737 eV

  energy without entropy =     -579.87973114  energy(sigma->0) =     -579.88703426


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




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


    POTLOK:  cpu time      0.0697: real time      0.0706
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3421: real time      0.3452
  RMM-DIIS:  cpu time      1.3486: real time      1.3623
    ORTHCH:  cpu time      0.0519: real time      0.0524
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1234: real time      0.1248
    MIXING:  cpu time      0.0063: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.9513: real time      1.9709

 eigenvalue-minimisations  :   678
 total energy-change (2. order) :-0.4693327E-03  (-0.1581648E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9244828 magnetization 

 Broyden mixing:
  rms(total) = 0.77635E-02    rms(broyden)= 0.77634E-02
  rms(prec ) = 0.11362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  4.5123  2.6828  1.6771  1.6771  1.5379  1.0214  1.0214  0.7546  0.7546  0.5645
  0.3858  0.3387  0.2835  0.2835  0.2276  0.2276  0.2016  0.2016  0.1056  0.0931
  0.1721  0.1147  0.1621  0.1546  0.1453  0.1330  0.1288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89264.51724099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44249522
  PAW double counting   =     40552.83620365   -37600.08294226
  entropy T*S    EENTRO =        -0.01438366
  eigenvalues    EBANDS =       380.65113907
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89480671 eV

  energy without entropy =     -579.88042304  energy(sigma->0) =     -579.88761488


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




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


    POTLOK:  cpu time      0.0656: real time      0.0694
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.3369: real time      0.3401
  RMM-DIIS:  cpu time      1.1425: real time      1.1527
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1257: real time      0.1270
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.7392: real time      1.7583

 eigenvalue-minimisations  :   565
 total energy-change (2. order) :-0.2467846E-03  (-0.7283243E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9236507 magnetization 

 Broyden mixing:
  rms(total) = 0.29510E-02    rms(broyden)= 0.29509E-02
  rms(prec ) = 0.40629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  5.0293  2.6493  1.8027  1.8027  1.3018  1.3018  0.9199  0.7649  0.7649  0.6039
  0.5173  0.3421  0.3421  0.2721  0.2721  0.2276  0.2276  0.2042  0.1957  0.1056
  0.0931  0.1714  0.1147  0.1590  0.1531  0.1444  0.1329  0.1287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.07147728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44124294
  PAW double counting   =     40552.73158866   -37599.98082944
  entropy T*S    EENTRO =        -0.01452922
  eigenvalues    EBANDS =       381.20652402
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89505349 eV

  energy without entropy =     -579.88052427  energy(sigma->0) =     -579.88778888


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




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


    POTLOK:  cpu time      0.0772: real time      0.0781
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3387: real time      0.3420
  RMM-DIIS:  cpu time      1.0041: real time      1.0140
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1239: real time      0.1253
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6330

 eigenvalue-minimisations  :   479
 total energy-change (2. order) :-0.1438761E-03  (-0.4059747E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9224782 magnetization 

 Broyden mixing:
  rms(total) = 0.27010E-02    rms(broyden)= 0.27010E-02
  rms(prec ) = 0.36987E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  5.5343  2.6783  1.9627  1.8299  1.3285  1.3285  0.9462  0.8529  0.7643  0.7643
  0.5632  0.3571  0.3498  0.2814  0.2814  0.2317  0.2317  0.2142  0.1998  0.1885
  0.1056  0.0931  0.1710  0.1147  0.1580  0.1515  0.1438  0.1329  0.1283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.27860185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44119525
  PAW double counting   =     40552.78939788   -37600.03979096
  entropy T*S    EENTRO =        -0.01456177
  eigenvalues    EBANDS =       381.41464188
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89519737 eV

  energy without entropy =     -579.88063559  energy(sigma->0) =     -579.88791648


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




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


    POTLOK:  cpu time      0.0681: real time      0.0691
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3342: real time      0.3373
  RMM-DIIS:  cpu time      0.8851: real time      0.8954
    ORTHCH:  cpu time      0.0501: real time      0.0505
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1241: real time      0.1253
    MIXING:  cpu time      0.0077: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time      1.4781: real time      1.4943

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.1236241E-03  (-0.2216235E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9233474 magnetization 

 Broyden mixing:
  rms(total) = 0.22190E-02    rms(broyden)= 0.22189E-02
  rms(prec ) = 0.31252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  5.8990  2.6464  2.0297  1.8944  1.3324  1.3324  1.1349  0.8762  0.7727  0.7727
  0.5700  0.3745  0.3498  0.3034  0.2901  0.2658  0.2363  0.2170  0.2136  0.1949
  0.1056  0.0931  0.1718  0.1701  0.1147  0.1572  0.1494  0.1432  0.1329  0.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.39293655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44175173
  PAW double counting   =     40552.83312270   -37600.08421711
  entropy T*S    EENTRO =        -0.01456341
  eigenvalues    EBANDS =       381.53011241
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89532099 eV

  energy without entropy =     -579.88075758  energy(sigma->0) =     -579.88803928


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




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


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0091: real time      0.0093
    EDDIAG:  cpu time      0.3383: real time      0.3436
  RMM-DIIS:  cpu time      0.8437: real time      0.8520
    ORTHCH:  cpu time      0.0539: real time      0.0543
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1239: real time      0.1251
    MIXING:  cpu time      0.0070: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4598

 eigenvalue-minimisations  :   381
 total energy-change (2. order) :-0.7557292E-04  (-0.1046381E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9238510 magnetization 

 Broyden mixing:
  rms(total) = 0.11099E-02    rms(broyden)= 0.11099E-02
  rms(prec ) = 0.14488E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  6.0892  2.6725  2.1059  1.9081  1.3432  1.3432  1.2354  0.7923  0.7923  0.7949
  0.5617  0.4775  0.3825  0.3370  0.2856  0.2856  0.2547  0.2258  0.2258  0.2035
  0.1942  0.1056  0.0931  0.1147  0.1727  0.1663  0.1568  0.1490  0.1429  0.1329
  0.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.47812790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44216958
  PAW double counting   =     40552.92801004   -37600.18036345
  entropy T*S    EENTRO =        -0.01455747
  eigenvalues    EBANDS =       381.61689909
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89539656 eV

  energy without entropy =     -579.88083909  energy(sigma->0) =     -579.88811783


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




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


    POTLOK:  cpu time      0.0664: real time      0.0711
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3475: real time      0.3506
  RMM-DIIS:  cpu time      0.9349: real time      0.9426
    ORTHCH:  cpu time      0.0476: real time      0.0480
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1271: real time      0.1284
    MIXING:  cpu time      0.0073: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time      1.5399: real time      1.5571

 eigenvalue-minimisations  :   377
 total energy-change (2. order) :-0.4498934E-04  (-0.5923779E-06)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9236602 magnetization 

 Broyden mixing:
  rms(total) = 0.10067E-02    rms(broyden)= 0.10067E-02
  rms(prec ) = 0.13236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  6.3784  2.7727  2.1689  2.0187  1.3821  1.3544  1.3544  0.8858  0.8858  0.7362
  0.7362  0.5746  0.3883  0.3326  0.3149  0.2767  0.2767  0.2268  0.2268  0.2125
  0.1986  0.1871  0.1056  0.0931  0.1714  0.1147  0.1607  0.1554  0.1476  0.1423
  0.1329  0.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.49641921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44250402
  PAW double counting   =     40553.04233807   -37600.29573065
  entropy T*S    EENTRO =        -0.01455205
  eigenvalues    EBANDS =       381.63651360
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89544155 eV

  energy without entropy =     -579.88088950  energy(sigma->0) =     -579.88816553


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




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


    POTLOK:  cpu time      0.0674: real time      0.0730
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3353: real time      0.3384
  RMM-DIIS:  cpu time      0.8210: real time      0.8530
    ORTHCH:  cpu time      0.0497: real time      0.0500
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1259: real time      0.1272
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      1.4160: real time      1.4585

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.5941782E-04  (-0.5322856E-06)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9241709 magnetization 

 Broyden mixing:
  rms(total) = 0.89302E-03    rms(broyden)= 0.89301E-03
  rms(prec ) = 0.11666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  6.5479  2.9030  2.1944  2.0623  1.4552  1.3744  1.3744  0.9336  0.9336  0.7450
  0.7450  0.5751  0.3896  0.3324  0.3324  0.2917  0.2753  0.2510  0.2281  0.2238
  0.2071  0.1056  0.0931  0.1954  0.1147  0.1777  0.1702  0.1329  0.1281  0.1591
  0.1543  0.1416  0.1465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.51656486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44298910
  PAW double counting   =     40553.24348728   -37600.49890709
  entropy T*S    EENTRO =        -0.01455714
  eigenvalues    EBANDS =       381.65911723
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89550097 eV

  energy without entropy =     -579.88094383  energy(sigma->0) =     -579.88822240


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




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


    POTLOK:  cpu time      0.0637: real time      0.0697
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3397: real time      0.3429
  RMM-DIIS:  cpu time      0.7889: real time      0.7964
    ORTHCH:  cpu time      0.0509: real time      0.0512
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1261: real time      0.1275
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time      1.3859: real time      1.4046

 eigenvalue-minimisations  :   333
 total energy-change (2. order) :-0.2519795E-04  (-0.2939756E-06)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9239561 magnetization 

 Broyden mixing:
  rms(total) = 0.43994E-03    rms(broyden)= 0.43994E-03
  rms(prec ) = 0.56664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  6.6594  3.0097  2.1817  2.1817  1.5576  1.3685  1.3685  0.9528  0.9528  0.7524
  0.7524  0.5742  0.5742  0.3892  0.3364  0.3194  0.2781  0.2781  0.2304  0.2304
  0.2117  0.2108  0.1937  0.1056  0.0931  0.1147  0.1728  0.1695  0.1577  0.1281
  0.1329  0.1518  0.1454  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.52460019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44323920
  PAW double counting   =     40553.33656264   -37600.59264858
  entropy T*S    EENTRO =        -0.01455746
  eigenvalues    EBANDS =       381.66804391
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89552617 eV

  energy without entropy =     -579.88096871  energy(sigma->0) =     -579.88824744


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




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


    POTLOK:  cpu time      0.0691: real time      0.0699
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3355: real time      0.3387
  RMM-DIIS:  cpu time      0.7038: real time      0.7097
    ORTHCH:  cpu time      0.0507: real time      0.0511
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1268: real time      0.1282
    MIXING:  cpu time      0.0086: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time      1.3037: real time      1.3155

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.1346945E-04  (-0.1707686E-06)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9241475 magnetization 

 Broyden mixing:
  rms(total) = 0.41810E-03    rms(broyden)= 0.41810E-03
  rms(prec ) = 0.55073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  6.7482  3.1725  2.3008  2.1820  1.6501  1.3474  1.3474  1.1524  0.8425  0.8425
  0.7726  0.7726  0.5762  0.3905  0.3314  0.3314  0.2804  0.2804  0.2500  0.2340
  0.2206  0.2111  0.1056  0.0931  0.1981  0.1898  0.1147  0.1725  0.1672  0.1574
  0.1281  0.1329  0.1513  0.1451  0.1402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.52823079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44338880
  PAW double counting   =     40553.38713794   -37600.64347810
  entropy T*S    EENTRO =        -0.01455013
  eigenvalues    EBANDS =       381.67205753
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89553964 eV

  energy without entropy =     -579.88098951  energy(sigma->0) =     -579.88826458


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




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


    POTLOK:  cpu time      0.0639: real time      0.0685
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3378: real time      0.3412
  RMM-DIIS:  cpu time      0.6183: real time      0.6236
    ORTHCH:  cpu time      0.0505: real time      0.0508
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1262: real time      0.1276
    MIXING:  cpu time      0.0082: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      1.2140: real time      1.2291

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.1111204E-04  (-0.1235229E-06)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9239300 magnetization 

 Broyden mixing:
  rms(total) = 0.25701E-03    rms(broyden)= 0.25701E-03
  rms(prec ) = 0.35559E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  6.8182  3.2580  2.3581  2.2495  1.7353  1.3598  1.3598  1.2011  0.8718  0.8718
  0.7627  0.7627  0.5741  0.3823  0.3823  0.3328  0.3328  0.2780  0.2780  0.2366
  0.2366  0.2192  0.2073  0.1975  0.1056  0.0931  0.1845  0.1147  0.1719  0.1657
  0.1572  0.1281  0.1329  0.1508  0.1447  0.1396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.53146193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44350433
  PAW double counting   =     40553.45763829   -37600.71434793
  entropy T*S    EENTRO =        -0.01456047
  eigenvalues    EBANDS =       381.67577292
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89555075 eV

  energy without entropy =     -579.88099028  energy(sigma->0) =     -579.88827052


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




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


    POTLOK:  cpu time      0.0688: real time      0.0697
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3382: real time      0.3413
  RMM-DIIS:  cpu time      0.6422: real time      0.6472
    ORTHCH:  cpu time      0.0543: real time      0.0549
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1121: real time      1.1217

 eigenvalue-minimisations  :   161
 total energy-change (2. order) :-0.3463741E-05  (-0.5334867E-07)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9239300 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1070.56541113
  Ewald energy   TEWEN  =     56902.65742002
  -Hartree energ DENC   =    -89265.53741726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -2036.44353439
  PAW double counting   =     40553.48100015   -37600.73783003
  entropy T*S    EENTRO =        -0.01455681
  eigenvalues    EBANDS =       381.68187141
  atomic energy  EATOM  =     29414.45208156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.89555422 eV

  energy without entropy =     -579.88099741  energy(sigma->0) =     -579.88827581


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




 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 -64.5309       2 -64.5213       3 -64.5288       4 -64.5030       5 -64.5278
       6 -64.5430       7 -64.5366       8 -64.5220       9 -64.5299      10 -64.5191
      11 -64.5399      12 -64.5595      13 -64.5445      14 -64.5518      15 -64.5228
      16 -64.5289      17 -64.8865      18 -64.9061      19 -64.8882      20 -64.9165
      21 -64.8692      22 -64.9013      23 -64.9147      24 -64.8976      25 -64.8872
      26 -64.9161      27 -64.9200      28 -64.9026      29 -64.9132      30 -64.9243
      31 -64.9252      32 -64.9213      33 -64.9869      34 -65.0285      35 -64.9863
      36 -64.9819      37 -65.0107      38 -64.9682      39 -64.9761      40 -64.9898
      41 -65.0203      42 -65.0050      43 -64.9974      44 -64.9636      45 -64.9915
      46 -64.9297      47 -65.0127      48 -64.9954      49 -64.5581      50 -64.5834
      51 -64.5439      52 -64.5782      53 -64.5685      54 -64.5743      55 -64.5546
      56 -64.5664      57 -64.5485      58 -64.5693      59 -64.5780      60 -64.5747
      61 -64.7549      62 -64.5377      63 -64.5526      64 -64.5454      65 -66.1839
      66 -36.1212      67 -36.0902      68 -34.2040
 
 
 
 E-fermi :   3.7532     XC(G=0):  -7.9658     alpha+bet : -9.6324

 Fermi energy:         3.7532340587

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4311      2.00000
      2      -4.5788      2.00000
      3      -3.7786      2.00000
      4      -3.5043      2.00000
      5      -2.4429      2.00000
      6      -2.2328      2.00000
      7      -2.2092      2.00000
      8      -2.2053      2.00000
      9      -2.1745      2.00000
     10      -2.1423      2.00000
     11      -2.1327      2.00000
     12      -2.1154      2.00000
     13      -2.1132      2.00000
     14      -2.1094      2.00000
     15      -2.1057      2.00000
     16      -2.1040      2.00000
     17      -2.0925      2.00000
     18      -2.0522      2.00000
     19      -1.9560      2.00000
     20      -1.9516      2.00000
     21      -1.9476      2.00000
     22      -1.7087      2.00000
     23      -1.6970      2.00000
     24      -1.4728      2.00000
     25      -1.4675      2.00000
     26      -1.4670      2.00000
     27      -1.4595      2.00000
     28      -1.4487      2.00000
     29      -1.4398      2.00000
     30      -1.4126      2.00000
     31      -1.4091      2.00000
     32      -1.4042      2.00000
     33      -1.3999      2.00000
     34      -1.3985      2.00000
     35      -1.3505      2.00000
     36      -1.2402      2.00000
     37      -1.2331      2.00000
     38      -1.2310      2.00000
     39      -1.2240      2.00000
     40      -1.2224      2.00000
     41      -1.2171      2.00000
     42      -1.2081      2.00000
     43      -1.2045      2.00000
     44      -1.1995      2.00000
     45      -1.1814      2.00000
     46      -1.1788      2.00000
     47      -1.1523      2.00000
     48      -1.1323      2.00000
     49      -1.1221      2.00000
     50      -1.0945      2.00000
     51      -0.8327      2.00000
     52      -0.8216      2.00000
     53      -0.8177      2.00000
     54      -0.8155      2.00000
     55      -0.8076      2.00000
     56      -0.8015      2.00000
     57      -0.7417      2.00000
     58      -0.7377      2.00000
     59      -0.6799      2.00000
     60      -0.6303      2.00000
     61      -0.6254      2.00000
     62      -0.6239      2.00000
     63      -0.6189      2.00000
     64      -0.6156      2.00000
     65      -0.6126      2.00000
     66      -0.6091      2.00000
     67      -0.6036      2.00000
     68      -0.6004      2.00000
     69      -0.5922      2.00000
     70      -0.5882      2.00000
     71      -0.5729      2.00000
     72      -0.5718      2.00000
     73      -0.5466      2.00000
     74      -0.4680      2.00000
     75      -0.3772      2.00000
     76      -0.3679      2.00000
     77      -0.3662      2.00000
     78      -0.3583      2.00000
     79      -0.3538      2.00000
     80      -0.3356      2.00000
     81      -0.2895      2.00000
     82      -0.2858      2.00000
     83      -0.2766      2.00000
     84      -0.2754      2.00000
     85      -0.2544      2.00000
     86      -0.1793      2.00000
     87       0.0185      2.00000
     88       0.0274      2.00000
     89       0.0363      2.00000
     90       0.0395      2.00000
     91       0.0427      2.00000
     92       0.0502      2.00000
     93       0.0511      2.00000
     94       0.0562      2.00000
     95       0.0714      2.00000
     96       0.1563      2.00000
     97       0.1598      2.00000
     98       0.1701      2.00000
     99       0.1785      2.00000
    100       0.1952      2.00000
    101       0.2070      2.00000
    102       0.2965      2.00000
    103       0.3096      2.00000
    104       0.3117      2.00000
    105       0.3136      2.00000
    106       0.3191      2.00000
    107       0.3286      2.00000
    108       0.4324      2.00000
    109       0.4373      2.00000
    110       0.4400      2.00000
    111       0.4416      2.00000
    112       0.4507      2.00000
    113       0.4855      2.00000
    114       0.6818      2.00000
    115       0.6842      2.00000
    116       0.6860      2.00000
    117       0.6900      2.00000
    118       0.6930      2.00000
    119       0.7520      2.00000
    120       0.9636      2.00000
    121       0.9676      2.00000
    122       0.9700      2.00000
    123       0.9766      2.00000
    124       0.9818      2.00000
    125       0.9866      2.00000
    126       1.0044      2.00000
    127       1.0205      2.00000
    128       1.0215      2.00000
    129       1.0249      2.00000
    130       1.0261      2.00000
    131       1.0332      2.00000
    132       1.0407      2.00000
    133       1.0477      2.00000
    134       1.0578      2.00000
    135       1.0646      2.00000
    136       1.0871      2.00000
    137       1.1495      2.00000
    138       1.1523      2.00000
    139       1.1852      2.00000
    140       1.1980      2.00000
    141       1.2072      2.00000
    142       1.2473      2.00000
    143       1.2781      2.00000
    144       1.2828      2.00000
    145       1.2850      2.00000
    146       1.2889      2.00000
    147       1.2966      2.00000
    148       1.3204      2.00000
    149       1.3468      2.00000
    150       1.4498      2.00000
    151       1.4620      2.00000
    152       1.4698      2.00000
    153       1.4731      2.00000
    154       1.4768      2.00000
    155       1.4909      2.00000
    156       1.5643      2.00000
    157       1.6637      2.00000
    158       1.6737      2.00000
    159       1.6842      2.00000
    160       1.6898      2.00000
    161       1.7024      2.00000
    162       1.7105      2.00000
    163       1.7242      2.00000
    164       1.7396      2.00000
    165       1.7491      2.00000
    166       1.7613      2.00000
    167       1.7638      2.00000
    168       1.7743      2.00000
    169       1.7785      2.00000
    170       1.7871      2.00000
    171       1.7895      2.00000
    172       1.8005      2.00000
    173       1.8098      2.00000
    174       1.8273      2.00000
    175       1.8523      2.00000
    176       1.8749      2.00000
    177       1.8814      2.00000
    178       1.8844      2.00000
    179       1.8895      2.00000
    180       1.8949      2.00000
    181       1.9023      2.00000
    182       1.9034      2.00000
    183       1.9291      2.00000
    184       1.9554      2.00000
    185       1.9649      2.00000
    186       1.9681      2.00000
    187       1.9703      2.00000
    188       1.9757      2.00000
    189       1.9842      2.00000
    190       2.0118      2.00000
    191       2.0474      2.00000
    192       2.0523      2.00000
    193       2.0597      2.00000
    194       2.0645      2.00000
    195       2.0766      2.00000
    196       2.0777      2.00000
    197       2.0798      2.00000
    198       2.0821      2.00000
    199       2.0868      2.00000
    200       2.0905      2.00000
    201       2.0945      2.00000
    202       2.1620      2.00000
    203       2.1839      2.00000
    204       2.1854      2.00000
    205       2.1909      2.00000
    206       2.1928      2.00000
    207       2.2051      2.00000
    208       2.2094      2.00000
    209       2.2118      2.00000
    210       2.2171      2.00000
    211       2.2200      2.00000
    212       2.2224      2.00000
    213       2.2249      2.00000
    214       2.2273      2.00000
    215       2.2314      2.00000
    216       2.2557      2.00000
    217       2.3765      2.00000
    218       2.3946      2.00000
    219       2.4118      2.00000
    220       2.5312      2.00000
    221       2.6864      2.00000
    222       2.7210      2.00000
    223       2.7482      2.00000
    224       2.7579      2.00000
    225       2.7716      2.00000
    226       2.7735      2.00000
    227       2.7756      2.00000
    228       2.7793      2.00000
    229       2.7808      2.00000
    230       2.8843      2.00000
    231       2.8902      2.00000
    232       3.0764      2.00000
    233       3.0834      2.00000
    234       3.0848      2.00000
    235       3.0890      2.00000
    236       3.0984      2.00000
    237       3.1042      2.00000
    238       3.1140      2.00000
    239       3.1169      2.00000
    240       3.1313      2.00000
    241       3.1379      2.00000
    242       3.1605      2.00000
    243       3.1843      2.00000
    244       3.2026      2.00000
    245       3.2241      2.00000
    246       3.2334      2.00000
    247       3.2464      2.00000
    248       3.2589      2.00000
    249       3.2647      2.00000
    250       3.6204      2.00000
    251       3.6675      2.00000
    252       3.6991      2.00000
    253       3.7100      2.00000
    254       3.7142      2.00000
    255       3.7223      1.99999
    256       3.7245      1.99995
    257       3.7304      1.99879
    258       3.7385      1.96302
    259       3.7424      1.87575
    260       3.7505      1.29905
    261       3.7554      0.75687
    262       3.7646      0.10657
    263       3.7846      0.00001
    264       3.7961      0.00000
    265       3.7989      0.00000
    266       3.8007      0.00000
    267       3.8016      0.00000
    268       3.8079      0.00000
    269       3.8108      0.00000
    270       3.8209      0.00000
    271       3.8409      0.00000
    272       3.8645      0.00000
    273       3.8677      0.00000
    274       3.8820      0.00000
    275       3.8897      0.00000
    276       3.9006      0.00000
    277       3.9044      0.00000
    278       3.9110      0.00000
    279       3.9207      0.00000
    280       3.9323      0.00000
    281       3.9342      0.00000
    282       3.9566      0.00000
    283       4.0079      0.00000
    284       4.0301      0.00000
    285       4.0367      0.00000
    286       4.0583      0.00000
    287       4.1424      0.00000
    288       4.4228      0.00000
    289       4.5694      0.00000
    290       4.6101      0.00000
    291       4.6372      0.00000
    292       4.6464      0.00000
    293       4.6488      0.00000
    294       4.6545      0.00000
    295       4.6626      0.00000
    296       4.6633      0.00000
    297       4.6803      0.00000
    298       4.7030      0.00000
    299       4.7173      0.00000
    300       4.7223      0.00000
    301       4.7270      0.00000
    302       4.7369      0.00000
    303       4.7401      0.00000
    304       4.7521      0.00000
    305       4.7820      0.00000
    306       4.8798      0.00000
    307       4.8873      0.00000
    308       4.9653      0.00000
    309       5.1021      0.00000
    310       5.1223      0.00000
    311       5.1361      0.00000
    312       5.1407      0.00000
    313       5.1534      0.00000
    314       5.1874      0.00000
    315       5.2262      0.00000
    316       5.2344      0.00000
    317       5.2565      0.00000
    318       5.2592      0.00000
    319       5.2902      0.00000
    320       5.3273      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
 -3.473   0.002   0.000   0.000   0.002  -3.653   0.002   0.000
  0.002  -3.557  -0.001  -0.001   0.001   0.002  -3.734  -0.001
  0.000  -0.001  -3.585  -0.000   0.001   0.000  -0.001  -3.761
  0.000  -0.001  -0.000  -3.562   0.001   0.000  -0.001  -0.000
  0.002   0.001   0.001   0.001  -3.472   0.002   0.001   0.001
 -3.653   0.002   0.000   0.000   0.002  -3.805   0.002   0.000
  0.002  -3.734  -0.001  -0.001   0.001   0.002  -3.883  -0.001
  0.000  -0.001  -3.761  -0.000   0.001   0.000  -0.001  -3.910
  0.000  -0.001  -0.000  -3.739   0.001   0.000  -0.001  -0.000
  0.002   0.001   0.001   0.001  -3.653   0.002   0.001   0.000
  0.000   0.000   0.024  -0.001   0.001   0.000   0.000   0.024
 -0.001  -0.001  -0.041   0.001  -0.001  -0.001  -0.001  -0.040
  0.000  -0.002  -0.000  -0.000  -0.002   0.000  -0.002  -0.000
 -0.000   0.001  -0.005   0.000  -0.000  -0.000   0.001  -0.005
 -0.000  -0.000  -0.000  -0.002   0.000  -0.000  -0.000  -0.000
  0.000   0.003  -0.001  -0.000  -0.002   0.000   0.003  -0.001
 -0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001  -0.002
  0.000  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.724   0.024   0.001   0.071   0.057  -1.395  -0.011  -0.001   0.006  -0.029  -0.008   0.000   0.002   0.004   0.042  -0.000
  0.024   1.385  -0.019  -0.001   0.079  -0.010  -0.917   0.010  -0.001  -0.002  -0.001   0.000  -0.222  -0.002  -0.001   0.001
  0.001  -0.019   1.603  -0.021  -0.022  -0.001   0.010  -1.189   0.010   0.012   0.261   0.001   0.000  -0.204   0.001   0.000
  0.071  -0.001  -0.021   1.316  -0.005   0.005  -0.001   0.010  -0.880   0.003  -0.003   0.000   0.001   0.006  -0.210  -0.000
  0.057   0.079  -0.022  -0.005   1.748  -0.029  -0.001   0.013   0.004  -1.409  -0.009  -0.000   0.032   0.002   0.002  -0.001
 -1.395  -0.010  -0.001   0.005  -0.029   2.500   0.004   0.000  -0.098   0.017   0.005  -0.000  -0.001  -0.002  -0.050  -0.000
 -0.011  -0.917   0.010  -0.001  -0.001   0.004   1.793  -0.006   0.001  -0.091  -0.001  -0.000   0.254   0.001   0.001  -0.007
 -0.001   0.010  -1.189   0.010   0.013   0.000  -0.006   2.127  -0.005  -0.008  -0.353  -0.013  -0.000   0.340  -0.000  -0.000
  0.006  -0.001   0.010  -0.880   0.004  -0.098   0.001  -0.005   1.773  -0.004  -0.002  -0.000  -0.000  -0.003   0.248  -0.000
 -0.029  -0.002   0.012   0.003  -1.409   0.017  -0.091  -0.008  -0.004   2.509   0.006  -0.000  -0.044  -0.000  -0.000   0.000
 -0.008  -0.001   0.261  -0.003  -0.009   0.005  -0.001  -0.353  -0.002   0.006   1.652   0.042  -0.001   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  -0.222   0.000   0.001   0.032  -0.001   0.254  -0.000  -0.000  -0.044  -0.001   0.000   0.287   0.003   0.001  -0.003
  0.004  -0.002  -0.204   0.006   0.002  -0.002   0.001   0.340  -0.003  -0.000   0.169   0.007   0.003   0.194   0.001  -0.000
  0.042  -0.001   0.001  -0.210   0.002  -0.050   0.001  -0.000   0.248  -0.000   0.000  -0.000   0.001   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   0.001  -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        0.608   0.539   6.492   7.639
    2        0.609   0.533   6.502   7.645
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.497   7.640
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.498   7.642
   12        0.604   0.538   6.502   7.645
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.730
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.739
   55        0.627   0.561   6.552   7.740
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.548   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.729
   65        1.226   2.599   0.000   3.825
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.018  45.898 419.496 508.412
 
    CHARGE:  cpu time      0.1264: real time      0.1277
    FORLOC:  cpu time      0.0326: real time      0.0327
    FORNL :  cpu time      0.5300: real time      0.5352
    STRESS:  cpu time      1.5770: real time      1.5930
    FORCOR:  cpu time      0.0680: real time      0.0685
    FORHAR:  cpu time      0.0275: real time      0.0277
    MIXING:  cpu time      0.0084: real time      0.0084
    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   80185.12813 80217.50956************   -12.40783    -7.32277   -28.54105
  Hartree 87721.41036 87720.02686-86175.80019     0.48857    -4.59485   -12.52403
  E(xc)   -2445.55027 -2445.62024 -2436.37903     0.08239    -0.17184    -0.30273
  Local  ************************181494.52875     7.95461    10.38003    36.93424
  n-local   696.06486   695.84358   593.56697     0.39519     0.31327    -0.19338
  augment  2918.94216  2919.94903  2843.92204    -0.73007     0.24640     0.50826
  Kinetic  6151.96981  6139.73579  6060.96683     4.36333     1.37902     4.49083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.56232   -63.50381   -48.77702     0.14619     0.22926     0.37215
  in kB     -56.67456   -56.62239   -43.49143     0.13035     0.20441     0.33182
  external pressure =      -52.26 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
 -----------------------------------------------------------------------------------------------
   0.202E+00 -.378E-01 0.138E+04   -.152E+00 0.472E-02 -.137E+04   -.419E-01 -.651E-01 -.367E+01   -.803E-03 -.790E-03 -.117E-02
   0.880E-01 0.675E+00 0.138E+04   -.130E+00 -.643E+00 -.137E+04   -.126E+00 0.606E-01 -.404E+01   0.121E-02 0.948E-03 -.143E-02
   0.113E+00 0.224E+00 0.138E+04   -.159E+00 -.157E+00 -.137E+04   0.294E-01 0.411E-01 -.376E+01   -.112E-02 -.431E-03 -.123E-02
   0.681E+00 0.482E+00 0.138E+04   -.700E+00 -.520E+00 -.137E+04   -.367E-01 -.514E-01 -.432E+01   0.117E-02 0.137E-03 -.104E-02
   -.287E-02 0.475E+00 0.138E+04   0.146E+00 -.514E+00 -.137E+04   0.193E+00 0.696E-01 -.401E+01   0.458E-03 0.108E-02 -.207E-02
   -.748E-01 -.101E+00 0.138E+04   0.140E+00 0.154E+00 -.137E+04   -.150E+00 -.941E-01 -.369E+01   -.869E-03 -.641E-03 -.185E-02
   -.174E+00 0.684E+00 0.138E+04   0.130E+00 -.683E+00 -.137E+04   0.113E+00 0.394E-01 -.377E+01   0.120E-02 0.328E-03 -.145E-02
   -.813E+00 0.300E+00 0.138E+04   0.734E+00 -.324E+00 -.137E+04   0.454E-02 -.121E+00 -.387E+01   -.123E-02 -.252E-03 -.186E-02
   -.388E+00 -.343E+00 0.138E+04   0.442E+00 0.189E+00 -.137E+04   -.323E-02 -.839E-02 -.410E+01   -.138E-02 -.104E-02 -.128E-02
   0.717E+00 -.232E+00 0.138E+04   -.754E+00 0.195E+00 -.137E+04   0.482E-03 -.943E-01 -.417E+01   0.829E-03 0.293E-03 -.111E-02
   -.580E+00 -.188E+00 0.138E+04   0.454E+00 0.296E+00 -.137E+04   0.289E-01 0.566E-01 -.403E+01   -.168E-02 -.622E-03 -.129E-02
   0.804E-01 -.122E-01 0.138E+04   -.141E+00 -.325E-01 -.137E+04   0.110E+00 0.827E-01 -.434E+01   0.830E-03 0.975E-03 -.148E-02
   0.454E+00 -.383E+00 0.138E+04   -.425E+00 0.336E+00 -.137E+04   0.760E-01 0.111E+00 -.376E+01   0.177E-02 0.924E-03 -.102E-02
   -.780E+00 -.371E+00 0.138E+04   0.741E+00 0.339E+00 -.137E+04   -.960E-02 -.103E-01 -.364E+01   -.121E-02 -.408E-03 -.146E-02
   0.463E+00 -.412E+00 0.138E+04   -.446E+00 0.513E+00 -.137E+04   0.162E+00 0.133E+00 -.417E+01   0.154E-02 0.552E-03 -.182E-02
   -.217E+00 -.882E+00 0.138E+04   0.137E+00 0.838E+00 -.137E+04   -.517E-01 0.293E-01 -.392E+01   -.734E-03 -.105E-02 -.169E-02
   -.598E-01 0.135E+00 0.483E+03   0.866E-01 -.102E+00 -.483E+03   0.965E-03 -.309E-01 -.648E+00   -.120E-03 0.170E-03 -.185E-02
   0.298E-01 0.748E+00 0.483E+03   -.571E-01 -.799E+00 -.483E+03   -.221E-01 0.275E-04 -.820E+00   0.687E-04 0.561E-03 -.246E-02
   0.983E+00 0.803E+00 0.483E+03   -.950E+00 -.766E+00 -.483E+03   0.336E-01 0.194E-02 -.664E+00   -.182E-03 0.450E-03 -.929E-03
   0.578E+00 0.172E+01 0.484E+03   -.558E+00 -.166E+01 -.484E+03   -.940E-02 -.183E-01 -.738E+00   0.357E-03 0.572E-03 -.244E-02
   0.556E-01 0.112E-01 0.483E+03   -.121E+00 -.252E-01 -.483E+03   -.163E+00 -.115E+00 -.685E+00   0.373E-03 -.237E-03 -.336E-02
   -.722E-01 -.111E+01 0.483E+03   0.925E-01 0.112E+01 -.483E+03   0.643E-01 -.963E-02 -.774E+00   -.280E-03 -.660E-03 -.290E-02
   -.448E+00 0.151E+01 0.485E+03   0.507E+00 -.142E+01 -.485E+03   -.526E-01 0.430E-02 -.706E+00   -.310E-03 0.632E-03 -.384E-02
   -.101E+01 0.355E+00 0.483E+03   0.996E+00 -.357E+00 -.483E+03   0.101E-01 0.383E-01 -.859E+00   0.110E-03 0.251E-03 -.272E-02
   0.693E+00 -.343E+00 0.483E+03   -.667E+00 0.364E+00 -.483E+03   -.679E-01 0.432E-01 -.622E+00   0.207E-03 -.600E-03 -.789E-03
   0.172E+01 -.755E-01 0.485E+03   -.166E+01 0.429E-01 -.486E+03   0.454E-02 -.129E-01 -.740E+00   0.385E-03 0.809E-04 -.127E-02
   -.557E+00 0.223E-01 0.482E+03   0.600E+00 -.218E-01 -.482E+03   -.357E-01 -.931E-01 -.701E+00   -.252E-03 -.224E-03 -.134E-02
   0.104E+01 -.448E+00 0.483E+03   -.112E+01 0.458E+00 -.483E+03   -.366E-01 -.442E-01 -.782E+00   0.826E-03 -.288E-03 -.167E-02
   -.296E+00 0.793E-01 0.486E+03   0.338E+00 -.514E-01 -.486E+03   -.624E-01 -.257E-01 -.932E+00   0.554E-04 0.882E-04 -.361E-02
   -.209E+01 -.478E+00 0.485E+03   0.200E+01 0.493E+00 -.485E+03   0.299E-01 -.178E-01 -.783E+00   -.670E-03 -.313E-03 -.305E-02
   0.865E+00 -.143E+01 0.485E+03   -.749E+00 0.143E+01 -.485E+03   0.944E-02 -.625E-01 -.670E+00   0.502E-03 -.119E-03 -.355E-02
   -.132E+01 -.121E+01 0.485E+03   0.127E+01 0.116E+01 -.485E+03   -.592E-01 0.127E-01 -.854E+00   -.109E-02 -.379E-03 -.374E-02
   0.286E+01 -.138E+01 -.428E+03   -.295E+01 0.132E+01 0.429E+03   -.101E+00 0.128E+00 -.206E+00   -.549E-04 0.155E-02 -.757E-03
   0.152E+01 0.499E+01 -.423E+03   -.148E+01 -.503E+01 0.424E+03   0.251E-01 0.629E-01 -.227E+00   -.143E-04 0.219E-03 -.478E-03
   0.909E+00 0.278E+01 -.430E+03   -.936E+00 -.282E+01 0.430E+03   -.327E-01 -.150E+00 -.217E+00   0.905E-03 0.631E-03 0.295E-03
   0.603E+01 0.386E+01 -.421E+03   -.604E+01 -.381E+01 0.422E+03   -.524E-01 -.118E+00 -.162E+00   -.104E-02 0.440E-03 -.194E-03
   -.126E+01 0.584E+01 -.423E+03   0.121E+01 -.585E+01 0.424E+03   -.676E-01 -.211E-01 -.298E+00   -.621E-03 -.472E-03 -.590E-03
   -.292E+01 -.237E+01 -.428E+03   0.296E+01 0.239E+01 0.429E+03   0.129E+00 0.471E-01 -.172E+00   0.694E-03 0.815E-03 -.684E-03
   -.161E+01 0.458E+01 -.415E+03   0.167E+01 -.428E+01 0.416E+03   -.512E-01 -.284E+00 -.270E+00   -.933E-03 0.415E-04 -.157E-02
   -.590E+01 0.137E+01 -.424E+03   0.581E+01 -.129E+01 0.424E+03   0.141E+00 -.813E-01 -.895E-01   0.109E-02 0.299E-03 -.898E-03
   -.434E+01 -.254E+01 -.426E+03   0.421E+01 0.253E+01 0.427E+03   0.110E+00 0.134E+00 -.246E+00   0.147E-02 -.275E-03 0.324E-04
   0.635E+01 -.114E+01 -.426E+03   -.626E+01 0.108E+01 0.427E+03   0.178E-01 0.999E-01 -.133E+00   -.445E-03 -.521E-03 0.572E-03
   -.455E+01 -.169E+01 -.425E+03   0.449E+01 0.162E+01 0.425E+03   0.169E+00 -.618E-02 -.159E+00   0.889E-03 -.499E-04 -.128E-02
   0.133E+01 0.152E+01 -.430E+03   -.128E+01 -.145E+01 0.431E+03   0.535E-01 0.350E-01 -.750E-01   0.318E-03 -.844E-03 0.515E-03
   0.233E+01 -.309E+01 -.411E+03   -.216E+01 0.297E+01 0.412E+03   -.142E+00 0.146E+00 -.141E+00   -.123E-02 -.691E-03 -.151E-02
   -.382E+01 -.206E+01 -.419E+03   0.362E+01 0.182E+01 0.419E+03   0.242E+00 0.215E+00 -.141E+00   0.243E-03 -.288E-03 -.189E-02
   0.617E+01 -.508E+01 -.421E+03   -.620E+01 0.502E+01 0.422E+03   -.299E-01 0.489E-01 -.337E+00   -.939E-03 -.101E-02 -.835E-03
   -.272E+01 -.595E+01 -.421E+03   0.277E+01 0.585E+01 0.421E+03   -.547E-01 0.143E+00 -.987E-01   -.265E-03 0.196E-03 -.222E-02
   -.117E+01 0.217E+00 -.137E+04   0.116E+01 -.261E+00 0.137E+04   -.433E-01 -.269E-01 0.457E+01   0.839E-03 0.102E-02 0.372E-03
   0.157E+00 0.199E+02 -.137E+04   -.168E+00 -.195E+02 0.137E+04   -.771E-03 -.118E+00 0.461E+01   0.126E-03 -.101E-02 0.116E-02
   0.157E+02 0.701E+01 -.137E+04   -.156E+02 -.703E+01 0.136E+04   0.135E+00 0.825E-01 0.513E+01   -.618E-03 0.153E-02 0.282E-03
   0.178E+02 0.350E+02 -.133E+04   -.179E+02 -.360E+02 0.133E+04   0.397E-01 0.761E+00 0.531E+01   -.104E-02 0.204E-04 0.441E-03
   0.275E+01 -.293E+01 -.137E+04   -.271E+01 0.285E+01 0.137E+04   0.693E-01 0.580E-01 0.439E+01   -.788E-03 -.120E-03 0.114E-02
   -.236E+01 -.179E+02 -.137E+04   0.233E+01 0.177E+02 0.137E+04   -.111E+00 -.265E-01 0.460E+01   -.176E-03 0.205E-02 0.584E-03
   -.188E+02 0.182E+02 -.135E+04   0.191E+02 -.190E+02 0.134E+04   -.380E-01 0.447E+00 0.460E+01   0.589E-04 -.520E-03 0.921E-03
   -.130E+02 0.559E+01 -.137E+04   0.128E+02 -.549E+01 0.137E+04   -.508E-01 -.542E-01 0.469E+01   0.161E-02 0.884E-03 0.101E-02
   -.232E+01 -.372E+00 -.137E+04   0.207E+01 0.362E+00 0.137E+04   -.154E-02 -.388E-01 0.472E+01   0.837E-03 -.959E-04 0.412E-03
   0.551E+02 0.434E+01 -.133E+04   -.560E+02 -.399E+01 0.132E+04   0.794E+00 -.246E+00 0.585E+01   -.203E-02 -.453E-03 0.182E-03
   -.161E+02 -.880E+01 -.137E+04   0.157E+02 0.860E+01 0.137E+04   -.900E-01 -.495E-01 0.487E+01   0.206E-02 -.711E-03 0.517E-03
   0.215E+02 -.847E+01 -.137E+04   -.211E+02 0.842E+01 0.136E+04   0.117E-01 0.327E-02 0.481E+01   -.114E-02 -.921E-03 0.942E-03
   -.303E+02 0.354E+01 -.120E+04   0.305E+02 -.323E+01 0.120E+04   -.628E+00 -.460E+00 0.634E+00   -.841E-03 -.695E-03 0.716E-03
   -.273E+02 0.605E+01 -.135E+04   0.284E+02 -.597E+01 0.135E+04   -.613E+00 0.975E-01 0.452E+01   0.206E-02 -.277E-03 0.905E-03
   0.810E+01 -.322E+02 -.134E+04   -.865E+01 0.331E+02 0.133E+04   0.264E+00 -.494E+00 0.468E+01   -.179E-02 -.531E-03 0.426E-03
   -.138E+02 -.267E+02 -.135E+04   0.144E+02 0.275E+02 0.134E+04   -.130E+00 -.523E+00 0.443E+01   0.865E-03 -.158E-03 0.617E-03
   0.250E+02 0.109E+02 -.866E+03   -.310E+02 -.133E+02 0.853E+03   0.587E+01 0.243E+01 0.125E+02   -.315E-03 -.243E-03 0.461E-03
   0.234E+02 -.537E+02 -.189E+03   -.257E+02 0.594E+02 0.193E+03   0.232E+01 -.578E+01 -.390E+01   -.663E-04 -.335E-04 0.124E-03
   -.143E+02 0.550E+02 -.190E+03   0.161E+02 -.607E+02 0.194E+03   -.169E+01 0.576E+01 -.419E+01   -.202E-04 -.293E-04 0.104E-03
   -.358E+02 -.160E+02 -.193E+03   0.370E+02 0.166E+02 0.194E+03   -.107E+01 -.558E+00 -.109E+01   0.411E-04 -.840E-04 0.211E-03
 -----------------------------------------------------------------------------------------------
   -.536E+01 -.148E+01 0.262E+01   0.156E-12 -.163E-12 0.603E-11   0.534E+01 0.151E+01 -.252E+01   -.305E-03 -.358E-03 -.627E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00005      1.57380      0.00000         0.007779     -0.099303      1.151669
      2.72580      1.57380      0.00000        -0.166194      0.092553      1.031796
     -1.36298      3.93446      0.00000        -0.017936      0.107082      1.142322
      1.36287      3.93446      0.00000        -0.054062     -0.088877      1.013771
      5.45165      1.57380      0.00000         0.336993      0.031418      0.964760
      8.17749      1.57380      0.00000        -0.085442     -0.042194      1.040874
      4.08872      3.93446      0.00000         0.070589      0.041066      1.146695
      6.81457      3.93446      0.00000        -0.075329     -0.146521      1.060408
     -2.72590      6.29511      0.00000         0.050516     -0.164520      1.009558
     -0.00005      6.29511      0.00000        -0.035216     -0.132094      1.004303
     -4.08883      8.65577      0.00000        -0.098118      0.163499      1.116491
     -1.36298      8.65577      0.00000         0.051113      0.038625      1.233621
      2.72580      6.29511      0.00000         0.107577      0.064937      1.140296
      5.45164      6.29511      0.00000        -0.048876     -0.043076      1.190389
      1.36287      8.65577      0.00000         0.180519      0.234370      0.973044
      4.08872      8.65577      0.00000        -0.131775     -0.016567      1.062277
      1.36298      0.78685      2.15090         0.027905      0.002374     -0.980267
      4.08883      0.78685      2.15090        -0.049052     -0.051191     -1.119261
      0.00005      3.14751      2.15090         0.065968      0.038868     -1.064600
      2.72590      3.14751      2.15090         0.010841      0.043724     -1.037059
      6.81468      0.78685      2.15090        -0.227065     -0.129581     -0.907926
      9.54053      0.78685      2.15090         0.084588     -0.002526     -1.124558
      5.45175      3.14751      2.15090         0.005998      0.092806     -0.933487
      8.17761      3.14751      2.15090        -0.002160      0.035461     -1.189093
     -1.36287      5.50816      2.15090        -0.041184      0.063548     -0.996207
      1.36298      5.50816      2.15090         0.058604     -0.045789     -1.025658
     -2.72580      7.86882      2.15090         0.007075     -0.093113     -1.066758
      0.00005      7.86882      2.15090        -0.113918     -0.035013     -1.081135
      4.08883      5.50816      2.15090        -0.020047      0.001946     -1.176474
      6.81468      5.50816      2.15090        -0.060692     -0.003313     -0.999469
      2.72590      7.86882      2.15090         0.126492     -0.064687     -0.950185
      5.45176      7.86882      2.15090        -0.108453     -0.029767     -1.067021
      0.00105      1.57448      4.28302        -0.191134      0.067624      0.220113
      2.72548      1.56697      4.28574         0.062682      0.023578      0.396994
     -1.36170      3.93467      4.28278        -0.058903     -0.193849      0.214467
      1.35969      3.93819      4.28206        -0.064728     -0.065303      0.122395
      5.45148      1.57575      4.28486        -0.120948     -0.031368      0.220560
      8.17767      1.57550      4.28255         0.168572      0.072009      0.230715
      4.09327      3.93639      4.28642         0.007461      0.020186      0.198151
      6.81270      3.93529      4.27965         0.060729      0.000385      0.207865
     -2.72661      6.29110      4.28848        -0.015987      0.120369      0.282443
     -0.00250      6.29135      4.28313         0.108976      0.038727      0.523438
     -4.09159      8.65700      4.28522         0.108743     -0.070065      0.268280
     -1.36128      8.65720      4.28045         0.108516      0.112123      0.340068
      2.72490      6.29161      4.28375         0.029672      0.023578      0.314665
      5.45646      6.29304      4.28254         0.039374     -0.020617      0.203365
      1.36405      8.65282      4.28617        -0.055927     -0.014785      0.235773
      4.08933      8.65181      4.28122        -0.009557      0.049387      0.217339
      1.35006      0.77845      6.33982        -0.045549     -0.070382     -0.286300
      4.08869      0.79309      6.34296        -0.010643      0.304651     -0.379434
      0.00231      3.14654      6.34237         0.248887      0.064190     -0.060900
      2.72361      3.10558      6.33415        -0.061938     -0.254786     -0.351701
      6.82282      0.79360      6.34213         0.110028     -0.021722     -0.356453
      9.53812      0.77740      6.34545        -0.142816     -0.218439     -0.183607
      5.47096      3.10852      6.34235         0.231810     -0.319897     -0.266389
      8.16703      3.15261      6.34826        -0.223484      0.043615     -0.129150
     -1.38179      5.50039      6.33953        -0.256919     -0.049131     -0.326211
      1.36115      5.52438      6.36628        -0.111485      0.101131     -0.361440
     -2.73546      7.86222      6.34428        -0.460113     -0.256270     -0.267858
      0.00354      7.86798      6.33960         0.383866     -0.044618     -0.273174
      4.05862      5.50070      6.39863        -0.443128     -0.152842     -0.332317
      6.83451      5.51904      6.35820         0.461619      0.181637     -0.354792
      2.69790      7.91851      6.33436        -0.288567      0.396561     -0.304619
      5.47686      7.88558      6.35524         0.428864      0.255749     -0.366378
      3.49964      5.42663      8.39033        -0.057981     -0.036183     -0.158731
      3.19084      6.22733      8.94199         0.064527     -0.009023     -0.031722
      3.74146      4.63383      8.98674         0.047631      0.038122     -0.018752
      4.82928      5.98842      7.87708         0.090810      0.051509      0.050180
 -----------------------------------------------------------------------------------
    total drift:                               -0.019238      0.023880      0.038043


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89555422 eV

  energy  without entropy=     -579.88099741  energy(sigma->0) =     -579.88827581
 


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


    POTLOK:  cpu time      0.0695: real time      0.0701


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


 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: K-POINTS Generated By Q-Robot           

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      0.0444: real time      0.0509
    FEWALD:  cpu time      0.0016: real time      0.0017
    ORTHCH:  cpu time      0.1680: real time      0.1696
     LOOP+:  cpu time     86.3228: real time     93.8201


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




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


    POTLOK:  cpu time      0.0621: real time      0.0635
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time      2.1511: real time      4.1221
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1249: real time      0.1263
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      2.3517: real time      4.3255

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1379952E-02  (-0.9509932E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9208317 magnetization 

  free energy =  -0.579894170800E+03  energy without entropy=  -0.579879652114E+03


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




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


    POTLOK:  cpu time      0.0761: real time      0.0770
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3406: real time      0.3440
  RMM-DIIS:  cpu time      1.2860: real time      1.3006
    ORTHCH:  cpu time      0.0496: real time      0.0500
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1241: real time      0.1255
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8876: real time      1.9082

 eigenvalue-minimisations  :   647
 total energy-change (2. order) :-0.1413813E-03  (-0.4102058E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9281785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5154
  0.5154

  free energy =  -0.579894312181E+03  energy without entropy=  -0.579880057961E+03


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




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


    POTLOK:  cpu time      0.0797: real time      0.0844
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3625: real time      0.4514
  RMM-DIIS:  cpu time      1.3495: real time      1.3617
    ORTHCH:  cpu time      0.0486: real time      0.0490
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1252: real time      0.1265
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9768: real time      2.0843

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.4335986E-03  (-0.1208449E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9104901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  1.4547  0.1038

  free energy =  -0.579894745779E+03  energy without entropy=  -0.579879746284E+03


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




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


    POTLOK:  cpu time      0.0673: real time      0.0700
    SETDIJ:  cpu time      0.0082: real time      0.0082
    EDDIAG:  cpu time      0.3397: real time      0.3428
  RMM-DIIS:  cpu time      1.3279: real time      1.3402
    ORTHCH:  cpu time      0.0790: real time      0.0795
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.1255: real time      0.1268
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9507: real time      1.9708

 eigenvalue-minimisations  :   671
 total energy-change (2. order) :-0.3223269E-03  (-0.9791876E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9363695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  1.8893  0.1726  0.0768

  free energy =  -0.579895068106E+03  energy without entropy=  -0.579881230191E+03


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




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


    POTLOK:  cpu time      0.0641: real time      0.0705
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.3684: real time      0.3719
  RMM-DIIS:  cpu time      1.3541: real time      1.3678
    ORTHCH:  cpu time      0.0490: real time      0.0494
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1243: real time      0.1255
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9714: real time      1.9967

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.3685043E-03  (-0.5672062E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9158372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  2.1529  0.2644  0.1127  0.0617

  free energy =  -0.579894699602E+03  energy without entropy=  -0.579880342278E+03


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




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


    POTLOK:  cpu time      0.0701: real time      0.0710
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3350: real time      0.3382
  RMM-DIIS:  cpu time      1.3408: real time      1.3531
    ORTHCH:  cpu time      0.0507: real time      0.0511
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.1257: real time      0.1269
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9340: real time      1.9521

 eigenvalue-minimisations  :   671
 total energy-change (2. order) : 0.4173052E-03  (-0.3636725E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9216989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  2.2291  0.5301  0.1746  0.1005  0.0561

  free energy =  -0.579894282297E+03  energy without entropy=  -0.579879754987E+03


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




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


    POTLOK:  cpu time      0.0660: real time      0.0704
    SETDIJ:  cpu time      0.0096: real time      0.0096
    EDDIAG:  cpu time      0.3369: real time      0.3400
  RMM-DIIS:  cpu time      1.3237: real time      1.3366
    ORTHCH:  cpu time      0.0516: real time      0.0520
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1241: real time      0.1254
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9150: real time      1.9371

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.3718024E-04  (-0.2320382E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9228549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  2.2018  0.9085  0.2383  0.1518  0.0988  0.0560

  free energy =  -0.579894245117E+03  energy without entropy=  -0.579879804023E+03


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




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


    POTLOK:  cpu time      0.0817: real time      0.0831
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.4047: real time      0.4082
  RMM-DIIS:  cpu time      1.2811: real time      1.2955
    ORTHCH:  cpu time      0.0492: real time      0.0495
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8256: real time      1.8453

 eigenvalue-minimisations  :   634
 total energy-change (2. order) : 0.8684867E-05  (-0.9869014E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9228549 magnetization 

  free energy =  -0.579894236432E+03  energy without entropy=  -0.579879730379E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.488   7.635
    2        0.609   0.533   6.506   7.649
    3        0.607   0.539   6.495   7.641
    4        0.604   0.532   6.509   7.645
    5        0.610   0.533   6.500   7.643
    6        0.610   0.537   6.493   7.640
    7        0.604   0.539   6.498   7.641
    8        0.609   0.538   6.497   7.644
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.506   7.645
   11        0.606   0.538   6.497   7.641
   12        0.604   0.538   6.502   7.645
   13        0.604   0.540   6.492   7.635
   14        0.603   0.543   6.493   7.640
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.569   7.972
   18        0.632   0.774   6.566   7.973
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.563   7.965
   21        0.630   0.768   6.573   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.564   7.969
   24        0.631   0.772   6.572   7.974
   25        0.631   0.772   6.569   7.972
   26        0.631   0.773   6.565   7.970
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.560   7.967
   32        0.631   0.774   6.565   7.970
   33        0.645   0.807   6.600   8.052
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.590   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.602   8.049
   39        0.643   0.802   6.587   8.032
   40        0.644   0.806   6.593   8.044
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.804   6.597   8.044
   45        0.643   0.802   6.584   8.029
   46        0.641   0.797   6.591   8.029
   47        0.648   0.816   6.598   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.561   7.763
   50        0.624   0.572   6.546   7.743
   51        0.626   0.549   6.558   7.733
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.544   7.740
   55        0.627   0.561   6.550   7.739
   56        0.629   0.562   6.542   7.733
   57        0.628   0.566   6.558   7.752
   58        0.598   0.545   6.553   7.697
   59        0.622   0.563   6.560   7.744
   60        0.622   0.567   6.546   7.735
   61        0.620   0.773   6.642   8.035
   62        0.611   0.566   6.547   7.725
   63        0.630   0.563   6.569   7.762
   64        0.611   0.568   6.549   7.728
   65        1.225   2.601   0.000   3.826
   66        0.627   0.082   0.000   0.709
   67        0.634   0.085   0.000   0.719
   68        0.443   0.028   0.000   0.471
--------------------------------------------------
tot         43.018  45.901 419.495 508.415
 
    CHARGE:  cpu time      0.1260: real time      0.1272
    FORLOC:  cpu time      0.0314: real time      0.0315
    FORNL :  cpu time      0.5279: real time      0.5331
    STRESS:  cpu time      1.5854: real time      1.6012
    FORCOR:  cpu time      0.0655: real time      0.0660
    FORHAR:  cpu time      0.0266: real time      0.0268
    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   80184.81629 80217.44026************   -12.08137    -8.23081   -29.46471
  Hartree 87720.58207 87719.61405-86174.90079     0.56737    -4.71626   -12.66029
  E(xc)   -2445.55576 -2445.62781 -2436.37352     0.08796    -0.17437    -0.31246
  Local  ************************181492.87794     7.68446    11.15217    37.75829
  n-local   696.09312   695.87291   593.75389     0.38441     0.31936    -0.19231
  augment  2918.95210  2919.98509  2843.85207    -0.74345     0.25122     0.51942
  Kinetic  6151.82399  6139.82407  6060.98217     4.24947     1.52385     4.83468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.68748   -63.51842   -48.55480     0.14886     0.12518     0.48262
  in kB     -56.78615   -56.63542   -43.29329     0.13273     0.11161     0.43032
  external pressure =      -52.24 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89423643 eV

  energy  without entropy=     -579.87973038  energy(sigma->0) =     -579.88698341
 
 d Force =-0.1390317E-02[-0.191E-02,-0.870E-03]  d Energy =-0.1317783E-02-0.725E-04
 d Force =-0.4547063E+00[-0.445E+00,-0.464E+00]  d Ewald  =-0.4547048E+00-0.145E-05


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


    POTLOK:  cpu time      0.0735: real time      0.0743


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


 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: K-POINTS Generated By Q-Robot           

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      0.0445: real time      0.0542
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.1731: real time      0.1746
     LOOP+:  cpu time     18.5416: real time     20.7885


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




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


    POTLOK:  cpu time      0.0610: real time      0.0623
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time      2.3318: real time      3.2933
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1242: real time      0.1256
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.5291: real time      3.4934

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1460310E-02  (-0.3787120E+00)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9286497 magnetization 

  free energy =  -0.579895705426E+03  energy without entropy=  -0.579881174566E+03


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




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


    POTLOK:  cpu time      0.0794: real time      0.0804
    SETDIJ:  cpu time      0.0099: real time      0.0101
    EDDIAG:  cpu time      0.3399: real time      0.3431
  RMM-DIIS:  cpu time      1.2876: real time      1.2997
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1263: real time      0.1275
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9025: real time      1.9207

 eigenvalue-minimisations  :   647
 total energy-change (2. order) :-0.1340732E-02  (-0.1924705E-02)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9207514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3081
  0.3081

  free energy =  -0.579897046158E+03  energy without entropy=  -0.579882071360E+03


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




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


    POTLOK:  cpu time      0.0667: real time      0.0703
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.6856: real time      0.6899
  RMM-DIIS:  cpu time      1.3096: real time      1.3216
    ORTHCH:  cpu time      0.0630: real time      0.0634
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1220: real time      0.1234
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.2586: real time      2.2803

 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.5363841E-03  (-0.4877998E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9273799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  1.2578  0.1071

  free energy =  -0.579897582542E+03  energy without entropy=  -0.579884326721E+03


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




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


    POTLOK:  cpu time      0.0626: real time      0.0681
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.3396: real time      0.3427
  RMM-DIIS:  cpu time      1.3847: real time      1.3987
    ORTHCH:  cpu time      0.0512: real time      0.0516
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1267: real time      0.1280
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9765: real time      2.0008

 eigenvalue-minimisations  :   694
 total energy-change (2. order) :-0.1464106E-02  (-0.4224328E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9210664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  1.7701  0.1629  0.0903

  free energy =  -0.579899046648E+03  energy without entropy=  -0.579883574885E+03


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




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


    POTLOK:  cpu time      0.0667: real time      0.0680
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.5726: real time      0.5765
  RMM-DIIS:  cpu time      1.3616: real time      1.3749
    ORTHCH:  cpu time      0.0502: real time      0.0506
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1266: real time      0.1279
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1892: real time      2.2094

 eigenvalue-minimisations  :   678
 total energy-change (2. order) : 0.1131960E-02  (-0.2315243E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9146570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  1.9226  0.2354  0.1103  0.0668

  free energy =  -0.579897914688E+03  energy without entropy=  -0.579883199074E+03


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




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


    POTLOK:  cpu time      0.0699: real time      0.0710
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.3380: real time      0.3685
  RMM-DIIS:  cpu time      1.3491: real time      1.3613
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1258: real time      0.1271
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9513: real time      1.9968

 eigenvalue-minimisations  :   676
 total energy-change (2. order) : 0.1395839E-02  (-0.1430165E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9425819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5647
  2.0812  0.4336  0.1518  0.0978  0.0591

  free energy =  -0.579896518848E+03  energy without entropy=  -0.579882313356E+03


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




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


    POTLOK:  cpu time      0.0674: real time      0.0684
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3436: real time      0.3466
  RMM-DIIS:  cpu time      1.3462: real time      1.3593
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1239: real time      0.1252
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9517: real time      1.9704

 eigenvalue-minimisations  :   673
 total energy-change (2. order) : 0.3574766E-03  (-0.9723955E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9170186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5563
  2.0877  0.7473  0.2186  0.1325  0.0937  0.0584

  free energy =  -0.579896161372E+03  energy without entropy=  -0.579881277447E+03


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




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


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3372: real time      0.3404
  RMM-DIIS:  cpu time      1.4125: real time      1.4256
    ORTHCH:  cpu time      0.0673: real time      0.0677
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1273: real time      0.1285
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0232: real time      2.0422

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.5596208E-04  (-0.6080060E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9310680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5610
  2.0402  1.1971  0.2792  0.1552  0.0583  0.1088  0.0885

  free energy =  -0.579896217334E+03  energy without entropy=  -0.579882000688E+03


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




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


    POTLOK:  cpu time      0.0712: real time      0.0723
    SETDIJ:  cpu time      0.0083: real time      0.0083
    EDDIAG:  cpu time      0.3429: real time      0.3462
  RMM-DIIS:  cpu time      1.2694: real time      1.2816
    ORTHCH:  cpu time      0.0488: real time      0.0491
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1261: real time      0.1274
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.8703: real time      1.8885

 eigenvalue-minimisations  :   643
 total energy-change (2. order) : 0.1468056E-03  (-0.2408214E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9238721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  2.0076  1.3525  0.2923  0.2129  0.1420  0.0583  0.0859  0.1041

  free energy =  -0.579896070528E+03  energy without entropy=  -0.579881303894E+03


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




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


    POTLOK:  cpu time      0.0696: real time      0.0707
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3385: real time      0.3419
  RMM-DIIS:  cpu time      1.2146: real time      1.2273
    ORTHCH:  cpu time      0.0527: real time      0.0530
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1247: real time      0.1260
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8119: real time      1.8308

 eigenvalue-minimisations  :   605
 total energy-change (2. order) : 0.1008080E-03  (-0.8642646E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9248972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  1.9821  1.6101  0.5374  0.3030  0.1695  0.1349  0.0583  0.1011  0.0840

  free energy =  -0.579895969720E+03  energy without entropy=  -0.579881427136E+03


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




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


    POTLOK:  cpu time      0.0765: real time      0.0776
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3400: real time      0.3432
  RMM-DIIS:  cpu time      1.2133: real time      1.2247
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6949: real time      1.7112

 eigenvalue-minimisations  :   589
 total energy-change (2. order) : 0.9470365E-05  (-0.7171766E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9248972 magnetization 

  free energy =  -0.579895960250E+03  energy without entropy=  -0.579881296176E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.488   7.636
    2        0.609   0.533   6.503   7.645
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.500   7.643
    6        0.610   0.537   6.492   7.639
    7        0.604   0.539   6.495   7.638
    8        0.609   0.538   6.499   7.645
    9        0.608   0.536   6.498   7.641
   10        0.606   0.533   6.510   7.649
   11        0.606   0.538   6.498   7.642
   12        0.605   0.538   6.504   7.646
   13        0.604   0.540   6.495   7.638
   14        0.603   0.543   6.492   7.639
   15        0.609   0.532   6.507   7.648
   16        0.609   0.538   6.496   7.643
   17        0.631   0.773   6.569   7.972
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.572   7.974
   25        0.631   0.772   6.569   7.972
   26        0.631   0.773   6.565   7.970
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.566   7.972
   29        0.631   0.771   6.567   7.969
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.561   7.968
   32        0.631   0.774   6.565   7.970
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.593   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.807   6.594   8.044
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.028
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.598   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.561   7.763
   50        0.624   0.573   6.543   7.740
   51        0.626   0.548   6.558   7.732
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.542   7.738
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.559   7.753
   58        0.597   0.546   6.554   7.696
   59        0.622   0.562   6.560   7.744
   60        0.622   0.567   6.549   7.738
   61        0.619   0.772   6.637   8.028
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.568   7.760
   64        0.610   0.568   6.550   7.728
   65        1.226   2.597   0.000   3.823
   66        0.637   0.086   0.000   0.722
   67        0.628   0.081   0.000   0.709
   68        0.443   0.026   0.000   0.469
--------------------------------------------------
tot         43.018  45.893 419.496 508.408
 
    CHARGE:  cpu time      0.1215: real time      0.1227
    FORLOC:  cpu time      0.0164: real time      0.0164
    FORNL :  cpu time      0.5289: real time      0.5340
    STRESS:  cpu time      1.5774: real time      1.5921
    FORCOR:  cpu time      0.0664: real time      0.0668
    FORHAR:  cpu time      0.0281: real time      0.0283
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80185.47009 80217.54994************   -12.68173    -6.41499   -27.59553
  Hartree 87719.60187 87717.78242-86174.09604     0.47901    -4.46373   -12.29365
  E(xc)   -2445.55002 -2445.62374 -2436.36893     0.08280    -0.17277    -0.29682
  Local  ************************181493.77042     8.18795     9.56091    35.93965
  n-local   696.03555   695.82565   593.34883     0.38561     0.31807    -0.17044
  augment  2918.95140  2919.94604  2843.93082    -0.73196     0.25050     0.50331
  Kinetic  6152.14634  6139.71116  6060.82158     4.42729     1.25642     4.16891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.44444   -63.52560   -49.03206     0.14896     0.33442     0.25542
  in kB     -56.56946   -56.64182   -43.71884     0.13282     0.29818     0.22774
  external pressure =      -52.31 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89596025 eV

  energy  without entropy=     -579.88129618  energy(sigma->0) =     -579.88862821
 
 d Force = 0.1761920E-02[-0.298E-03, 0.382E-02]  d Energy = 0.1723818E-02 0.381E-04
 d Force = 0.9286834E+00[ 0.967E+00, 0.890E+00]  d Ewald  = 0.9286840E+00-0.588E-06


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


    POTLOK:  cpu time      0.0699: real time      0.0705


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


 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: K-POINTS Generated By Q-Robot           

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      0.0443: real time      0.0511
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.1691: real time      0.1723
     LOOP+:  cpu time     24.8547: real time     26.0753


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




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


    POTLOK:  cpu time      0.0611: real time      0.0627
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time      2.0636: real time      3.0951
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1239: real time      0.1253
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.2607: real time      3.2951

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.7487340E-02  (-0.1898161E+00)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9209203 magnetization 

  free energy =  -0.579888482380E+03  energy without entropy=  -0.579873846342E+03


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




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


    POTLOK:  cpu time      0.0720: real time      0.0731
    SETDIJ:  cpu time      0.0106: real time      0.0108
    EDDIAG:  cpu time      0.3351: real time      0.3381
  RMM-DIIS:  cpu time      1.2846: real time      1.2963
    ORTHCH:  cpu time      0.0502: real time      0.0506
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1227: real time      0.1239
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8779: real time      1.8954

 eigenvalue-minimisations  :   645
 total energy-change (2. order) :-0.9048822E-03  (-0.1221603E-02)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9334725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3866
  0.3866

  free energy =  -0.579889387262E+03  energy without entropy=  -0.579875031400E+03


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




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


    POTLOK:  cpu time      0.0761: real time      0.0804
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.6952: real time      0.6995
  RMM-DIIS:  cpu time      1.3176: real time      1.3303
    ORTHCH:  cpu time      0.0530: real time      0.0534
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1263: real time      0.1278
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2793: real time      2.3024

 eigenvalue-minimisations  :   666
 total energy-change (2. order) :-0.2786725E-03  (-0.3102371E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9118661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  1.3904  0.1322

  free energy =  -0.579889665935E+03  energy without entropy=  -0.579874782366E+03


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




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


    POTLOK:  cpu time      0.0641: real time      0.0697
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.3372: real time      0.3404
  RMM-DIIS:  cpu time      1.3646: real time      1.3781
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1251: real time      0.1264
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9619: real time      1.9860

 eigenvalue-minimisations  :   683
 total energy-change (2. order) :-0.6141890E-03  (-0.1867155E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9413492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  1.7341  0.1709  0.1004

  free energy =  -0.579890280124E+03  energy without entropy=  -0.579876545900E+03


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




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


    POTLOK:  cpu time      0.0734: real time      0.0794
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.4942: real time      0.4978
  RMM-DIIS:  cpu time      1.3860: real time      1.3987
    ORTHCH:  cpu time      0.0516: real time      0.0520
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1235: real time      0.1247
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.1402: real time      2.1641

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.3345391E-03  (-0.9402260E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9131520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  2.0388  0.2888  0.1324  0.0628

  free energy =  -0.579889945585E+03  energy without entropy=  -0.579875259095E+03


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




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


    POTLOK:  cpu time      0.0729: real time      0.0738
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3374: real time      0.3403
  RMM-DIIS:  cpu time      1.3791: real time      1.3913
    ORTHCH:  cpu time      0.0639: real time      0.0644
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1266: real time      0.1279
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9915: real time      2.0094

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.7524290E-03  (-0.7598049E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9244171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  2.1297  0.4987  0.1767  0.1237  0.0568

  free energy =  -0.579889193156E+03  energy without entropy=  -0.579874519406E+03


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




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


    POTLOK:  cpu time      0.0803: real time      0.0865
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.3449: real time      0.3478
  RMM-DIIS:  cpu time      1.3382: real time      1.3513
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1245: real time      0.1257
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9701: real time      1.9941

 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.7128895E-04  (-0.4633762E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9227707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5977
  2.1611  0.8739  0.2442  0.1388  0.1119  0.0566

  free energy =  -0.579889121867E+03  energy without entropy=  -0.579874685736E+03


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




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


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3356: real time      0.3386
  RMM-DIIS:  cpu time      1.3436: real time      1.3557
    ORTHCH:  cpu time      0.0532: real time      0.0536
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1251: real time      0.1263
    MIXING:  cpu time      0.0027: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9360: real time      1.9534

 eigenvalue-minimisations  :   667
 total energy-change (2. order) : 0.2781521E-04  (-0.2205117E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9263034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5663
  2.1665  1.0455  0.2735  0.1878  0.0565  0.1303  0.1040

  free energy =  -0.579889094051E+03  energy without entropy=  -0.579874636251E+03


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




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


    POTLOK:  cpu time      0.0715: real time      0.0725
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3367: real time      0.3397
  RMM-DIIS:  cpu time      1.1622: real time      1.1727
    ORTHCH:  cpu time      0.0519: real time      0.0522
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1245: real time      0.1257
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.7584: real time      1.7746

 eigenvalue-minimisations  :   578
 total energy-change (2. order) : 0.7905994E-04  (-0.7032876E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9220413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5440
  2.1637  1.1306  0.3583  0.2668  0.0565  0.1516  0.1262  0.0979

  free energy =  -0.579889014991E+03  energy without entropy=  -0.579874420511E+03


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




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


    POTLOK:  cpu time      0.0637: real time      0.0681
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3398: real time      0.3428
  RMM-DIIS:  cpu time      1.0111: real time      1.0202
    ORTHCH:  cpu time      0.0511: real time      0.0515
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1271: real time      0.1284
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6045: real time      1.6227

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.1754321E-04  (-0.3497516E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9252606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5545
  2.1840  1.2809  0.6450  0.2808  0.1888  0.0565  0.1381  0.1210  0.0952

  free energy =  -0.579888997448E+03  energy without entropy=  -0.579874465571E+03


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




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


    POTLOK:  cpu time      0.0734: real time      0.0745
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3385: real time      0.3416
  RMM-DIIS:  cpu time      0.9109: real time      0.9186
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3875: real time      1.3998

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.6563620E-05  (-0.2851251E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9252606 magnetization 

  free energy =  -0.579889004012E+03  energy without entropy=  -0.579874369770E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.639
    2        0.609   0.533   6.500   7.642
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.500   7.643
    6        0.610   0.537   6.493   7.640
    7        0.604   0.539   6.495   7.638
    8        0.609   0.538   6.496   7.643
    9        0.608   0.536   6.501   7.644
   10        0.606   0.533   6.508   7.647
   11        0.606   0.538   6.499   7.643
   12        0.604   0.538   6.502   7.644
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.495   7.642
   15        0.609   0.532   6.505   7.645
   16        0.609   0.538   6.494   7.642
   17        0.631   0.773   6.571   7.974
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.561   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.974
   25        0.631   0.772   6.571   7.974
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.971
   29        0.631   0.771   6.569   7.971
   30        0.631   0.774   6.566   7.970
   31        0.632   0.774   6.561   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.600   8.053
   36        0.644   0.803   6.590   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.602   8.049
   39        0.643   0.802   6.587   8.032
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.057
   42        0.644   0.813   6.589   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.028
   46        0.641   0.797   6.589   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.561   7.763
   50        0.624   0.572   6.541   7.738
   51        0.626   0.548   6.557   7.732
   52        0.621   0.558   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.540   7.737
   55        0.627   0.561   6.552   7.741
   56        0.629   0.562   6.544   7.735
   57        0.628   0.566   6.559   7.753
   58        0.597   0.546   6.553   7.696
   59        0.622   0.562   6.559   7.744
   60        0.622   0.567   6.547   7.736
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.550   7.729
   65        1.226   2.600   0.000   3.826
   66        0.644   0.089   0.000   0.733
   67        0.620   0.078   0.000   0.698
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.020  45.900 419.494 508.414
 
    CHARGE:  cpu time      0.1249: real time      0.1262
    FORLOC:  cpu time      0.0155: real time      0.0156
    FORNL :  cpu time      0.5325: real time      0.5376
    STRESS:  cpu time      1.5917: real time      1.6058
    FORCOR:  cpu time      0.0674: real time      0.0679
    FORHAR:  cpu time      0.0274: real time      0.0275
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80185.63272 80217.14575************   -12.93282    -5.71481   -29.44629
  Hartree 87721.59574 87719.79743-86175.66294     0.28049    -4.38522   -12.61892
  E(xc)   -2445.54457 -2445.61819 -2436.39493     0.07945    -0.16989    -0.30841
  Local  ************************181494.11435     8.64217     9.07416    37.62589
  n-local   696.04977   695.83817   593.64185     0.38873     0.26914    -0.17238
  augment  2918.92535  2919.91385  2843.95003    -0.72071     0.23300     0.52314
  Kinetic  6151.88591  6139.67768  6061.11811     4.39461     1.32830     4.66172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.53311   -63.53714   -48.74755     0.13192     0.63468     0.26475
  in kB     -56.64852   -56.65211   -43.46515     0.11763     0.56590     0.23606
  external pressure =      -52.26 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.88900401 eV

  energy  without entropy=     -579.87436977  energy(sigma->0) =     -579.88168689
 
 d Force =-0.6961196E-02[-0.908E-02,-0.484E-02]  d Energy =-0.6956238E-02-0.496E-05
 d Force =-0.6831404E+00[-0.668E+00,-0.698E+00]  d Ewald  =-0.6831541E+00 0.137E-04


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


    POTLOK:  cpu time      0.0848: real time      0.0854


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


 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: K-POINTS Generated By Q-Robot           

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      0.0462: real time      0.0534
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.1666: real time      0.1681
     LOOP+:  cpu time     23.9013: real time     25.1638


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




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


    POTLOK:  cpu time      0.0694: real time      0.0712
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time      2.3089: real time      3.0343
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1247: real time      0.1260
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      2.5173: real time      3.2459

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1565323E-02  (-0.3795712E+00)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9255354 magnetization 

  free energy =  -0.579890562772E+03  energy without entropy=  -0.579876153438E+03


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




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


    POTLOK:  cpu time      0.0719: real time      0.0732
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.3389: real time      0.3417
  RMM-DIIS:  cpu time      1.2851: real time      1.2993
    ORTHCH:  cpu time      0.0477: real time      0.0481
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1241: real time      0.1254
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8799: real time      1.9000

 eigenvalue-minimisations  :   643
 total energy-change (2. order) :-0.2462752E-03  (-0.2217094E-02)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9219425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.579890809047E+03  energy without entropy=  -0.579875771791E+03


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




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


    POTLOK:  cpu time      0.0695: real time      0.0704
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.4616: real time      0.4654
  RMM-DIIS:  cpu time      1.3926: real time      1.4054
    ORTHCH:  cpu time      0.0502: real time      0.0505
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1281: real time      0.1294
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1135: real time      2.1327

 eigenvalue-minimisations  :   691
 total energy-change (2. order) :-0.4149453E-02  (-0.7994427E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9264646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9206
  1.7387  0.1024

  free energy =  -0.579894958499E+03  energy without entropy=  -0.579883031689E+03


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




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


    POTLOK:  cpu time      0.0635: real time      0.0683
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3427: real time      0.3458
  RMM-DIIS:  cpu time      1.4224: real time      1.4358
    ORTHCH:  cpu time      0.0514: real time      0.0518
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1240: real time      0.1253
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0154: real time      2.0384

 eigenvalue-minimisations  :   702
 total energy-change (2. order) :-0.2067943E-02  (-0.6802079E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9417782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  1.9753  0.1323  0.0690

  free energy =  -0.579897026442E+03  energy without entropy=  -0.579882814664E+03


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




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


    POTLOK:  cpu time      0.0749: real time      0.0792
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.4085: real time      0.4116
  RMM-DIIS:  cpu time      1.3657: real time      1.3781
    ORTHCH:  cpu time      0.0483: real time      0.0489
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1266: real time      0.1279
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0364: real time      2.0581

 eigenvalue-minimisations  :   678
 total energy-change (2. order) : 0.5695146E-02  (-0.3111977E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9063132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  2.0451  0.2418  0.1042  0.0580

  free energy =  -0.579891331296E+03  energy without entropy=  -0.579876491562E+03


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




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


    POTLOK:  cpu time      0.0680: real time      0.0714
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3374: real time      0.3404
  RMM-DIIS:  cpu time      1.3614: real time      1.3740
    ORTHCH:  cpu time      0.0534: real time      0.0537
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1232: real time      0.1242
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9549: real time      1.9753

 eigenvalue-minimisations  :   679
 total energy-change (2. order) : 0.9024938E-03  (-0.1543000E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9399308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  2.0488  0.4682  0.1591  0.0965  0.0576

  free energy =  -0.579890428803E+03  energy without entropy=  -0.579876374982E+03


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




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


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3380: real time      0.3409
  RMM-DIIS:  cpu time      1.4307: real time      1.4449
    ORTHCH:  cpu time      0.0486: real time      0.0489
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1257: real time      0.1269
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0218: real time      2.0414

 eigenvalue-minimisations  :   713
 total energy-change (2. order) : 0.1869836E-03  (-0.7910841E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9183351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  1.9563  0.9530  0.2302  0.1397  0.0923  0.0575

  free energy =  -0.579890241819E+03  energy without entropy=  -0.579875439484E+03


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




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


    POTLOK:  cpu time      0.0693: real time      0.0702
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3437: real time      0.3468
  RMM-DIIS:  cpu time      1.3942: real time      1.4068
    ORTHCH:  cpu time      0.0765: real time      0.0770
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1257: real time      0.1270
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0216: real time      2.0398

 eigenvalue-minimisations  :   699
 total energy-change (2. order) : 0.5399012E-04  (-0.3490280E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9255810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5505
  1.8554  1.2678  0.2810  0.1749  0.0575  0.1269  0.0901

  free energy =  -0.579890187829E+03  energy without entropy=  -0.579875810166E+03


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




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


    POTLOK:  cpu time      0.0710: real time      0.0756
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3392: real time      0.3422
  RMM-DIIS:  cpu time      1.2638: real time      1.2748
    ORTHCH:  cpu time      0.0750: real time      0.0755
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1221: real time      0.1234
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.8849: real time      1.9054

 eigenvalue-minimisations  :   631
 total energy-change (2. order) : 0.8895324E-04  (-0.1221263E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9234744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5474
  1.6543  1.6543  0.3883  0.2561  0.0575  0.1531  0.1253  0.0903

  free energy =  -0.579890098876E+03  energy without entropy=  -0.579875551587E+03


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




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


    POTLOK:  cpu time      0.0635: real time      0.0679
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3429: real time      0.3459
  RMM-DIIS:  cpu time      1.2041: real time      1.2157
    ORTHCH:  cpu time      0.0499: real time      0.0502
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6691: real time      1.6885

 eigenvalue-minimisations  :   573
 total energy-change (2. order) : 0.5444737E-05  (-0.7655039E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9234744 magnetization 

  free energy =  -0.579890093431E+03  energy without entropy=  -0.579875583749E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.490   7.638
    2        0.609   0.533   6.505   7.647
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.503   7.646
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.500   7.644
    8        0.609   0.538   6.497   7.643
    9        0.608   0.536   6.498   7.641
   10        0.606   0.533   6.505   7.644
   11        0.606   0.538   6.496   7.640
   12        0.605   0.538   6.503   7.646
   13        0.604   0.540   6.494   7.638
   14        0.603   0.543   6.492   7.638
   15        0.609   0.532   6.505   7.645
   16        0.609   0.538   6.495   7.643
   17        0.631   0.773   6.569   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.973
   20        0.630   0.772   6.563   7.965
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.569   7.972
   26        0.631   0.773   6.565   7.970
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.561   7.968
   32        0.631   0.774   6.565   7.970
   33        0.645   0.807   6.600   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.052
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.030
   40        0.644   0.807   6.593   8.044
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.029
   47        0.648   0.816   6.598   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.546   7.743
   51        0.626   0.548   6.557   7.731
   52        0.620   0.557   6.564   7.741
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.545   7.742
   55        0.627   0.561   6.550   7.739
   56        0.629   0.562   6.543   7.735
   57        0.628   0.566   6.559   7.753
   58        0.597   0.545   6.554   7.696
   59        0.622   0.562   6.559   7.744
   60        0.622   0.567   6.548   7.737
   61        0.620   0.773   6.638   8.031
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.568   7.761
   64        0.611   0.568   6.552   7.730
   65        1.226   2.598   0.000   3.824
   66        0.620   0.079   0.000   0.699
   67        0.643   0.088   0.000   0.731
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.018  45.896 419.497 508.411
 
    CHARGE:  cpu time      0.1229: real time      0.1241
    FORLOC:  cpu time      0.0160: real time      0.0160
    FORNL :  cpu time      0.5341: real time      0.5391
    STRESS:  cpu time      1.5980: real time      1.6118
    FORCOR:  cpu time      0.0654: real time      0.0658
    FORHAR:  cpu time      0.0276: real time      0.0278
    MIXING:  cpu time      0.0028: real time      0.0028
    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   80184.63219 80217.84591************   -11.89433    -8.92137   -27.62958
  Hartree 87719.53380 87718.55446-86174.24890     0.76645    -4.82195   -12.38426
  E(xc)   -2445.55889 -2445.62877 -2436.35793     0.08808    -0.17490    -0.30030
  Local  ************************181493.32200     7.23139    11.68567    36.14790
  n-local   696.06171   695.83913   593.45407     0.39256     0.36371    -0.19932
  augment  2918.96586  2920.00106  2843.86895    -0.74553     0.26152     0.50111
  Kinetic  6152.07875  6139.86109  6060.76916     4.31809     1.43402     4.33974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.59329   -63.45260   -48.80635     0.15671    -0.17330     0.47528
  in kB     -56.70217   -56.57673   -43.51758     0.13973    -0.15452     0.42378
  external pressure =      -52.27 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89009343 eV

  energy  without entropy=     -579.87558375  energy(sigma->0) =     -579.88283859
 
 d Force = 0.1100491E-02[-0.231E-01, 0.253E-01]  d Energy = 0.1089419E-02 0.111E-04
 d Force = 0.3999752E+00[ 0.363E+00, 0.437E+00]  d Ewald  = 0.4000487E+00-0.735E-04


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


    POTLOK:  cpu time      0.0771: real time      0.0777


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


 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: K-POINTS Generated By Q-Robot           

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      0.0452: real time      0.0541
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.1692: real time      0.1707
     LOOP+:  cpu time     22.8472: real time     23.7932


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




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


    POTLOK:  cpu time      0.0679: real time      0.0692
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time      2.4849: real time      3.3309
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1273: real time      0.1286
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      2.6948: real time      3.5434

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.7786948E-03  (-0.1907209E+00)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9210949 magnetization 

  free energy =  -0.579889320181E+03  energy without entropy=  -0.579874715762E+03


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




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


    POTLOK:  cpu time      0.0724: real time      0.0750
    SETDIJ:  cpu time      0.0102: real time      0.0102
    EDDIAG:  cpu time      0.3723: real time      0.3754
  RMM-DIIS:  cpu time      1.3083: real time      1.3199
    ORTHCH:  cpu time      0.0515: real time      0.0518
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1242: real time      0.1255
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9414: real time      1.9603

 eigenvalue-minimisations  :   654
 total energy-change (2. order) :-0.5165062E-03  (-0.1375862E-02)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9354778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3416
  0.3416

  free energy =  -0.579889836687E+03  energy without entropy=  -0.579875390246E+03


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




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


    POTLOK:  cpu time      0.0648: real time      0.0689
    SETDIJ:  cpu time      0.0090: real time      0.0090
    EDDIAG:  cpu time      0.4595: real time      0.4631
  RMM-DIIS:  cpu time      1.3402: real time      1.3521
    ORTHCH:  cpu time      0.0522: real time      0.0525
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1283: real time      0.1298
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0570: real time      2.0786

 eigenvalue-minimisations  :   670
 total energy-change (2. order) :-0.1591338E-02  (-0.5586341E-03)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9166056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  0.9779  0.1016

  free energy =  -0.579891428025E+03  energy without entropy=  -0.579877491253E+03


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




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


    POTLOK:  cpu time      0.0627: real time      0.0684
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3451: real time      0.3481
  RMM-DIIS:  cpu time      1.3846: real time      1.3983
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1237: real time      0.1256
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9874: real time      2.0122

 eigenvalue-minimisations  :   685
 total energy-change (2. order) :-0.2053338E-02  (-0.3878619E-03)
 number of electron     519.9999688 magnetization 
 augmentation part      175.9545836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4714
  1.2123  0.1352  0.0668

  free energy =  -0.579893481363E+03  energy without entropy=  -0.579879402756E+03


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




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


    POTLOK:  cpu time      0.0684: real time      0.0695
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.4379: real time      0.4414
  RMM-DIIS:  cpu time      1.3698: real time      1.3848
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1243: real time      0.1256
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0724: real time      2.0937

 eigenvalue-minimisations  :   674
 total energy-change (2. order) : 0.4058622E-02  (-0.2154150E-03)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9144765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4870
  1.4291  0.3475  0.1146  0.0568

  free energy =  -0.579889422741E+03  energy without entropy=  -0.579874684537E+03


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




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


    POTLOK:  cpu time      0.0690: real time      0.0699
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.3451: real time      0.3480
  RMM-DIIS:  cpu time      1.5406: real time      1.5499
    ORTHCH:  cpu time      0.0522: real time      0.0526
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1260: real time      0.1272
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.1448: real time      2.1597

 eigenvalue-minimisations  :   699
 total energy-change (2. order) : 0.4710757E-03  (-0.1945465E-03)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9347676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5548
  1.7066  0.7272  0.1756  0.1083  0.0563

  free energy =  -0.579888951666E+03  energy without entropy=  -0.579874896940E+03


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




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


    POTLOK:  cpu time      0.0684: real time      0.0694
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.3431: real time      0.3460
  RMM-DIIS:  cpu time      1.5095: real time      1.5224
    ORTHCH:  cpu time      0.0519: real time      0.0522
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1267: real time      0.1280
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1113: real time      2.1297

 eigenvalue-minimisations  :   729
 total energy-change (2. order) :-0.6229508E-03  (-0.1861813E-03)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9132435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5656
  2.0081  0.9091  0.2078  0.0564  0.1172  0.0948

  free energy =  -0.579889574617E+03  energy without entropy=  -0.579874330617E+03


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




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


    POTLOK:  cpu time      0.0669: real time      0.0687
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3401: real time      0.3430
  RMM-DIIS:  cpu time      1.3626: real time      1.3747
    ORTHCH:  cpu time      0.0491: real time      0.0494
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1232: real time      0.1244
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.9534: real time      1.9716

 eigenvalue-minimisations  :   674
 total energy-change (2. order) : 0.4379689E-03  (-0.1009699E-03)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9360009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5369
  2.1327  0.9586  0.2435  0.1740  0.1108  0.0565  0.0824

  free energy =  -0.579889136648E+03  energy without entropy=  -0.579875431041E+03


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




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


    POTLOK:  cpu time      0.0681: real time      0.0693
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.3398: real time      0.3426
  RMM-DIIS:  cpu time      1.2959: real time      1.3073
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1239: real time      0.1252
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.8926: real time      1.9095

 eigenvalue-minimisations  :   650
 total energy-change (2. order) : 0.4641466E-03  (-0.4147399E-04)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9246977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5073
  2.1750  0.9446  0.3224  0.2295  0.1438  0.1097  0.0565  0.0771

  free energy =  -0.579888672501E+03  energy without entropy=  -0.579873854874E+03


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




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


    POTLOK:  cpu time      0.0653: real time      0.0678
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3384: real time      0.3415
  RMM-DIIS:  cpu time      1.3957: real time      1.4075
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1255: real time      0.1267
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.9894: real time      2.0084

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.1404694E-03  (-0.1676111E-04)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9293563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5086
  2.2324  0.7597  0.7597  0.2617  0.1887  0.1346  0.1086  0.0564  0.0757

  free energy =  -0.579888532032E+03  energy without entropy=  -0.579874146995E+03


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3393: real time      0.3424
  RMM-DIIS:  cpu time      1.4854: real time      1.4983
    ORTHCH:  cpu time      0.0502: real time      0.0506
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1271: real time      0.1284
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      2.0827: real time      2.1012

 eigenvalue-minimisations  :   655
 total energy-change (2. order) : 0.2794318E-04  (-0.9140104E-05)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9257781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5259
  2.2883  0.9659  0.9659  0.2752  0.2324  0.1649  0.0564  0.1081  0.1268  0.0753

  free energy =  -0.579888504089E+03  energy without entropy=  -0.579873848415E+03


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0702
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3384: real time      0.3413
  RMM-DIIS:  cpu time      0.9623: real time      0.9707
    ORTHCH:  cpu time      0.0494: real time      0.0498
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1249: real time      0.1261
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.5545: real time      1.5708

 eigenvalue-minimisations  :   436
 total energy-change (2. order) : 0.1213759E-04  (-0.3730781E-05)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9263582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5186
  2.3100  1.0438  1.0438  0.2965  0.2965  0.1975  0.1546  0.0564  0.1078  0.1218
  0.0753

  free energy =  -0.579888491951E+03  energy without entropy=  -0.579873988434E+03


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0689
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3430: real time      0.3459
  RMM-DIIS:  cpu time      0.8104: real time      0.8176
    ORTHCH:  cpu time      0.0542: real time      0.0547
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2833: real time      1.2976

 eigenvalue-minimisations  :   354
 total energy-change (2. order) : 0.5421243E-05  (-0.1412612E-05)
 number of electron     519.9999689 magnetization 
 augmentation part      175.9263582 magnetization 

  free energy =  -0.579888486530E+03  energy without entropy=  -0.579873913589E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.491   7.639
    2        0.609   0.533   6.501   7.644
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.497   7.641
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.498   7.642
   12        0.605   0.538   6.503   7.645
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.492   7.638
   15        0.609   0.532   6.506   7.647
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.028
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.731
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.739
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.558   7.752
   58        0.598   0.545   6.553   7.695
   59        0.622   0.562   6.559   7.743
   60        0.622   0.567   6.549   7.738
   61        0.618   0.767   6.634   8.019
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.550   7.729
   65        1.226   2.607   0.000   3.834
   66        0.640   0.088   0.000   0.727
   67        0.640   0.087   0.000   0.727
   68        0.442   0.027   0.000   0.469
--------------------------------------------------
tot         43.033  45.907 419.490 508.430
 
    CHARGE:  cpu time      0.1254: real time      0.1267
    FORLOC:  cpu time      0.0206: real time      0.0208
    FORNL :  cpu time      0.5362: real time      0.5416
    STRESS:  cpu time      1.5942: real time      1.6098
    FORCOR:  cpu time      0.0757: real time      0.0762
    FORHAR:  cpu time      0.0266: real time      0.0267
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80171.42156 80206.35112************   -13.32172    -7.47368   -28.16232
  Hartree 87706.41810 87705.39844-86160.60483     0.38021    -4.64016   -12.53788
  E(xc)   -2445.58264 -2445.64604 -2436.39713     0.08164    -0.17603    -0.30922
  Local  ************************181467.04207     8.68275    10.49386    36.56932
  n-local   695.86124   695.60168   593.13276     0.41345     0.34370    -0.10917
  augment  2918.96475  2919.95316  2843.94925    -0.73293     0.25243     0.49618
  Kinetic  6152.23281  6139.59472  6061.52058     4.49992     1.43340     4.51648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.57474   -63.18395   -48.84616     0.00332     0.23352     0.46339
  in kB     -56.68564   -56.33719   -43.55308     0.00296     0.20822     0.41317
  external pressure =      -52.19 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.88848653 eV

  energy  without entropy=     -579.87391359  energy(sigma->0) =     -579.88120006
 
 d Force =-0.1773478E-02[-0.119E-01, 0.834E-02]  d Energy =-0.1606901E-02-0.167E-03
 d Force = 0.1258030E+02[ 0.125E+02, 0.126E+02]  d Ewald  = 0.1258059E+02-0.295E-03


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


    POTLOK:  cpu time      0.0773: real time      0.0781


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


 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: K-POINTS Generated By Q-Robot           

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      0.0446: real time      0.0544
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.1660: real time      0.1675
     LOOP+:  cpu time     28.5073: real time     29.6174


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




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


    POTLOK:  cpu time      0.0617: real time      0.0640
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time      2.5257: real time      3.3651
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1277: real time      0.1290
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.7274: real time      3.5704

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.7668618E-02  (-0.3768380E+00)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9306400 magnetization 

  free energy =  -0.579896160569E+03  energy without entropy=  -0.579881592813E+03


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




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


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3617: real time      0.3648
  RMM-DIIS:  cpu time      1.3359: real time      1.3495
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1269: real time      0.1282
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9587: real time      1.9782

 eigenvalue-minimisations  :   665
 total energy-change (2. order) : 0.1479349E-02  (-0.3689573E-02)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9160148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469

  free energy =  -0.579894681220E+03  energy without entropy=  -0.579880296725E+03


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




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


    POTLOK:  cpu time      0.0637: real time      0.0687
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.6585: real time      0.6630
  RMM-DIIS:  cpu time      1.3907: real time      1.4039
    ORTHCH:  cpu time      0.0509: real time      0.0513
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1277: real time      0.1290
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3026: real time      2.3271

 eigenvalue-minimisations  :   693
 total energy-change (2. order) :-0.1442812E-01  (-0.1914843E-02)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9425031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4911
  0.8899  0.0923

  free energy =  -0.579909109335E+03  energy without entropy=  -0.579893841320E+03


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




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


    POTLOK:  cpu time      0.0700: real time      0.0710
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3373: real time      0.3405
  RMM-DIIS:  cpu time      1.3767: real time      1.3898
    ORTHCH:  cpu time      0.0542: real time      0.0546
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1260: real time      0.1272
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9759: real time      1.9949

 eigenvalue-minimisations  :   689
 total energy-change (2. order) : 0.9025461E-02  (-0.7514086E-03)
 number of electron     519.9999675 magnetization 
 augmentation part      175.8814586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4474
  1.0658  0.2175  0.0589

  free energy =  -0.579900083874E+03  energy without entropy=  -0.579885139668E+03


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




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


    POTLOK:  cpu time      0.0626: real time      0.0691
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.5391: real time      0.5429
  RMM-DIIS:  cpu time      1.5432: real time      1.5599
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1274: real time      0.1289
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.3401: real time      2.3691

 eigenvalue-minimisations  :   679
 total energy-change (2. order) : 0.5243100E-02  (-0.5997687E-03)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9436756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5028
  1.2053  0.6133  0.1352  0.0573

  free energy =  -0.579894840774E+03  energy without entropy=  -0.579881665871E+03


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




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


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3392: real time      0.3425
  RMM-DIIS:  cpu time      1.5268: real time      1.5408
    ORTHCH:  cpu time      0.0539: real time      0.0543
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1267: real time      0.1278
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1259: real time      2.1457

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.1624858E-02  (-0.7155822E-03)
 number of electron     519.9999675 magnetization 
 augmentation part      175.8977972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  1.6985  0.9716  0.1762  0.0574  0.1034

  free energy =  -0.579896465632E+03  energy without entropy=  -0.579881185878E+03


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




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


    POTLOK:  cpu time      0.0688: real time      0.0700
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3905: real time      0.3939
  RMM-DIIS:  cpu time      1.5460: real time      1.5609
    ORTHCH:  cpu time      0.0512: real time      0.0517
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.1249: real time      0.1261
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.1931: real time      2.2142

 eigenvalue-minimisations  :   766
 total energy-change (2. order) :-0.1438634E-02  (-0.7776906E-03)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9354059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  2.0816  0.9798  0.2201  0.1420  0.0574  0.0876

  free energy =  -0.579897904266E+03  energy without entropy=  -0.579885632110E+03


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




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


    POTLOK:  cpu time      0.0700: real time      0.0708
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.3390: real time      0.3423
  RMM-DIIS:  cpu time      1.3898: real time      1.4030
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1258: real time      0.1270
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9930: real time      2.0119

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.2952255E-02  (-0.4153071E-03)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9073892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5540
  2.2083  0.9325  0.2872  0.1871  0.1237  0.0574  0.0819

  free energy =  -0.579894952011E+03  energy without entropy=  -0.579880074887E+03


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




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


    POTLOK:  cpu time      0.0646: real time      0.0691
    SETDIJ:  cpu time      0.0080: real time      0.0081
    EDDIAG:  cpu time      0.3428: real time      0.3459
  RMM-DIIS:  cpu time      1.2899: real time      1.3024
    ORTHCH:  cpu time      0.0487: real time      0.0490
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1270: real time      0.1284
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8846: real time      1.9065

 eigenvalue-minimisations  :   651
 total energy-change (2. order) : 0.1322669E-02  (-0.1276007E-03)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9235602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5274
  2.2889  0.8280  0.4218  0.2503  0.1703  0.1226  0.0574  0.0801

  free energy =  -0.579893629343E+03  energy without entropy=  -0.579879558047E+03


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




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


    POTLOK:  cpu time      0.0702: real time      0.0712
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3380: real time      0.3410
  RMM-DIIS:  cpu time      1.4673: real time      1.4812
    ORTHCH:  cpu time      0.0500: real time      0.0505
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1231: real time      0.1243
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0603: real time      2.0800

 eigenvalue-minimisations  :   727
 total energy-change (2. order) : 0.2461346E-03  (-0.6744010E-04)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9221789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5248
  2.3649  0.7404  0.7404  0.2823  0.1912  0.0574  0.1464  0.1205  0.0797

  free energy =  -0.579893383208E+03  energy without entropy=  -0.579878746099E+03


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




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


    POTLOK:  cpu time      0.0713: real time      0.0724
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3697: real time      0.3729
  RMM-DIIS:  cpu time      1.4370: real time      1.4517
    ORTHCH:  cpu time      0.0539: real time      0.0542
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.1251: real time      0.1263
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.0689: real time      2.0896

 eigenvalue-minimisations  :   717
 total energy-change (2. order) : 0.1054801E-03  (-0.3085063E-04)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9213117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5031
  2.3742  0.7688  0.7688  0.2771  0.2771  0.1793  0.0574  0.1328  0.1160  0.0795

  free energy =  -0.579893277728E+03  energy without entropy=  -0.579878892547E+03


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




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


    POTLOK:  cpu time      0.0629: real time      0.0672
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3384: real time      0.3416
  RMM-DIIS:  cpu time      1.2478: real time      1.2592
    ORTHCH:  cpu time      0.0535: real time      0.0539
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1260: real time      0.1273
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.8411: real time      1.8618

 eigenvalue-minimisations  :   596
 total energy-change (2. order) : 0.2762100E-04  (-0.1006914E-04)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9212998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4986
  2.3588  0.7695  0.7695  0.5749  0.2980  0.1911  0.1577  0.0574  0.0794  0.1219
  0.1065

  free energy =  -0.579893250107E+03  energy without entropy=  -0.579878650202E+03


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0738
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      1.1811: real time      1.1873
  RMM-DIIS:  cpu time      0.2526: real time      0.2538
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5729: real time      1.5852

 eigenvalue-minimisations  :   478
 total energy-change (2. order) : 0.5025751E-05  (-0.4756802E-05)
 number of electron     519.9999675 magnetization 
 augmentation part      175.9212998 magnetization 

  free energy =  -0.579893245081E+03  energy without entropy=  -0.579878736860E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.493   7.641
    2        0.609   0.533   6.502   7.645
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.494   7.637
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.508   7.647
   11        0.606   0.538   6.497   7.642
   12        0.604   0.538   6.502   7.644
   13        0.604   0.540   6.497   7.641
   14        0.603   0.543   6.492   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.643
   17        0.631   0.773   6.570   7.974
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.973
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.974
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.561   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.050
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.600   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.803   6.583   8.028
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.543   7.740
   51        0.626   0.548   6.555   7.729
   52        0.620   0.557   6.563   7.741
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.542   7.739
   55        0.627   0.561   6.552   7.741
   56        0.629   0.562   6.546   7.738
   57        0.628   0.566   6.558   7.752
   58        0.597   0.546   6.554   7.697
   59        0.622   0.562   6.558   7.743
   60        0.622   0.567   6.550   7.739
   61        0.622   0.777   6.645   8.044
   62        0.611   0.566   6.549   7.727
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.730
   65        1.226   2.590   0.000   3.816
   66        0.624   0.080   0.000   0.704
   67        0.623   0.079   0.000   0.702
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.004  45.888 419.504 508.395
 
    CHARGE:  cpu time      0.1265: real time      0.1278
    FORLOC:  cpu time      0.0162: real time      0.0162
    FORNL :  cpu time      0.5307: real time      0.5360
    STRESS:  cpu time      1.5824: real time      1.5968
    FORCOR:  cpu time      0.0793: real time      0.0799
    FORHAR:  cpu time      0.0271: real time      0.0273
    MIXING:  cpu time      0.0032: real time      0.0033
    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   80198.89278 80228.74607************   -11.50554    -7.17347   -28.92629
  Hartree 87735.69766 87733.87535-86190.28704     0.57671    -4.53684   -12.52421
  E(xc)   -2445.52189 -2445.59957 -2436.35071     0.08364    -0.16963    -0.29479
  Local  ************************181521.54889     7.24815    10.22734    37.33115
  n-local   696.25444   696.07069   593.96670     0.37456     0.28955    -0.28144
  augment  2918.95449  2919.97856  2843.86986    -0.73056     0.24575     0.51596
  Kinetic  6151.79431  6139.92668  6060.34494     4.19504     1.33551     4.45563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.49324   -63.81789   -48.66016     0.24200     0.21821     0.27601
  in kB     -56.61297   -56.90244   -43.38724     0.21578     0.19456     0.24610
  external pressure =      -52.30 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89324508 eV

  energy  without entropy=     -579.87873686  energy(sigma->0) =     -579.88599097
 
 d Force = 0.4721347E-02[-0.141E-01, 0.235E-01]  d Energy = 0.4758551E-02-0.372E-04
 d Force =-0.2560302E+02[-0.257E+02,-0.255E+02]  d Ewald  =-0.2560224E+02-0.784E-03


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


    POTLOK:  cpu time      0.0734: real time      0.0739


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


 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: K-POINTS Generated By Q-Robot           

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      0.0450: real time      0.0523
    FEWALD:  cpu time      0.0019: real time      0.0020
    ORTHCH:  cpu time      0.1698: real time      0.1713
     LOOP+:  cpu time     29.7680: real time     30.8968


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




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


    POTLOK:  cpu time      0.0633: real time      0.0648
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time      2.4752: real time      3.1660
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1251: real time      0.1263
    MIXING:  cpu time      0.0035: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.6762: real time      3.3699

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.3729431E-02  (-0.1058378E+00)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9191510 magnetization 

  free energy =  -0.579896979538E+03  energy without entropy=  -0.579882393736E+03


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




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


    POTLOK:  cpu time      0.0671: real time      0.0682
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.3340: real time      0.3369
  RMM-DIIS:  cpu time      1.3169: real time      1.3300
    ORTHCH:  cpu time      0.0491: real time      0.0494
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1243: real time      0.1255
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9031: real time      1.9219

 eigenvalue-minimisations  :   662
 total energy-change (2. order) : 0.2131833E-03  (-0.1262975E-02)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9358103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4837
  0.4837

  free energy =  -0.579896766354E+03  energy without entropy=  -0.579882500507E+03


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




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


    POTLOK:  cpu time      0.0652: real time      0.0697
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.4470: real time      0.4505
  RMM-DIIS:  cpu time      1.4989: real time      1.5085
    ORTHCH:  cpu time      0.0494: real time      0.0497
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1206: real time      0.1217
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1924: real time      2.2114

 eigenvalue-minimisations  :   689
 total energy-change (2. order) :-0.3479767E-02  (-0.6832675E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.8970198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5023
  0.9046  0.1000

  free energy =  -0.579900246121E+03  energy without entropy=  -0.579885586754E+03


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




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


    POTLOK:  cpu time      0.0664: real time      0.0702
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3434: real time      0.3467
  RMM-DIIS:  cpu time      1.3769: real time      1.3901
    ORTHCH:  cpu time      0.0503: real time      0.0507
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1211: real time      0.1222
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9694: real time      1.9914

 eigenvalue-minimisations  :   689
 total energy-change (2. order) : 0.3755904E-04  (-0.3440852E-03)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9480546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4338
  1.0829  0.1566  0.0619

  free energy =  -0.579900208562E+03  energy without entropy=  -0.579886104954E+03


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




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


    POTLOK:  cpu time      0.0652: real time      0.0676
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.4236: real time      0.4269
  RMM-DIIS:  cpu time      1.3610: real time      1.3747
    ORTHCH:  cpu time      0.0469: real time      0.0473
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1281: real time      0.1294
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0359: real time      2.0574

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.3616495E-02  (-0.2077418E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9216420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4713
  1.2246  0.4785  0.1252  0.0569

  free energy =  -0.579896592067E+03  energy without entropy=  -0.579882070236E+03


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




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


    POTLOK:  cpu time      0.0695: real time      0.0705
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.3363: real time      0.3394
  RMM-DIIS:  cpu time      1.6645: real time      1.6777
    ORTHCH:  cpu time      0.0531: real time      0.0535
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1301: real time      0.1314
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2651: real time      2.2841

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.1389663E-04  (-0.2034948E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9303677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5793
  1.6505  0.9004  0.1742  0.1145  0.0568

  free energy =  -0.579896578170E+03  energy without entropy=  -0.579882397384E+03


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




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


    POTLOK:  cpu time      0.0641: real time      0.0687
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.3448: real time      0.3479
  RMM-DIIS:  cpu time      1.8228: real time      1.8371
    ORTHCH:  cpu time      0.0517: real time      0.0521
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1242: real time      0.1253
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.4200: real time      2.4435

 eigenvalue-minimisations  :   758
 total energy-change (2. order) :-0.5973451E-03  (-0.2191805E-03)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9054769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5901
  2.0772  0.9615  0.2158  0.0568  0.1302  0.0990

  free energy =  -0.579897175515E+03  energy without entropy=  -0.579882019062E+03


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




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


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3383: real time      0.3419
  RMM-DIIS:  cpu time      1.6770: real time      1.6877
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1278: real time      0.1292
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.2772: real time      2.2944

 eigenvalue-minimisations  :   678
 total energy-change (2. order) : 0.5861853E-03  (-0.1156978E-03)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9363304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5500
  2.2157  0.9458  0.2551  0.1698  0.0568  0.1196  0.0875

  free energy =  -0.579896589330E+03  energy without entropy=  -0.579882839971E+03


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




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


    POTLOK:  cpu time      0.0698: real time      0.0742
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3384: real time      0.3414
  RMM-DIIS:  cpu time      1.5032: real time      1.5150
    ORTHCH:  cpu time      0.0483: real time      0.0486
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1216: real time      0.1228
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.0932: real time      2.1140

 eigenvalue-minimisations  :   654
 total energy-change (2. order) : 0.3517553E-03  (-0.4485153E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9234747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5090
  2.2664  0.9114  0.3038  0.2132  0.1328  0.0568  0.1106  0.0773

  free energy =  -0.579896237575E+03  energy without entropy=  -0.579881418595E+03


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




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


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0083: real time      0.0083
    EDDIAG:  cpu time      0.3391: real time      0.3425
  RMM-DIIS:  cpu time      1.3682: real time      1.3810
    ORTHCH:  cpu time      0.0491: real time      0.0494
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1241: real time      0.1254
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.9600: real time      1.9789

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.1673463E-03  (-0.2077350E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9264053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4981
  2.3243  0.7474  0.5612  0.3063  0.1845  0.1275  0.1037  0.0568  0.0716

  free energy =  -0.579896070228E+03  energy without entropy=  -0.579881781933E+03


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




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


    POTLOK:  cpu time      0.0702: real time      0.0748
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.3373: real time      0.3403
  RMM-DIIS:  cpu time      1.6266: real time      1.6395
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1259: real time      0.1272
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.2280: real time      2.2503

 eigenvalue-minimisations  :   665
 total energy-change (2. order) : 0.5329592E-04  (-0.1095839E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9233224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4949
  2.3597  0.7797  0.7797  0.3010  0.1966  0.1747  0.1271  0.0568  0.1026  0.0710

  free energy =  -0.579896016932E+03  energy without entropy=  -0.579881363328E+03


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




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


    POTLOK:  cpu time      0.0686: real time      0.0696
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3639: real time      0.3670
  RMM-DIIS:  cpu time      1.0057: real time      1.0152
    ORTHCH:  cpu time      0.0472: real time      0.0476
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1256: real time      0.1270
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6229: real time      1.6382

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.2052359E-04  (-0.4636258E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9255698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4860
  2.3628  0.8090  0.8090  0.3854  0.3013  0.1927  0.0568  0.1365  0.1217  0.1007
  0.0706

  free energy =  -0.579895996409E+03  energy without entropy=  -0.579881530175E+03


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0697
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3375: real time      0.3407
  RMM-DIIS:  cpu time      0.7999: real time      0.8070
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2729: real time      1.2848

 eigenvalue-minimisations  :   348
 total energy-change (2. order) : 0.5692520E-05  (-0.1541541E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9255698 magnetization 

  free energy =  -0.579895990716E+03  energy without entropy=  -0.579881426019E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.639
    2        0.609   0.533   6.502   7.644
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.497   7.641
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.500   7.644
   10        0.606   0.533   6.506   7.645
   11        0.606   0.538   6.498   7.642
   12        0.605   0.538   6.502   7.644
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.506   7.647
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.970
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.807   6.594   8.044
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.731
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.735
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.568   7.761
   64        0.611   0.568   6.550   7.729
   65        1.227   2.601   0.000   3.828
   66        0.637   0.086   0.000   0.723
   67        0.631   0.083   0.000   0.714
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.024  45.902 419.495 508.422
 
    CHARGE:  cpu time      0.1236: real time      0.1249
    FORLOC:  cpu time      0.0158: real time      0.0159
    FORNL :  cpu time      0.5291: real time      0.5343
    STRESS:  cpu time      1.5860: real time      1.6011
    FORCOR:  cpu time      0.0815: real time      0.0820
    FORHAR:  cpu time      0.0316: real time      0.0318
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80184.53907 80218.14564************   -11.76731    -6.90321   -28.17430
  Hartree 87720.85763 87719.74097-86175.14539     0.68158    -4.55874   -12.41020
  E(xc)   -2445.57078 -2445.63692 -2436.40039     0.08424    -0.17211    -0.29928
  Local  ************************181493.56967     7.21783    10.06649    36.52257
  n-local   696.02129   695.80247   593.53124     0.40105     0.30750    -0.20189
  augment  2918.93688  2919.93773  2843.91819    -0.71914     0.24913     0.50347
  Kinetic  6152.19892  6139.74419  6061.00769     4.23599     1.33092     4.36856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.54518   -63.38491   -48.76889     0.13423     0.31999     0.30891
  in kB     -56.65928   -56.51637   -43.48418     0.11969     0.28532     0.27544
  external pressure =      -52.22 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89599072 eV

  energy  without entropy=     -579.88142602  energy(sigma->0) =     -579.88870837
 
 d Force = 0.2733503E-02[-0.377E-02, 0.924E-02]  d Energy = 0.2745635E-02-0.121E-04
 d Force = 0.1245143E+02[ 0.124E+02, 0.125E+02]  d Ewald  = 0.1245127E+02 0.167E-03


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


    POTLOK:  cpu time      0.0771: real time      0.0782


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


 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: K-POINTS Generated By Q-Robot           

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      0.0439: real time      0.0525
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.1633: real time      0.1647
     LOOP+:  cpu time     29.6450: real time     30.6054


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0630: real time      0.0646
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time      2.9261: real time      4.8161
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1269: real time      0.1283
    MIXING:  cpu time      0.0081: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      3.1331: real time      5.0263

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.2044118E-02  (-0.2983001E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9231976 magnetization 

  free energy =  -0.579893952291E+03  energy without entropy=  -0.579879421134E+03


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0754
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.3370: real time      0.3400
  RMM-DIIS:  cpu time      1.5440: real time      1.5569
    ORTHCH:  cpu time      0.0543: real time      0.0546
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1271: real time      0.1282
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1435: real time      2.1675

 eigenvalue-minimisations  :   665
 total energy-change (2. order) :-0.1212425E-03  (-0.2870466E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9176533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.579894073534E+03  energy without entropy=  -0.579879366132E+03


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




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


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.4345: real time      0.4380
  RMM-DIIS:  cpu time      1.3671: real time      1.3801
    ORTHCH:  cpu time      0.0516: real time      0.0520
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1241: real time      0.1253
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0570: real time      2.0761

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.1961717E-02  (-0.2014908E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9463063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5965
  1.1148  0.0782

  free energy =  -0.579896035251E+03  energy without entropy=  -0.579881975088E+03


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




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


    POTLOK:  cpu time      0.0645: real time      0.0703
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3365: real time      0.3396
  RMM-DIIS:  cpu time      1.3969: real time      1.4098
    ORTHCH:  cpu time      0.0486: real time      0.0490
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1264: real time      0.1277
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9847: real time      2.0082

 eigenvalue-minimisations  :   698
 total energy-change (2. order) : 0.8955180E-03  (-0.1320159E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9166352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5568
  1.4453  0.1667  0.0584

  free energy =  -0.579895139733E+03  energy without entropy=  -0.579880629831E+03


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




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


    POTLOK:  cpu time      0.0691: real time      0.0701
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3383: real time      0.3415
  RMM-DIIS:  cpu time      1.3433: real time      1.3572
    ORTHCH:  cpu time      0.0513: real time      0.0518
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1256: real time      0.1270
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9387: real time      1.9588

 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.9933453E-03  (-0.8482585E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9233312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5575
  1.6202  0.4107  0.1423  0.0569

  free energy =  -0.579894146387E+03  energy without entropy=  -0.579879600585E+03


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




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


    POTLOK:  cpu time      0.0630: real time      0.0678
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3411: real time      0.3441
  RMM-DIIS:  cpu time      1.3989: real time      1.4115
    ORTHCH:  cpu time      0.0529: real time      0.0534
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1209: real time      0.1221
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9881: real time      2.0104

 eigenvalue-minimisations  :   691
 total energy-change (2. order) :-0.4381372E-04  (-0.5973714E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9229394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  1.9552  0.7616  0.0570  0.1695  0.1161

  free energy =  -0.579894190201E+03  energy without entropy=  -0.579879424455E+03


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




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


    POTLOK:  cpu time      0.0659: real time      0.0703
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.7120: real time      0.7167
  RMM-DIIS:  cpu time      1.4430: real time      1.4561
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1223: real time      0.1235
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.4121: real time      2.4360

 eigenvalue-minimisations  :   715
 total energy-change (2. order) :-0.1105585E-03  (-0.4727006E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9306937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  2.3004  0.9089  0.2190  0.1432  0.0570  0.0888

  free energy =  -0.579894300760E+03  energy without entropy=  -0.579880350485E+03


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




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


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.3420: real time      0.3453
  RMM-DIIS:  cpu time      1.3466: real time      1.3600
    ORTHCH:  cpu time      0.0513: real time      0.0517
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1253: real time      0.1264
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9440: real time      1.9631

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.1357035E-03  (-0.2281559E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9167533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5816
  2.4284  0.9266  0.2626  0.1847  0.1303  0.0570  0.0815

  free energy =  -0.579894165056E+03  energy without entropy=  -0.579879324400E+03


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




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


    POTLOK:  cpu time      0.0631: real time      0.0674
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3421: real time      0.3453
  RMM-DIIS:  cpu time      1.2160: real time      1.2273
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1254: real time      0.1267
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.8144: real time      1.8349

 eigenvalue-minimisations  :   604
 total energy-change (2. order) : 0.9127695E-04  (-0.9071406E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9248878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5360
  2.4505  0.8871  0.3287  0.2254  0.1478  0.0570  0.1153  0.0766

  free energy =  -0.579894073779E+03  energy without entropy=  -0.579879659280E+03


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0724
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3369: real time      0.3398
  RMM-DIIS:  cpu time      0.9929: real time      1.0016
    ORTHCH:  cpu time      0.0495: real time      0.0499
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1245: real time      0.1257
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5813: real time      1.6012

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.3069388E-04  (-0.4083552E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9225431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5259
  2.4686  0.7151  0.7151  0.2797  0.1807  0.1387  0.0570  0.1041  0.0746

  free energy =  -0.579894043085E+03  energy without entropy=  -0.579879410239E+03


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0675
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3400: real time      0.3430
  RMM-DIIS:  cpu time      0.8170: real time      0.8243
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2854: real time      1.2990

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.5582937E-05  (-0.2142185E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9225431 magnetization 

  free energy =  -0.579894037502E+03  energy without entropy=  -0.579879509074E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.491   7.639
    2        0.609   0.533   6.504   7.646
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.511   7.647
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.490   7.637
    7        0.604   0.539   6.498   7.642
    8        0.609   0.538   6.495   7.642
    9        0.608   0.536   6.498   7.642
   10        0.606   0.533   6.504   7.643
   11        0.606   0.538   6.497   7.641
   12        0.604   0.538   6.502   7.644
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.637
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.496   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.563   7.965
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.569   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.569   7.972
   26        0.631   0.773   6.566   7.970
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.565   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.590   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.595   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.029
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.593   8.043
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.555   7.730
   52        0.620   0.558   6.564   7.741
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.544   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.736
   57        0.628   0.566   6.558   7.752
   58        0.598   0.546   6.553   7.696
   59        0.622   0.562   6.557   7.741
   60        0.622   0.567   6.547   7.736
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.549   7.726
   63        0.630   0.563   6.568   7.761
   64        0.611   0.568   6.551   7.730
   65        1.225   2.596   0.000   3.821
   66        0.627   0.082   0.000   0.709
   67        0.631   0.083   0.000   0.714
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.013  45.893 419.496 508.401
 
    CHARGE:  cpu time      0.1269: real time      0.1282
    FORLOC:  cpu time      0.0164: real time      0.0165
    FORNL :  cpu time      0.5308: real time      0.5367
    STRESS:  cpu time      1.5887: real time      1.6025
    FORCOR:  cpu time      0.0810: real time      0.0816
    FORHAR:  cpu time      0.0282: real time      0.0284
    MIXING:  cpu time      0.0029: real time      0.0029
    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   80185.72824 80216.85744************   -13.01866    -7.75241   -28.88839
  Hartree 87721.74065 87720.13775-86176.27261     0.30824    -4.66155   -12.61018
  E(xc)   -2445.52977 -2445.60600 -2436.35948     0.08083    -0.17008    -0.30672
  Local  ************************181495.29945     8.66779    10.75437    37.29503
  n-local   696.12226   695.89171   593.61751     0.39186     0.31596    -0.18213
  augment  2918.93540  2919.96645  2843.91782    -0.74172     0.23890     0.51411
  Kinetic  6151.67247  6139.75375  6060.90890     4.49531     1.42138     4.61194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.64482   -63.59697   -48.80922     0.18366     0.14656     0.43366
  in kB     -56.74812   -56.70545   -43.52014     0.16376     0.13068     0.38667
  external pressure =      -52.32 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89403750 eV

  energy  without entropy=     -579.87950907  energy(sigma->0) =     -579.88677329
 
 d Force =-0.2007253E-02[-0.421E-02, 0.192E-03]  d Energy =-0.1953214E-02-0.540E-04
 d Force = 0.7695676E+00[ 0.791E+00, 0.748E+00]  d Ewald  = 0.7699225E+00-0.355E-03


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


    POTLOK:  cpu time      0.0703: real time      0.0710


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


 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: K-POINTS Generated By Q-Robot           

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      0.0426: real time      0.0510
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.1738: real time      0.1753
     LOOP+:  cpu time     25.0118: real time     27.1503


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0632: real time      0.0648
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time      2.4233: real time      3.1016
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1269: real time      0.1281
    MIXING:  cpu time      0.0063: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      2.6287: real time      3.3100

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.1718876E-02  (-0.1497654E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9228568 magnetization 

  free energy =  -0.579892324209E+03  energy without entropy=  -0.579877790271E+03


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0682
    SETDIJ:  cpu time      0.0093: real time      0.0094
    EDDIAG:  cpu time      0.3361: real time      0.3394
  RMM-DIIS:  cpu time      1.3214: real time      1.3339
    ORTHCH:  cpu time      0.0493: real time      0.0497
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1249: real time      0.1261
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9107: real time      1.9293

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.8268047E-04  (-0.1644612E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9188849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5867
  0.5867

  free energy =  -0.579892406890E+03  energy without entropy=  -0.579877941613E+03


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




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


    POTLOK:  cpu time      0.0777: real time      0.0789
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.6446: real time      0.6491
  RMM-DIIS:  cpu time      1.4770: real time      1.4887
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1257: real time      0.1271
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3929: real time      2.4121

 eigenvalue-minimisations  :   683
 total energy-change (2. order) :-0.9092136E-03  (-0.1071138E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9311203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  1.1150  0.0856

  free energy =  -0.579893316104E+03  energy without entropy=  -0.579878487612E+03


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




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


    POTLOK:  cpu time      0.0793: real time      0.0816
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3438: real time      0.3469
  RMM-DIIS:  cpu time      1.4261: real time      1.4402
    ORTHCH:  cpu time      0.0494: real time      0.0498
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1261: real time      0.1273
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0357: real time      2.0568

 eigenvalue-minimisations  :   710
 total energy-change (2. order) : 0.2721447E-03  (-0.7424625E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9161442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5315
  1.3812  0.1530  0.0603

  free energy =  -0.579893043959E+03  energy without entropy=  -0.579878377704E+03


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




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


    POTLOK:  cpu time      0.0688: real time      0.0736
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4851: real time      0.4888
  RMM-DIIS:  cpu time      1.5612: real time      1.5747
    ORTHCH:  cpu time      0.0509: real time      0.0513
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1258: real time      0.1272
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.3035: real time      2.3272

 eigenvalue-minimisations  :   682
 total energy-change (2. order) : 0.5764986E-03  (-0.4680546E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9272789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  1.5094  0.3099  0.1144  0.0571

  free energy =  -0.579892467460E+03  energy without entropy=  -0.579878269517E+03


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




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


    POTLOK:  cpu time      0.0719: real time      0.0755
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3461: real time      0.3493
  RMM-DIIS:  cpu time      1.4102: real time      1.4228
    ORTHCH:  cpu time      0.0513: real time      0.0517
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.1256: real time      0.1270
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0169: real time      2.0381

 eigenvalue-minimisations  :   698
 total energy-change (2. order) : 0.1205833E-04  (-0.2791307E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9163188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  1.7884  0.6869  0.1550  0.0573  0.0904

  free energy =  -0.579892455402E+03  energy without entropy=  -0.579877624988E+03


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




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


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3492: real time      0.3531
  RMM-DIIS:  cpu time      1.4866: real time      1.5018
    ORTHCH:  cpu time      0.0531: real time      0.0534
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1262: real time      0.1277
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0929: real time      2.1147

 eigenvalue-minimisations  :   729
 total energy-change (2. order) :-0.2910385E-04  (-0.2847416E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9278103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  2.2041  0.9105  0.2126  0.1355  0.0573  0.0827

  free energy =  -0.579892484506E+03  energy without entropy=  -0.579878181193E+03


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




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


    POTLOK:  cpu time      0.0675: real time      0.0707
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3386: real time      0.3417
  RMM-DIIS:  cpu time      1.3226: real time      1.3352
    ORTHCH:  cpu time      0.0500: real time      0.0504
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1247: real time      0.1260
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9147: real time      1.9354

 eigenvalue-minimisations  :   658
 total energy-change (2. order) : 0.6604198E-04  (-0.1479638E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9196445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  2.3482  0.9265  0.2818  0.1697  0.1274  0.0573  0.0810

  free energy =  -0.579892418464E+03  energy without entropy=  -0.579877737639E+03


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0771
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3423: real time      0.3453
  RMM-DIIS:  cpu time      1.0509: real time      1.0589
    ORTHCH:  cpu time      0.0501: real time      0.0505
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1264: real time      0.1278
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.6578: real time      1.6716

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.4718148E-04  (-0.4440965E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9221893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  2.3910  0.8987  0.3327  0.2447  0.1559  0.1235  0.0573  0.0805

  free energy =  -0.579892371282E+03  energy without entropy=  -0.579877879468E+03


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




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


    POTLOK:  cpu time      0.0659: real time      0.0697
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3406: real time      0.3438
  RMM-DIIS:  cpu time      0.7908: real time      0.7975
    ORTHCH:  cpu time      0.0514: real time      0.0517
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2577: real time      1.2718

 eigenvalue-minimisations  :   346
 total energy-change (2. order) : 0.9828276E-05  (-0.1792896E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9221893 magnetization 

  free energy =  -0.579892361454E+03  energy without entropy=  -0.579877792564E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.640
    2        0.609   0.533   6.501   7.643
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.496   7.639
    8        0.609   0.538   6.495   7.642
    9        0.608   0.536   6.500   7.643
   10        0.606   0.533   6.508   7.647
   11        0.606   0.538   6.498   7.642
   12        0.604   0.538   6.502   7.644
   13        0.604   0.540   6.497   7.640
   14        0.603   0.543   6.492   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.600   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.543   7.740
   51        0.626   0.548   6.556   7.731
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.542   7.739
   55        0.627   0.561   6.552   7.741
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.549   7.738
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.549   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.729
   65        1.225   2.591   0.000   3.816
   66        0.620   0.079   0.000   0.699
   67        0.631   0.083   0.000   0.714
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.006  45.885 419.495 508.386
 
    CHARGE:  cpu time      0.1223: real time      0.1235
    FORLOC:  cpu time      0.0161: real time      0.0162
    FORNL :  cpu time      0.5293: real time      0.5352
    STRESS:  cpu time      1.5815: real time      1.5956
    FORCOR:  cpu time      0.0721: real time      0.0725
    FORHAR:  cpu time      0.0275: real time      0.0277
    MIXING:  cpu time      0.0026: real time      0.0026
    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   80184.86644 80217.61641************   -12.14920    -7.78073   -28.12359
  Hartree 87721.14884 87720.00055-86176.22520     0.46048    -4.55048   -12.47966
  E(xc)   -2445.50928 -2445.57129 -2436.34457     0.08141    -0.17275    -0.30088
  Local  ************************181495.47521     7.85333    10.55339    36.60864
  n-local   696.16911   695.99374   593.72038     0.37766     0.34492    -0.21307
  augment  2918.93922  2919.92447  2843.92819    -0.72549     0.25083     0.50511
  Kinetic  6151.77538  6139.22783  6060.86712     4.38509     1.37276     4.43965
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.57758   -63.90713   -48.89123     0.28329     0.01794     0.43620
  in kB     -56.68816   -56.98201   -43.59326     0.25259     0.01599     0.38893
  external pressure =      -52.42 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89236145 eV

  energy  without entropy=     -579.87779256  energy(sigma->0) =     -579.88507701
 
 d Force =-0.1683796E-02[-0.315E-02,-0.220E-03]  d Energy =-0.1676048E-02-0.775E-05
 d Force = 0.4942545E+00[ 0.504E+00, 0.484E+00]  d Ewald  = 0.4943819E+00-0.127E-03


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


    POTLOK:  cpu time      0.0702: real time      0.0708


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


 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: K-POINTS Generated By Q-Robot           

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      0.0439: real time      0.0521
    FEWALD:  cpu time      0.0016: real time      0.0017
    ORTHCH:  cpu time      0.1660: real time      0.1675
     LOOP+:  cpu time     22.9143: real time     23.8052


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0611: real time      0.0623
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time      2.4539: real time      3.1327
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.1264: real time      0.1277
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      2.6543: real time      3.3357

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1698925E-02  (-0.3465632E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9258543 magnetization 

  free energy =  -0.579894070207E+03  energy without entropy=  -0.579879459907E+03


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0701
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3958: real time      0.3992
  RMM-DIIS:  cpu time      1.6451: real time      1.6601
    ORTHCH:  cpu time      0.0632: real time      0.0636
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1254: real time      0.1265
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3100: real time      2.3328

 eigenvalue-minimisations  :   673
 total energy-change (2. order) : 0.9761555E-03  (-0.9978899E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9341710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  0.6128

  free energy =  -0.579893094052E+03  energy without entropy=  -0.579878636373E+03


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




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


    POTLOK:  cpu time      0.0688: real time      0.0700
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3973: real time      0.4006
  RMM-DIIS:  cpu time      1.4148: real time      1.4277
    ORTHCH:  cpu time      0.0497: real time      0.0500
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1220: real time      0.1233
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0644: real time      2.0833

 eigenvalue-minimisations  :   707
 total energy-change (2. order) :-0.7550359E-02  (-0.7243156E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.8916530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4998
  0.9322  0.0674

  free energy =  -0.579900644411E+03  energy without entropy=  -0.579885853037E+03


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




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


    POTLOK:  cpu time      0.0676: real time      0.0687
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.3361: real time      0.3393
  RMM-DIIS:  cpu time      1.3806: real time      1.3942
    ORTHCH:  cpu time      0.0545: real time      0.0549
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1263: real time      0.1276
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9767: real time      1.9963

 eigenvalue-minimisations  :   691
 total energy-change (2. order) : 0.5856425E-02  (-0.3683003E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9420827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4288
  1.0540  0.1742  0.0582

  free energy =  -0.579894787986E+03  energy without entropy=  -0.579880628001E+03


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




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


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3638: real time      0.3673
  RMM-DIIS:  cpu time      1.3423: real time      1.3552
    ORTHCH:  cpu time      0.0472: real time      0.0476
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1253: real time      0.1265
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9574: real time      1.9763

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1891992E-02  (-0.1861727E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9196077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4314
  1.1093  0.4333  0.0572  0.1259

  free energy =  -0.579892895994E+03  energy without entropy=  -0.579878227526E+03


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0751
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3435: real time      0.3466
  RMM-DIIS:  cpu time      1.4189: real time      1.4321
    ORTHCH:  cpu time      0.0533: real time      0.0537
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1254: real time      0.1266
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0271: real time      2.0460

 eigenvalue-minimisations  :   707
 total energy-change (2. order) : 0.2385350E-06  (-0.1285164E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9315520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5241
  1.3920  0.8936  0.1731  0.0574  0.1044

  free energy =  -0.579892895755E+03  energy without entropy=  -0.579878915481E+03


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




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


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3418: real time      0.3451
  RMM-DIIS:  cpu time      1.5998: real time      1.6129
    ORTHCH:  cpu time      0.0506: real time      0.0510
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1289: real time      0.1302
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.1982: real time      2.2172

 eigenvalue-minimisations  :   741
 total energy-change (2. order) :-0.3912356E-03  (-0.1402442E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9126070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5720
  1.9816  0.9568  0.2170  0.1328  0.0574  0.0861

  free energy =  -0.579893286991E+03  energy without entropy=  -0.579878090118E+03


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




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


    POTLOK:  cpu time      0.0650: real time      0.0688
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.5122: real time      0.5160
  RMM-DIIS:  cpu time      1.3982: real time      1.4110
    ORTHCH:  cpu time      0.0528: real time      0.0532
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1242: real time      0.1255
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.1640: real time      2.1861

 eigenvalue-minimisations  :   692
 total energy-change (2. order) : 0.3593842E-03  (-0.8158988E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9336695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5441
  2.1846  0.9212  0.2597  0.1870  0.0574  0.1180  0.0810

  free energy =  -0.579892927606E+03  energy without entropy=  -0.579878843987E+03


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0751
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3433: real time      0.3463
  RMM-DIIS:  cpu time      1.3254: real time      1.3371
    ORTHCH:  cpu time      0.0509: real time      0.0512
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1257: real time      0.1271
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.9296: real time      1.9487

 eigenvalue-minimisations  :   662
 total energy-change (2. order) : 0.2708008E-03  (-0.3441816E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9247828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5127
  2.2539  0.8373  0.4002  0.2255  0.1412  0.0574  0.1090  0.0773

  free energy =  -0.579892656806E+03  energy without entropy=  -0.579877876907E+03


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0676
    SETDIJ:  cpu time      0.0082: real time      0.0082
    EDDIAG:  cpu time      0.3400: real time      0.3432
  RMM-DIIS:  cpu time      1.3769: real time      1.3901
    ORTHCH:  cpu time      0.0602: real time      0.0614
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1271: real time      0.1284
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.9791: real time      2.0023

 eigenvalue-minimisations  :   678
 total energy-change (2. order) : 0.9021852E-04  (-0.1712327E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9266008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5246
  2.3285  0.7914  0.7914  0.2660  0.1838  0.1282  0.0574  0.0998  0.0749

  free energy =  -0.579892566587E+03  energy without entropy=  -0.579878221066E+03


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




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


    POTLOK:  cpu time      0.0682: real time      0.0692
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3376: real time      0.3404
  RMM-DIIS:  cpu time      1.2631: real time      1.2744
    ORTHCH:  cpu time      0.0517: real time      0.0521
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1265: real time      0.1276
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.8592: real time      1.8760

 eigenvalue-minimisations  :   619
 total energy-change (2. order) : 0.3449398E-04  (-0.1150136E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9242357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5101
  2.3474  0.8831  0.8831  0.2699  0.2091  0.1539  0.1270  0.0574  0.0960  0.0743

  free energy =  -0.579892532093E+03  energy without entropy=  -0.579877854732E+03


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0769
    SETDIJ:  cpu time      0.0081: real time      0.0082
    EDDIAG:  cpu time      0.3379: real time      0.3411
  RMM-DIIS:  cpu time      0.9442: real time      0.9524
    ORTHCH:  cpu time      0.0508: real time      0.0512
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1265: real time      0.1277
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.5470: real time      1.5610

 eigenvalue-minimisations  :   423
 total energy-change (2. order) : 0.2872402E-04  (-0.3758472E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9262981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4987
  2.3525  0.9096  0.9096  0.3323  0.2980  0.1902  0.1470  0.0574  0.1202  0.0947
  0.0740

  free energy =  -0.579892503369E+03  energy without entropy=  -0.579878003882E+03


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0709
    SETDIJ:  cpu time      0.0082: real time      0.0082
    EDDIAG:  cpu time      0.3389: real time      0.3423
  RMM-DIIS:  cpu time      0.8202: real time      0.8270
    ORTHCH:  cpu time      0.0500: real time      0.0504
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2871: real time      1.2991

 eigenvalue-minimisations  :   343
 total energy-change (2. order) : 0.3945992E-05  (-0.1224125E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9262981 magnetization 

  free energy =  -0.579892499423E+03  energy without entropy=  -0.579877914505E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.639
    2        0.609   0.533   6.502   7.645
    3        0.607   0.539   6.493   7.640
    4        0.604   0.532   6.511   7.646
    5        0.610   0.533   6.502   7.644
    6        0.610   0.537   6.490   7.637
    7        0.604   0.539   6.498   7.641
    8        0.609   0.538   6.495   7.641
    9        0.608   0.536   6.500   7.643
   10        0.606   0.533   6.506   7.645
   11        0.606   0.538   6.498   7.642
   12        0.604   0.538   6.501   7.644
   13        0.604   0.540   6.496   7.639
   14        0.603   0.543   6.491   7.637
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.494   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.965
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.059
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.731
   52        0.620   0.557   6.564   7.741
   53        0.631   0.579   6.557   7.767
   54        0.629   0.567   6.543   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.735
   57        0.628   0.566   6.558   7.752
   58        0.598   0.546   6.553   7.696
   59        0.622   0.562   6.557   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.729
   65        1.227   2.606   0.000   3.833
   66        0.644   0.089   0.000   0.734
   67        0.632   0.083   0.000   0.715
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.032  45.911 419.494 508.437
 
    CHARGE:  cpu time      0.1251: real time      0.1263
    FORLOC:  cpu time      0.0153: real time      0.0154
    FORNL :  cpu time      0.5310: real time      0.5364
    STRESS:  cpu time      1.5828: real time      1.5981
    FORCOR:  cpu time      0.0697: real time      0.0706
    FORHAR:  cpu time      0.0272: real time      0.0274
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80185.39848 80217.37998************   -12.66768    -6.86463   -28.97331
  Hartree 87721.88379 87720.24899-86175.60846     0.51316    -4.63373   -12.56702
  E(xc)   -2445.58803 -2445.66499 -2436.43250     0.08355    -0.17133    -0.30536
  Local  ************************181493.57645     8.06659    10.20483    37.25645
  n-local   695.97822   695.70914   593.48130     0.41735     0.27948    -0.17520
  augment  2918.90761  2919.92783  2843.93993    -0.73269     0.24342     0.51520
  Kinetic  6152.08714  6140.13429  6061.13006     4.36188     1.39156     4.54733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.56143   -63.16603   -48.73779     0.04215     0.44960     0.29808
  in kB     -56.67376   -56.32121   -43.45645     0.03759     0.40088     0.26578
  external pressure =      -52.15 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89249942 eV

  energy  without entropy=     -579.87791450  energy(sigma->0) =     -579.88520696
 
 d Force =-0.1461095E-03[-0.127E-01, 0.124E-01]  d Energy = 0.1379692E-03-0.284E-03
 d Force =-0.1783430E+01[-0.181E+01,-0.176E+01]  d Ewald  =-0.1783392E+01-0.382E-04


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


    POTLOK:  cpu time      0.0692: real time      0.0698


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


 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: K-POINTS Generated By Q-Robot           

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      0.0454: real time      0.0530
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.1676: real time      0.1689
     LOOP+:  cpu time     28.6652: real time     29.6078


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0706: real time      0.0719
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.5884: real time      3.7213
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1280: real time      0.1292
    MIXING:  cpu time      0.0041: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      2.8037: real time      3.9394

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.2213963E-02  (-0.1827652E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9239604 magnetization 

  free energy =  -0.579894717332E+03  energy without entropy=  -0.579880215327E+03


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0677
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4654: real time      0.4690
  RMM-DIIS:  cpu time      1.4037: real time      1.4169
    ORTHCH:  cpu time      0.0494: real time      0.0497
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1266: real time      0.1278
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1187: real time      2.1426

 eigenvalue-minimisations  :   697
 total energy-change (2. order) : 0.7444202E-03  (-0.8560596E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9102599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5560
  0.5560

  free energy =  -0.579893972912E+03  energy without entropy=  -0.579879217340E+03


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




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


    POTLOK:  cpu time      0.0712: real time      2.6892
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.4589: real time      0.4622
  RMM-DIIS:  cpu time      1.3857: real time      1.3983
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1276: real time      0.1290
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1073: real time      4.7430

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.5947125E-02  (-0.5108754E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9626499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4647
  0.8608  0.0687

  free energy =  -0.579899920037E+03  energy without entropy=  -0.579886188207E+03


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




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


    POTLOK:  cpu time      0.0672: real time      0.0706
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3378: real time      0.3409
  RMM-DIIS:  cpu time      1.3577: real time      1.3709
    ORTHCH:  cpu time      0.0507: real time      0.0510
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1259: real time      0.1271
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9508: real time      1.9720

 eigenvalue-minimisations  :   679
 total energy-change (2. order) : 0.5020963E-02  (-0.2421042E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9191470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4085
  0.9595  0.2080  0.0579

  free energy =  -0.579894899074E+03  energy without entropy=  -0.579880405281E+03


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




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


    POTLOK:  cpu time      0.0682: real time      0.0690
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3892: real time      0.3924
  RMM-DIIS:  cpu time      1.5135: real time      1.5250
    ORTHCH:  cpu time      0.0491: real time      0.0495
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1288: real time      0.1302
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1605: real time      2.1779

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.1206429E-02  (-0.1097982E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9226577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4302
  0.9988  0.5285  0.0567  0.1368

  free energy =  -0.579893692645E+03  energy without entropy=  -0.579879171543E+03


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0706: real time      0.0717
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3389: real time      0.3421
  RMM-DIIS:  cpu time      1.4111: real time      1.4245
    ORTHCH:  cpu time      0.0509: real time      0.0513
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1281: real time      0.1293
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0118: real time      2.0312

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.7482606E-04  (-0.9288493E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9231310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5343
  1.4129  0.9021  0.1907  0.0567  0.1089

  free energy =  -0.579893767471E+03  energy without entropy=  -0.579879012917E+03


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




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


    POTLOK:  cpu time      0.0732: real time      0.0741
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3374: real time      0.3405
  RMM-DIIS:  cpu time      1.4627: real time      1.4779
    ORTHCH:  cpu time      0.0537: real time      0.0541
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1247: real time      0.1261
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0631: real time      2.0841

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.1666817E-03  (-0.8766354E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9327742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5559
  1.9139  0.8898  0.2430  0.1393  0.0567  0.0926

  free energy =  -0.579893934152E+03  energy without entropy=  -0.579880128402E+03


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




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


    POTLOK:  cpu time      0.0635: real time      0.0676
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3402: real time      0.3435
  RMM-DIIS:  cpu time      1.3683: real time      1.3817
    ORTHCH:  cpu time      0.0492: real time      0.0495
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1252: real time      0.1265
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9587: real time      1.9811

 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.1995409E-03  (-0.4390783E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9134780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5360
  2.1495  0.8554  0.2915  0.1912  0.0567  0.1228  0.0851

  free energy =  -0.579893734611E+03  energy without entropy=  -0.579878786885E+03


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0680
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3379: real time      0.3410
  RMM-DIIS:  cpu time      1.3091: real time      1.3216
    ORTHCH:  cpu time      0.0493: real time      0.0497
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1239: real time      0.1251
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.8961: real time      1.9173

 eigenvalue-minimisations  :   653
 total energy-change (2. order) : 0.1635197E-03  (-0.2174014E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9238773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5064
  2.2176  0.7713  0.4098  0.2474  0.1601  0.0567  0.1101  0.0786

  free energy =  -0.579893571092E+03  energy without entropy=  -0.579879242514E+03


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0791
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3382: real time      0.3416
  RMM-DIIS:  cpu time      1.3214: real time      1.3340
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.1223: real time      0.1234
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.9338: real time      1.9523

 eigenvalue-minimisations  :   651
 total energy-change (2. order) : 0.5533501E-04  (-0.1123233E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9227856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5297
  2.3082  0.8064  0.8064  0.2898  0.1889  0.0567  0.1323  0.1030  0.0760

  free energy =  -0.579893515757E+03  energy without entropy=  -0.579878848023E+03


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0668
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.3386: real time      0.3418
  RMM-DIIS:  cpu time      1.0908: real time      1.1018
    ORTHCH:  cpu time      0.0478: real time      0.0481
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1313: real time      0.1326
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.6834: real time      1.7035

 eigenvalue-minimisations  :   518
 total energy-change (2. order) : 0.3187364E-04  (-0.7642243E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9240890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5138
  2.3246  0.8762  0.8762  0.2844  0.2335  0.1809  0.0567  0.1302  0.0998  0.0752

  free energy =  -0.579893483883E+03  energy without entropy=  -0.579879005745E+03


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




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


    POTLOK:  cpu time      0.0643: real time      0.0693
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3368: real time      0.3399
  RMM-DIIS:  cpu time      0.8176: real time      0.8254
    ORTHCH:  cpu time      0.0481: real time      0.0484
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1245: real time      0.1259
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.4039: real time      1.4215

 eigenvalue-minimisations  :   363
 total energy-change (2. order) : 0.1477620E-04  (-0.2161799E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9230178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5080
  2.3298  0.9149  0.9149  0.3915  0.3228  0.1917  0.1651  0.0567  0.1260  0.0991
  0.0751

  free energy =  -0.579893469107E+03  energy without entropy=  -0.579878869819E+03


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0684
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3413: real time      0.3444
  RMM-DIIS:  cpu time      0.7777: real time      0.7846
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2503: real time      1.2639

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2322915E-05  (-0.7707850E-06)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9230178 magnetization 

  free energy =  -0.579893466784E+03  energy without entropy=  -0.579878918252E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.640
    2        0.609   0.533   6.503   7.645
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.497   7.640
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.506   7.646
   11        0.606   0.538   6.497   7.642
   12        0.604   0.538   6.502   7.645
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.492   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.496   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.562   7.968
   32        0.631   0.774   6.565   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.595   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.731
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.544   7.740
   55        0.627   0.561   6.552   7.740
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.772   6.639   8.030
   62        0.611   0.566   6.549   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.729
   65        1.226   2.593   0.000   3.819
   66        0.624   0.080   0.000   0.704
   67        0.632   0.083   0.000   0.715
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.010  45.888 419.496 508.394
 
    CHARGE:  cpu time      0.1256: real time      0.1271
    FORLOC:  cpu time      0.0155: real time      0.0156
    FORNL :  cpu time      0.5299: real time      0.5349
    STRESS:  cpu time      1.5855: real time      1.5990
    FORCOR:  cpu time      0.0662: real time      0.0666
    FORHAR:  cpu time      0.0270: real time      0.0272
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80182.59990 80214.17076************   -11.98564    -7.18923   -28.58475
  Hartree 87718.84690 87717.39755-86173.40743     0.54473    -4.45625   -12.57830
  E(xc)   -2445.52379 -2445.59966 -2436.33495     0.08366    -0.16884    -0.30488
  Local  ************************181489.42268     7.63052    10.04912    37.05196
  n-local   696.12659   695.93466   593.58991     0.38733     0.34406    -0.19313
  augment  2918.95221  2919.98229  2843.89793    -0.73394     0.24319     0.50922
  Kinetic  6151.86801  6139.80948  6060.55267     4.28414     1.25462     4.54384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.60226   -63.62439   -48.88229     0.21081     0.07666     0.44396
  in kB     -56.71018   -56.72990   -43.58529     0.18797     0.06836     0.39585
  external pressure =      -52.34 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89346678 eV

  energy  without entropy=     -579.87891825  energy(sigma->0) =     -579.88619252
 
 d Force = 0.1135449E-02[-0.722E-02, 0.949E-02]  d Energy = 0.9673608E-03 0.168E-03
 d Force = 0.3786530E+01[ 0.376E+01, 0.382E+01]  d Ewald  = 0.3786322E+01 0.208E-03


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


    POTLOK:  cpu time      0.0699: real time      0.0706


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


 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: K-POINTS Generated By Q-Robot           

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      0.0447: real time      0.0576
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.1769: real time      0.1788
     LOOP+:  cpu time     28.0599: real time     32.0862


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0701: real time      0.0715
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time      2.4062: real time      3.2037
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1250: real time      0.1264
    MIXING:  cpu time      0.0066: real time      0.0067
    --------------------------------------------
      LOOP:  cpu time      2.6172: real time      3.4176

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1523446E-02  (-0.3234882E-01)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9247805 magnetization 

  free energy =  -0.579894992553E+03  energy without entropy=  -0.579880394171E+03


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0808
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3581: real time      0.3613
  RMM-DIIS:  cpu time      1.3931: real time      1.4054
    ORTHCH:  cpu time      0.0493: real time      0.0497
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1255: real time      0.1267
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0195: real time      2.0378

 eigenvalue-minimisations  :   682
 total energy-change (2. order) : 0.3312577E-03  (-0.5042872E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9324562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.579894661296E+03  energy without entropy=  -0.579880264273E+03


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0684
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.7194: real time      0.7239
  RMM-DIIS:  cpu time      1.4127: real time      1.4255
    ORTHCH:  cpu time      0.0483: real time      0.0487
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1260: real time      0.1273
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3811: real time      2.4048

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.4528261E-02  (-0.3938916E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.8961523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5434
  1.0219  0.0649

  free energy =  -0.579899189557E+03  energy without entropy=  -0.579884299659E+03


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0685
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3386: real time      0.3418
  RMM-DIIS:  cpu time      1.3896: real time      1.4025
    ORTHCH:  cpu time      0.0485: real time      0.0489
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1242: real time      0.1254
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9754: real time      1.9982

 eigenvalue-minimisations  :   689
 total energy-change (2. order) : 0.3773726E-02  (-0.2370373E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9347151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4981
  1.2003  0.2363  0.0576

  free energy =  -0.579895415831E+03  energy without entropy=  -0.579880939446E+03


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0676
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.5580: real time      0.5625
  RMM-DIIS:  cpu time      1.3749: real time      1.3877
    ORTHCH:  cpu time      0.0531: real time      0.0535
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1257: real time      0.1273
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1888: real time      2.2102

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.8832733E-03  (-0.1283372E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9190791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5231
  1.3462  0.5171  0.0573  0.1718

  free energy =  -0.579894532558E+03  energy without entropy=  -0.579879966033E+03


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0700
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3393: real time      0.3425
  RMM-DIIS:  cpu time      1.3994: real time      1.4124
    ORTHCH:  cpu time      0.0512: real time      0.0516
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1250: real time      0.1263
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9944: real time      2.0141

 eigenvalue-minimisations  :   698
 total energy-change (2. order) :-0.1909908E-03  (-0.8514666E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9304905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  1.7331  0.8490  0.1987  0.0574  0.1151

  free energy =  -0.579894723549E+03  energy without entropy=  -0.579880708919E+03


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0092: real time      0.0094
    EDDIAG:  cpu time      0.3441: real time      0.3473
  RMM-DIIS:  cpu time      1.4341: real time      1.4493
    ORTHCH:  cpu time      0.0542: real time      0.0546
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1267: real time      0.1280
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0386: real time      2.0598

 eigenvalue-minimisations  :   719
 total energy-change (2. order) :-0.1344114E-03  (-0.7637682E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9168108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5986
  2.1255  0.9127  0.2442  0.1676  0.0574  0.0843

  free energy =  -0.579894857960E+03  energy without entropy=  -0.579879634462E+03


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0705
    SETDIJ:  cpu time      0.0092: real time      0.0093
    EDDIAG:  cpu time      0.3411: real time      0.3444
  RMM-DIIS:  cpu time      1.3683: real time      1.3811
    ORTHCH:  cpu time      0.0499: real time      0.0503
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1282: real time      0.1296
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.9648: real time      1.9884

 eigenvalue-minimisations  :   671
 total energy-change (2. order) : 0.2587694E-03  (-0.3752208E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9310745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  2.2687  0.8937  0.2825  0.2129  0.1418  0.0574  0.0805

  free energy =  -0.579894599191E+03  energy without entropy=  -0.579880455457E+03


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0705
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3404: real time      0.3436
  RMM-DIIS:  cpu time      1.2778: real time      1.2902
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1240: real time      0.1253
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.8807: real time      1.9029

 eigenvalue-minimisations  :   644
 total energy-change (2. order) : 0.1599692E-03  (-0.1557297E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9246417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5339
  2.3150  0.7925  0.4627  0.2610  0.1739  0.0574  0.1314  0.0775

  free energy =  -0.579894439222E+03  energy without entropy=  -0.579879785868E+03


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0740: real time      0.0769
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3419: real time      0.3453
  RMM-DIIS:  cpu time      1.2146: real time      1.2265
    ORTHCH:  cpu time      0.0509: real time      0.0513
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1258: real time      0.1272
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.8189: real time      1.8389

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.3225263E-04  (-0.7943058E-05)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9250932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  2.3722  0.8517  0.8517  0.2828  0.2029  0.0574  0.1516  0.1203  0.0770

  free energy =  -0.579894406969E+03  energy without entropy=  -0.579879926661E+03


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0678
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3453: real time      0.3484
  RMM-DIIS:  cpu time      0.9354: real time      0.9437
    ORTHCH:  cpu time      0.0621: real time      0.0625
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.1223: real time      0.1234
    MIXING:  cpu time      0.0112: real time      0.0113
    --------------------------------------------
      LOOP:  cpu time      1.5503: real time      1.5664

 eigenvalue-minimisations  :   414
 total energy-change (2. order) : 0.1649639E-04  (-0.4334729E-05)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9244274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5377
  2.3895  0.9256  0.9256  0.2737  0.2737  0.1874  0.0574  0.1501  0.1170  0.0769

  free energy =  -0.579894390473E+03  energy without entropy=  -0.579879817520E+03


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0676
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3381: real time      0.3412
  RMM-DIIS:  cpu time      0.7852: real time      0.7924
    ORTHCH:  cpu time      0.0633: real time      0.0637
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2607: real time      1.2752

 eigenvalue-minimisations  :   342
 total energy-change (2. order) : 0.2162204E-05  (-0.1187056E-05)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9244274 magnetization 

  free energy =  -0.579894388310E+03  energy without entropy=  -0.579879869806E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.491   7.639
    2        0.609   0.533   6.503   7.645
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.511   7.646
    5        0.610   0.533   6.502   7.644
    6        0.610   0.537   6.490   7.637
    7        0.604   0.539   6.498   7.641
    8        0.609   0.538   6.496   7.643
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.505   7.645
   11        0.606   0.538   6.497   7.641
   12        0.605   0.538   6.502   7.644
   13        0.604   0.540   6.495   7.639
   14        0.603   0.543   6.491   7.637
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.965
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.566   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.059
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.545   7.742
   51        0.626   0.548   6.555   7.730
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.735
   57        0.628   0.566   6.558   7.752
   58        0.598   0.546   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.773   6.639   8.032
   62        0.611   0.566   6.548   7.726
   63        0.630   0.563   6.568   7.761
   64        0.611   0.568   6.551   7.729
   65        1.226   2.604   0.000   3.830
   66        0.640   0.088   0.000   0.728
   67        0.631   0.083   0.000   0.714
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.027  45.907 419.495 508.429
 
    CHARGE:  cpu time      0.1231: real time      0.1243
    FORLOC:  cpu time      0.0156: real time      0.0157
    FORNL :  cpu time      0.5277: real time      0.5325
    STRESS:  cpu time      1.5789: real time      1.5926
    FORCOR:  cpu time      0.0660: real time      0.0666
    FORHAR:  cpu time      0.0275: real time      0.0277
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80187.67021 80220.87128************   -12.83505    -7.48561   -28.48559
  Hartree 87723.30608 87722.03164-86177.55520     0.44384    -4.74016   -12.47235
  E(xc)   -2445.57973 -2445.64663 -2436.41575     0.08184    -0.17387    -0.30111
  Local  ************************181499.11505     8.27572    10.75558    36.80300
  n-local   696.00211   695.74702   593.52557     0.40344     0.28398    -0.18871
  augment  2918.93711  2919.94131  2843.91480    -0.72886     0.24461     0.50710
  Kinetic  6152.05988  6139.74564  6061.32456     4.43337     1.50367     4.43660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.57269   -63.32548   -48.68058     0.07430     0.38821     0.29895
  in kB     -56.68381   -56.46339   -43.40544     0.06625     0.34614     0.26655
  external pressure =      -52.18 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89438831 eV

  energy  without entropy=     -579.87986981  energy(sigma->0) =     -579.88712906
 
 d Force = 0.9319693E-03[-0.560E-02, 0.747E-02]  d Energy = 0.9215265E-03 0.104E-04
 d Force =-0.5783935E+01[-0.580E+01,-0.577E+01]  d Ewald  =-0.5784316E+01 0.381E-03


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


    POTLOK:  cpu time      0.0703: real time      0.0708


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


 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: K-POINTS Generated By Q-Robot           

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      0.0433: real time      0.0517
    FEWALD:  cpu time      0.0023: real time      0.0023
    ORTHCH:  cpu time      0.1709: real time      0.1724
     LOOP+:  cpu time     26.3906: real time     27.4483


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0617: real time      0.0630
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.5116: real time      3.1804
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.1292: real time      0.1306
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      2.7183: real time      3.3899

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1646850E-02  (-0.1576363E-01)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9236863 magnetization 

  free energy =  -0.579896037322E+03  energy without entropy=  -0.579881556594E+03


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0717
    SETDIJ:  cpu time      0.0103: real time      0.0103
    EDDIAG:  cpu time      0.3362: real time      0.3394
  RMM-DIIS:  cpu time      1.3340: real time      1.3471
    ORTHCH:  cpu time      0.0518: real time      0.0521
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1238: real time      0.1252
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9257: real time      1.9485

 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.7483365E-04  (-0.2913433E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9177152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.5590

  free energy =  -0.579895962489E+03  energy without entropy=  -0.579881300181E+03


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0708
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.7286: real time      0.7334
  RMM-DIIS:  cpu time      1.3879: real time      1.4012
    ORTHCH:  cpu time      0.0479: real time      0.0482
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1257: real time      0.1270
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3674: real time      2.3917

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.1715934E-02  (-0.1833580E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9426434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5152
  0.9592  0.0713

  free energy =  -0.579897678423E+03  energy without entropy=  -0.579883669100E+03


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0698
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3707: real time      0.3741
  RMM-DIIS:  cpu time      1.4223: real time      1.4353
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1289: real time      0.1301
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0571: real time      2.0762

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.1012712E-02  (-0.1144079E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9164696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4499
  1.1342  0.1572  0.0582

  free energy =  -0.579896665711E+03  energy without entropy=  -0.579882217326E+03


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0705
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.5389: real time      0.5436
  RMM-DIIS:  cpu time      1.3590: real time      1.3714
    ORTHCH:  cpu time      0.0579: real time      0.0584
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1318: real time      0.1332
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1640: real time      2.1888

 eigenvalue-minimisations  :   679
 total energy-change (2. order) : 0.7072952E-03  (-0.6223894E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9259466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4476
  1.2101  0.4036  0.1198  0.0568

  free energy =  -0.579895958416E+03  energy without entropy=  -0.579881482250E+03


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3874: real time      0.3906
  RMM-DIIS:  cpu time      1.4264: real time      1.4393
    ORTHCH:  cpu time      0.0518: real time      0.0522
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1248: real time      0.1262
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0694: real time      2.0881

 eigenvalue-minimisations  :   703
 total energy-change (2. order) : 0.2950099E-04  (-0.4085475E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9204494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5446
  1.5302  0.8609  0.1716  0.0569  0.1034

  free energy =  -0.579895928915E+03  energy without entropy=  -0.579881260741E+03


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0702
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.3435: real time      0.3472
  RMM-DIIS:  cpu time      1.5183: real time      1.5341
    ORTHCH:  cpu time      0.0499: real time      0.0502
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1253: real time      0.1266
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1114: real time      2.1394

 eigenvalue-minimisations  :   746
 total energy-change (2. order) :-0.1092101E-03  (-0.4297582E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9307249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5725
  1.9971  0.9479  0.2106  0.0569  0.1291  0.0935

  free energy =  -0.579896038125E+03  energy without entropy=  -0.579882021156E+03


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3396: real time      0.3429
  RMM-DIIS:  cpu time      1.3809: real time      1.3934
    ORTHCH:  cpu time      0.0523: real time      0.0527
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1264: real time      0.1276
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9783: real time      1.9969

 eigenvalue-minimisations  :   683
 total energy-change (2. order) : 0.8033097E-04  (-0.2335263E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9190461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  2.2206  0.9287  0.2651  0.1776  0.0569  0.1109  0.0833

  free energy =  -0.579895957794E+03  energy without entropy=  -0.579881191657E+03


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0677
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.3361: real time      0.3394
  RMM-DIIS:  cpu time      1.2237: real time      1.2347
    ORTHCH:  cpu time      0.0482: real time      0.0486
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1285: real time      0.1303
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.8152: real time      1.8328

 eigenvalue-minimisations  :   606
 total energy-change (2. order) : 0.7847057E-04  (-0.1035165E-04)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9235020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5148
  2.2929  0.8672  0.3553  0.2204  0.1444  0.0569  0.1043  0.0772

  free energy =  -0.579895879323E+03  energy without entropy=  -0.579881494991E+03


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0685
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3468: real time      0.3498
  RMM-DIIS:  cpu time      1.1021: real time      1.1092
    ORTHCH:  cpu time      0.0519: real time      0.0523
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.1268: real time      0.1281
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.7070: real time      1.7201

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.3620051E-04  (-0.4745281E-05)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9232121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5302
  2.3800  0.7826  0.7826  0.2802  0.1839  0.0569  0.1300  0.1012  0.0745

  free energy =  -0.579895843123E+03  energy without entropy=  -0.579881248857E+03


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0753
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3359: real time      0.3391
  RMM-DIIS:  cpu time      0.8706: real time      0.8781
    ORTHCH:  cpu time      0.0490: real time      0.0494
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3362: real time      1.3512

 eigenvalue-minimisations  :   371
 total energy-change (2. order) : 0.9966425E-05  (-0.3090405E-05)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9232121 magnetization 

  free energy =  -0.579895833156E+03  energy without entropy=  -0.579881372270E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.491   7.639
    2        0.609   0.533   6.501   7.644
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.511   7.646
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.497   7.640
    8        0.609   0.538   6.497   7.643
    9        0.608   0.536   6.498   7.641
   10        0.606   0.533   6.506   7.645
   11        0.606   0.538   6.497   7.641
   12        0.604   0.538   6.502   7.645
   13        0.604   0.540   6.497   7.641
   14        0.603   0.543   6.492   7.638
   15        0.609   0.532   6.506   7.646
   16        0.609   0.538   6.497   7.645
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.565   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.569   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.970
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.971
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.565   7.970
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.600   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.058
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.555   7.730
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.739
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.559   7.753
   58        0.598   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.549   7.738
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.549   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.730
   65        1.226   2.596   0.000   3.822
   66        0.632   0.084   0.000   0.716
   67        0.627   0.081   0.000   0.709
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.015  45.892 419.498 508.405
 
    CHARGE:  cpu time      0.1250: real time      0.1264
    FORLOC:  cpu time      0.0152: real time      0.0153
    FORNL :  cpu time      0.5305: real time      0.5356
    STRESS:  cpu time      1.5817: real time      1.5959
    FORCOR:  cpu time      0.0783: real time      0.0789
    FORHAR:  cpu time      0.0277: real time      0.0278
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80185.58998 80217.02443************   -13.13059    -7.01844   -28.03258
  Hartree 87721.56186 87719.97201-86176.00938     0.28517    -4.57507   -12.39619
  E(xc)   -2445.53972 -2445.61220 -2436.35983     0.07922    -0.16908    -0.29961
  Local  ************************181495.05182     8.75568    10.17159    36.39326
  n-local   696.08839   695.86443   593.58608     0.38557     0.29468    -0.18816
  augment  2918.96845  2919.97883  2843.90514    -0.73298     0.23859     0.50503
  Kinetic  6151.83334  6139.77707  6060.88884     4.50725     1.34203     4.36932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.57574   -63.58112   -48.74379     0.14933     0.28431     0.35107
  in kB     -56.68653   -56.69133   -43.46180     0.13315     0.25350     0.31303
  external pressure =      -52.28 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89583316 eV

  energy  without entropy=     -579.88137227  energy(sigma->0) =     -579.88860271
 
 d Force = 0.1430235E-02[-0.465E-03, 0.333E-02]  d Energy = 0.1444846E-02-0.146E-04
 d Force = 0.3143851E+01[ 0.315E+01, 0.314E+01]  d Ewald  = 0.3143939E+01-0.871E-04


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


    POTLOK:  cpu time      0.0703: real time      0.0709


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


 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: K-POINTS Generated By Q-Robot           

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      0.0448: real time      0.0534
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.1701: real time      0.1715
     LOOP+:  cpu time     24.9697: real time     25.8783


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.0612: real time      0.0625
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time      2.4361: real time      3.0996
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1269: real time      0.1282
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      2.6374: real time      3.3036

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.1631800E-02  (-0.2989967E-01)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9230900 magnetization 

  free energy =  -0.579894211322E+03  energy without entropy=  -0.579879562107E+03


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0704
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3701: real time      0.3730
  RMM-DIIS:  cpu time      1.3193: real time      1.3309
    ORTHCH:  cpu time      0.0533: real time      0.0537
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1269: real time      0.1282
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9472: real time      1.9678

 eigenvalue-minimisations  :   659
 total energy-change (2. order) :-0.2280773E-03  (-0.2570141E-03)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9342288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863

  free energy =  -0.579894439400E+03  energy without entropy=  -0.579880253342E+03


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0661
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.4180: real time      0.4226
  RMM-DIIS:  cpu time      1.3673: real time      1.3797
    ORTHCH:  cpu time      0.0490: real time      0.0494
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1253: real time      0.1265
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0322: real time      2.0553

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.1429834E-02  (-0.1649938E-03)
 number of electron     519.9999685 magnetization 
 augmentation part      175.8947707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  1.2943  0.0829

  free energy =  -0.579895869233E+03  energy without entropy=  -0.579880520050E+03


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0695
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3374: real time      0.3403
  RMM-DIIS:  cpu time      1.4065: real time      1.4198
    ORTHCH:  cpu time      0.0499: real time      0.0503
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1242: real time      0.1252
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9953: real time      2.0169

 eigenvalue-minimisations  :   699
 total energy-change (2. order) :-0.2959502E-04  (-0.1311010E-03)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9276080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  1.6327  0.1498  0.0598

  free energy =  -0.579895898828E+03  energy without entropy=  -0.579881046904E+03


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0700
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.3743: real time      0.3776
  RMM-DIIS:  cpu time      1.3872: real time      1.4007
    ORTHCH:  cpu time      0.0496: real time      0.0500
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1256: real time      0.1271
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0117: real time      2.0371

 eigenvalue-minimisations  :   686
 total energy-change (2. order) : 0.1335421E-02  (-0.8303260E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9263635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  1.8018  0.3840  0.1268  0.0571

  free energy =  -0.579894563407E+03  energy without entropy=  -0.579880233934E+03


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0695
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3370: real time      0.3402
  RMM-DIIS:  cpu time      1.3577: real time      1.3695
    ORTHCH:  cpu time      0.0501: real time      0.0504
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1254: real time      0.1267
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9499: real time      1.9680

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.3517178E-04  (-0.4477008E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9204139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  2.0744  0.7390  0.0567  0.1602  0.1124

  free energy =  -0.579894528235E+03  energy without entropy=  -0.579879759583E+03


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0704
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3375: real time      0.3406
  RMM-DIIS:  cpu time      1.3894: real time      1.4026
    ORTHCH:  cpu time      0.0502: real time      0.0506
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1259: real time      0.1272
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9842: real time      2.0031

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.7730741E-04  (-0.3648725E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9247988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  2.3744  0.9700  0.2204  0.0566  0.1348  0.0978

  free energy =  -0.579894605543E+03  energy without entropy=  -0.579880244125E+03


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0675
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3365: real time      0.3395
  RMM-DIIS:  cpu time      1.2787: real time      1.2904
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1273: real time      0.1286
    MIXING:  cpu time      0.0027: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.8736: real time      1.8937

 eigenvalue-minimisations  :   644
 total energy-change (2. order) : 0.1047610E-03  (-0.1573571E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9261384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5922
  2.4362  0.9848  0.2678  0.1824  0.0566  0.1274  0.0899

  free energy =  -0.579894500782E+03  energy without entropy=  -0.579879727414E+03


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0673
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3378: real time      0.3408
  RMM-DIIS:  cpu time      1.0296: real time      1.0384
    ORTHCH:  cpu time      0.0486: real time      0.0490
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1233: real time      0.1244
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6322

 eigenvalue-minimisations  :   495
 total energy-change (2. order) : 0.6016685E-04  (-0.4639699E-05)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9253629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5690
  2.4679  0.9539  0.4479  0.2570  0.0566  0.1561  0.1245  0.0883

  free energy =  -0.579894440615E+03  energy without entropy=  -0.579879957180E+03


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0799
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3389: real time      0.3419
  RMM-DIIS:  cpu time      0.8307: real time      0.8377
    ORTHCH:  cpu time      0.0545: real time      0.0549
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1274: real time      0.1288
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.4422: real time      1.4549

 eigenvalue-minimisations  :   366
 total energy-change (2. order) : 0.1003136E-04  (-0.2218512E-05)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9240787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  2.4859  0.9065  0.9065  0.2671  0.2081  0.0566  0.1451  0.1236  0.0875

  free energy =  -0.579894430583E+03  energy without entropy=  -0.579879792958E+03


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0698
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3390: real time      0.3431
  RMM-DIIS:  cpu time      0.7849: real time      0.7917
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2618: real time      1.2741

 eigenvalue-minimisations  :   341
 total energy-change (2. order) : 0.2525230E-05  (-0.1132423E-05)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9240787 magnetization 

  free energy =  -0.579894428058E+03  energy without entropy=  -0.579879853761E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.491   7.639
    2        0.609   0.533   6.502   7.645
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.496   7.640
    8        0.609   0.538   6.497   7.643
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.497   7.641
   12        0.604   0.538   6.503   7.645
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.973
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.569   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.595   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.591   8.029
   47        0.648   0.816   6.598   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.731
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.544   7.740
   55        0.627   0.561   6.552   7.740
   56        0.629   0.562   6.545   7.737
   57        0.628   0.566   6.558   7.752
   58        0.597   0.546   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.548   7.726
   63        0.630   0.563   6.568   7.761
   64        0.611   0.568   6.551   7.730
   65        1.226   2.601   0.000   3.827
   66        0.632   0.084   0.000   0.716
   67        0.635   0.085   0.000   0.719
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.022  45.902 419.495 508.419
 
    CHARGE:  cpu time      0.1237: real time      0.1247
    FORLOC:  cpu time      0.0158: real time      0.0159
    FORNL :  cpu time      0.5297: real time      0.5345
    STRESS:  cpu time      1.5838: real time      1.5975
    FORCOR:  cpu time      0.0732: real time      0.0736
    FORHAR:  cpu time      0.0278: real time      0.0279
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80184.68503 80217.97437************   -11.66174    -7.61189   -29.06588
  Hartree 87720.75422 87719.56088-86175.08461     0.71164    -4.62103   -12.66888
  E(xc)   -2445.56517 -2445.63490 -2436.38399     0.08624    -0.17412    -0.30504
  Local  ************************181493.71152     7.11337    10.58966    37.51286
  n-local   696.03429   695.81112   593.50519     0.40107     0.33457    -0.19355
  augment  2918.94798  2919.96531  2843.90439    -0.73192     0.25106     0.50638
  Kinetic  6152.13318  6139.79765  6060.95626     4.17071     1.41000     4.60866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.57022   -63.38482   -48.76116     0.08938     0.17824     0.39454
  in kB     -56.68160   -56.51629   -43.47729     0.07969     0.15893     0.35179
  external pressure =      -52.23 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89442806 eV

  energy  without entropy=     -579.87985376  energy(sigma->0) =     -579.88714091
 
 d Force =-0.1365870E-02[-0.309E-02, 0.361E-03]  d Energy =-0.1405098E-02 0.392E-04
 d Force =-0.4812475E+00[-0.455E+00,-0.508E+00]  d Ewald  =-0.4815390E+00 0.292E-03


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


    POTLOK:  cpu time      0.0677: real time      0.0682


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


 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: K-POINTS Generated By Q-Robot           

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      0.0450: real time      0.0537
    FEWALD:  cpu time      0.0020: real time      0.0020
    ORTHCH:  cpu time      0.1763: real time      0.1780
     LOOP+:  cpu time     23.4658: real time     24.3582


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0623: real time      0.0635
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time      2.9188: real time      3.7660
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.1239: real time      0.1251
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      3.1185: real time      3.9683

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1342870E-02  (-0.1534749E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9258967 magnetization 

  free energy =  -0.579893087713E+03  energy without entropy=  -0.579878532263E+03


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0739
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.3394: real time      0.3425
  RMM-DIIS:  cpu time      1.3469: real time      1.3587
    ORTHCH:  cpu time      0.0505: real time      0.0508
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1247: real time      0.1258
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9469: real time      1.9641

 eigenvalue-minimisations  :   670
 total energy-change (2. order) :-0.4633960E-04  (-0.1916347E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9287096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5977
  0.5977

  free energy =  -0.579893134053E+03  energy without entropy=  -0.579878590389E+03


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0682
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.7834: real time      0.7881
  RMM-DIIS:  cpu time      1.3694: real time      1.3815
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1267: real time      0.1278
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.4125: real time      2.4347

 eigenvalue-minimisations  :   687
 total energy-change (2. order) :-0.1173178E-02  (-0.1271430E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9119541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5568
  1.0367  0.0768

  free energy =  -0.579894307230E+03  energy without entropy=  -0.579879672436E+03


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0763
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3385: real time      0.3415
  RMM-DIIS:  cpu time      1.4306: real time      1.4440
    ORTHCH:  cpu time      0.0500: real time      0.0504
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1263: real time      0.1275
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0296: real time      2.0511

 eigenvalue-minimisations  :   706
 total energy-change (2. order) : 0.5898334E-03  (-0.8693721E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9361627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5213
  1.3311  0.1742  0.0585

  free energy =  -0.579893717397E+03  energy without entropy=  -0.579879471326E+03


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0786
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.5362: real time      0.5401
  RMM-DIIS:  cpu time      1.3910: real time      1.4036
    ORTHCH:  cpu time      0.0524: real time      0.0529
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1255: real time      0.1267
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.1940: real time      2.2132

 eigenvalue-minimisations  :   687
 total energy-change (2. order) : 0.5524403E-03  (-0.5535507E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9228431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5057
  1.4817  0.3478  0.1364  0.0570

  free energy =  -0.579893164957E+03  energy without entropy=  -0.579878525969E+03


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0688
    SETDIJ:  cpu time      0.0083: real time      0.0083
    EDDIAG:  cpu time      0.3391: real time      0.3424
  RMM-DIIS:  cpu time      1.3962: real time      1.4080
    ORTHCH:  cpu time      0.0510: real time      0.0514
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1288: real time      0.1300
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9928: real time      2.0116

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.2470223E-04  (-0.3236828E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9276090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5568
  1.7546  0.6833  0.1773  0.0570  0.1118

  free energy =  -0.579893140255E+03  energy without entropy=  -0.579878840542E+03


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0711: real time      0.0766
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3463: real time      0.3491
  RMM-DIIS:  cpu time      1.4890: real time      1.5024
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1258: real time      0.1271
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0965: real time      2.1199

 eigenvalue-minimisations  :   725
 total energy-change (2. order) :-0.8129147E-04  (-0.2995142E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9203633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  2.1906  0.8831  0.2270  0.1363  0.0571  0.0887

  free energy =  -0.579893221546E+03  energy without entropy=  -0.579878341776E+03


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0712
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3386: real time      0.3415
  RMM-DIIS:  cpu time      1.3827: real time      1.3943
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1240: real time      0.1252
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9796: real time      1.9997

 eigenvalue-minimisations  :   671
 total energy-change (2. order) : 0.5938012E-04  (-0.1653286E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9292856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5722
  2.3779  0.9158  0.2560  0.1890  0.1272  0.0571  0.0825

  free energy =  -0.579893162166E+03  energy without entropy=  -0.579878861002E+03


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3456: real time      0.3494
  RMM-DIIS:  cpu time      1.1117: real time      1.1217
    ORTHCH:  cpu time      0.0617: real time      0.0621
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1261: real time      0.1274
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7236: real time      1.7403

 eigenvalue-minimisations  :   554
 total energy-change (2. order) : 0.6788621E-04  (-0.6690826E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9245768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5263
  2.4038  0.8854  0.2904  0.2393  0.1449  0.0571  0.1115  0.0777

  free energy =  -0.579893094280E+03  energy without entropy=  -0.579878415772E+03


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0691
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3426: real time      0.3458
  RMM-DIIS:  cpu time      0.9039: real time      0.9114
    ORTHCH:  cpu time      0.0509: real time      0.0513
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1244: real time      0.1255
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5017: real time      1.5147

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.2158104E-04  (-0.2720139E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9267815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  2.4335  0.7768  0.7768  0.2786  0.1885  0.1330  0.0571  0.0998  0.0750

  free energy =  -0.579893072699E+03  energy without entropy=  -0.579878601284E+03


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0707
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3371: real time      0.3404
  RMM-DIIS:  cpu time      0.7685: real time      0.7756
    ORTHCH:  cpu time      0.0543: real time      0.0547
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2343: real time      1.2508

 eigenvalue-minimisations  :   341
 total energy-change (2. order) : 0.5493370E-05  (-0.1610373E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9267815 magnetization 

  free energy =  -0.579893067205E+03  energy without entropy=  -0.579878500498E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.640
    2        0.609   0.533   6.502   7.644
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.645
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.495   7.638
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.500   7.643
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.499   7.643
   12        0.605   0.538   6.503   7.645
   13        0.604   0.540   6.496   7.639
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.504   7.645
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.974
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.561   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.059
   35        0.645   0.809   6.600   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.543   7.740
   51        0.626   0.548   6.556   7.730
   52        0.620   0.557   6.564   7.741
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.542   7.739
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.545   7.737
   57        0.628   0.566   6.558   7.752
   58        0.598   0.545   6.553   7.696
   59        0.622   0.562   6.559   7.743
   60        0.622   0.567   6.549   7.738
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.548   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.550   7.729
   65        1.227   2.606   0.000   3.833
   66        0.632   0.084   0.000   0.716
   67        0.643   0.088   0.000   0.732
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.032  45.910 419.495 508.437
 
    CHARGE:  cpu time      0.1250: real time      0.1263
    FORLOC:  cpu time      0.0163: real time      0.0164
    FORNL :  cpu time      0.5275: real time      0.5328
    STRESS:  cpu time      1.5848: real time      1.6014
    FORCOR:  cpu time      0.0653: real time      0.0658
    FORHAR:  cpu time      0.0275: real time      0.0277
    MIXING:  cpu time      0.0029: real time      0.0029
    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   80185.30696 80217.34146************   -12.64285    -7.84141   -28.23785
  Hartree 87721.42807 87719.73096-86175.08927     0.48899    -4.56924   -12.50922
  E(xc)   -2445.59125 -2445.66619 -2436.42543     0.08348    -0.17295    -0.30303
  Local  ************************181493.03697     8.08034    10.59855    36.72614
  n-local   695.96710   695.70749   593.45206     0.40449     0.34469    -0.19975
  augment  2918.93257  2919.93072  2843.92467    -0.73283     0.25437     0.51061
  Kinetic  6152.19348  6140.13824  6061.08690     4.35556     1.37679     4.46084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.49948   -63.21356   -48.69029     0.03718    -0.00920     0.44775
  in kB     -56.61853   -56.36360   -43.41410     0.03315    -0.00820     0.39923
  external pressure =      -52.13 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89306721 eV

  energy  without entropy=     -579.87850050  energy(sigma->0) =     -579.88578385
 
 d Force =-0.1349637E-02[-0.297E-02, 0.272E-03]  d Energy =-0.1360853E-02 0.112E-04
 d Force =-0.6825940E+00[-0.674E+00,-0.691E+00]  d Ewald  =-0.6827399E+00 0.146E-03


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


    POTLOK:  cpu time      0.0725: real time      0.0731


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


 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: K-POINTS Generated By Q-Robot           

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      0.0452: real time      0.0572
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.1692: real time      0.1707
     LOOP+:  cpu time     24.9393: real time     26.0189


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.0635: real time      0.0648
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time      2.7443: real time      3.6429
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1269: real time      0.1283
    MIXING:  cpu time      0.0043: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      2.9485: real time      3.8499

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.5482504E-03  (-0.3407579E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9223609 magnetization 

  free energy =  -0.579893620949E+03  energy without entropy=  -0.579879091261E+03


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0769
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3403: real time      0.3434
  RMM-DIIS:  cpu time      1.3792: real time      1.3933
    ORTHCH:  cpu time      0.0502: real time      0.0507
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1245: real time      0.1258
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9847: real time      2.0047

 eigenvalue-minimisations  :   690
 total energy-change (2. order) : 0.9333530E-03  (-0.1126251E-02)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9118215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913

  free energy =  -0.579892687596E+03  energy without entropy=  -0.579877995335E+03


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0692
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.3380: real time      0.3413
  RMM-DIIS:  cpu time      1.3938: real time      1.4070
    ORTHCH:  cpu time      0.0502: real time      0.0506
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1267: real time      0.1280
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9854: real time      2.0076

 eigenvalue-minimisations  :   697
 total energy-change (2. order) :-0.8492569E-02  (-0.7337232E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9633469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4818
  0.9006  0.0631

  free energy =  -0.579901180165E+03  energy without entropy=  -0.579887511196E+03


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0697
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.3347: real time      0.3377
  RMM-DIIS:  cpu time      1.6179: real time      1.6314
    ORTHCH:  cpu time      0.0521: real time      0.0525
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1244: real time      0.1257
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.2097: real time      2.2292

 eigenvalue-minimisations  :   682
 total energy-change (2. order) : 0.7384946E-02  (-0.3622991E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9096583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  1.0058  0.2255  0.0571

  free energy =  -0.579893795219E+03  energy without entropy=  -0.579879058442E+03


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0701
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3377: real time      0.3408
  RMM-DIIS:  cpu time      1.3581: real time      1.3716
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1253: real time      0.1266
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9606: real time      1.9800

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.1547535E-02  (-0.1769468E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9282501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4785
  1.0858  0.6070  0.0567  0.1644

  free energy =  -0.579892247684E+03  energy without entropy=  -0.579877781799E+03


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0700
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.6025: real time      0.6067
  RMM-DIIS:  cpu time      1.3950: real time      1.4077
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1233: real time      0.1245
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2568: real time      2.2784

 eigenvalue-minimisations  :   697
 total energy-change (2. order) :-0.1366899E-03  (-0.1302988E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9154909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5834
  1.6061  0.9144  0.0568  0.2048  0.1348

  free energy =  -0.579892384374E+03  energy without entropy=  -0.579877577137E+03


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0800
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3377: real time      0.3409
  RMM-DIIS:  cpu time      1.4710: real time      1.4842
    ORTHCH:  cpu time      0.0489: real time      0.0493
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1233: real time      0.1247
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0717: real time      2.0909

 eigenvalue-minimisations  :   723
 total energy-change (2. order) :-0.3497053E-03  (-0.1193005E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9335987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  2.0631  0.9092  0.2544  0.1591  0.0568  0.0956

  free energy =  -0.579892734079E+03  energy without entropy=  -0.579879213730E+03


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3338: real time      0.3368
  RMM-DIIS:  cpu time      1.3719: real time      1.3841
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1360: real time      0.1373
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.9753: real time      1.9930

 eigenvalue-minimisations  :   674
 total energy-change (2. order) : 0.3834772E-03  (-0.5973724E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9162842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5499
  2.2053  0.8694  0.2868  0.2068  0.0568  0.1385  0.0859

  free energy =  -0.579892350602E+03  energy without entropy=  -0.579877435480E+03


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0091: real time      0.0091
    EDDIAG:  cpu time      0.3458: real time      0.3490
  RMM-DIIS:  cpu time      1.3159: real time      1.3279
    ORTHCH:  cpu time      0.0511: real time      0.0516
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1230: real time      0.1243
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9157: real time      1.9337

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.2079357E-03  (-0.2657051E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9223956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5296
  2.2712  0.6396  0.6396  0.2594  0.1642  0.0568  0.1274  0.0785

  free energy =  -0.579892142667E+03  energy without entropy=  -0.579877816209E+03


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0758
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3445: real time      0.3477
  RMM-DIIS:  cpu time      1.3792: real time      1.3915
    ORTHCH:  cpu time      0.0478: real time      0.0481
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1250: real time      0.1262
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.9805: real time      2.0014

 eigenvalue-minimisations  :   683
 total energy-change (2. order) : 0.6144937E-04  (-0.1706019E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9222593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5385
  2.3380  0.8209  0.8209  0.2772  0.1911  0.0568  0.1485  0.1166  0.0766

  free energy =  -0.579892081217E+03  energy without entropy=  -0.579877411065E+03


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0770
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.4101: real time      0.4133
  RMM-DIIS:  cpu time      1.3828: real time      1.3951
    ORTHCH:  cpu time      0.0482: real time      0.0485
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1247: real time      0.1258
    MIXING:  cpu time      0.0030: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.0539: real time      2.0718

 eigenvalue-minimisations  :   572
 total energy-change (2. order) : 0.3917580E-04  (-0.9078207E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9250138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5132
  2.3457  0.8778  0.8778  0.2689  0.2238  0.0568  0.1570  0.1447  0.1035  0.0756

  free energy =  -0.579892042041E+03  energy without entropy=  -0.579877586040E+03


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0824
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.4270: real time      0.4302
  RMM-DIIS:  cpu time      0.9084: real time      0.9158
    ORTHCH:  cpu time      0.0544: real time      0.0548
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.1239: real time      0.1250
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.6052: real time      1.6209

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1676453E-04  (-0.2718237E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9217834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5056
  2.3530  0.9177  0.9177  0.3708  0.3064  0.1914  0.1560  0.0568  0.1235  0.0929
  0.0748

  free energy =  -0.579892025277E+03  energy without entropy=  -0.579877408358E+03


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0697
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3454: real time      0.3484
  RMM-DIIS:  cpu time      0.7856: real time      0.7921
    ORTHCH:  cpu time      0.0535: real time      0.0538
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2621: real time      1.2730

 eigenvalue-minimisations  :   340
 total energy-change (2. order) : 0.4771835E-05  (-0.1141740E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9217834 magnetization 

  free energy =  -0.579892020505E+03  energy without entropy=  -0.579877480543E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.640
    2        0.609   0.533   6.503   7.646
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.645
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.497   7.640
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.506   7.645
   11        0.606   0.538   6.497   7.641
   12        0.604   0.538   6.502   7.645
   13        0.604   0.540   6.495   7.639
   14        0.603   0.543   6.491   7.637
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.643
   17        0.631   0.773   6.570   7.974
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.562   7.968
   32        0.631   0.774   6.565   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.545   7.741
   51        0.626   0.548   6.555   7.730
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.544   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.558   7.752
   58        0.597   0.546   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.549   7.726
   63        0.630   0.563   6.568   7.760
   64        0.611   0.568   6.551   7.729
   65        1.225   2.592   0.000   3.817
   66        0.631   0.084   0.000   0.715
   67        0.619   0.078   0.000   0.697
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.005  45.886 419.496 508.387
 
    CHARGE:  cpu time      0.1247: real time      0.1260
    FORLOC:  cpu time      0.0164: real time      0.0164
    FORNL :  cpu time      0.5333: real time      0.5383
    STRESS:  cpu time      1.5923: real time      1.6056
    FORCOR:  cpu time      0.0654: real time      0.0670
    FORHAR:  cpu time      0.0269: real time      0.0271
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80184.95584 80217.65260************   -12.17428    -6.80315   -28.83175
  Hartree 87721.27212 87720.16495-86176.36881     0.49353    -4.61310   -12.53877
  E(xc)   -2445.51122 -2445.57791 -2436.32767     0.08117    -0.17161    -0.30309
  Local  ************************181495.92896     7.81891    10.13231    37.12999
  n-local   696.15274   695.97529   593.65951     0.38435     0.28582    -0.18625
  augment  2918.95839  2919.97768  2843.90180    -0.72598     0.24113     0.50790
  Kinetic  6151.78553  6139.38186  6060.82264     4.37339     1.38186     4.52402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.61053   -63.78081   -48.83994     0.25110     0.45327     0.30205
  in kB     -56.71755   -56.86937   -43.54753     0.22389     0.40415     0.26932
  external pressure =      -52.38 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89202051 eV

  energy  without entropy=     -579.87748054  energy(sigma->0) =     -579.88475052
 
 d Force =-0.8458696E-03[-0.129E-01, 0.113E-01]  d Energy =-0.1046700E-02 0.201E-03
 d Force = 0.1820171E+01[ 0.179E+01, 0.185E+01]  d Ewald  = 0.1820157E+01 0.144E-04


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


    POTLOK:  cpu time      0.0794: real time      0.0802


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


 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: K-POINTS Generated By Q-Robot           

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      0.0450: real time      0.0530
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.1702: real time      0.1717
     LOOP+:  cpu time     28.9375: real time     30.1002


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0640: real time      0.0654
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time      2.4479: real time      3.1155
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1248: real time      0.1260
    MIXING:  cpu time      0.0060: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      2.6517: real time      3.3219

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1352373E-02  (-0.1477352E-01)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9224342 magnetization 

  free energy =  -0.579893377650E+03  energy without entropy=  -0.579878797173E+03


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0691
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.5208: real time      0.5245
  RMM-DIIS:  cpu time      1.3098: real time      1.3220
    ORTHCH:  cpu time      0.0496: real time      0.0499
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1269: real time      0.1280
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0862: real time      2.1047

 eigenvalue-minimisations  :   654
 total energy-change (2. order) :-0.1043807E-03  (-0.8093037E-04)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9213539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6770
  0.6770

  free energy =  -0.579893482031E+03  energy without entropy=  -0.579878834974E+03


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0779
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.4262: real time      0.4295
  RMM-DIIS:  cpu time      1.3546: real time      1.3668
    ORTHCH:  cpu time      0.0470: real time      0.0474
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1267: real time      0.1279
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0386: real time      2.0611

 eigenvalue-minimisations  :   679
 total energy-change (2. order) :-0.3481789E-03  (-0.6246125E-04)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9310977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8428
  1.5684  0.1173

  free energy =  -0.579893830210E+03  energy without entropy=  -0.579879706148E+03


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0696
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.3430: real time      0.3460
  RMM-DIIS:  cpu time      1.3696: real time      1.3816
    ORTHCH:  cpu time      0.0493: real time      0.0497
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1231: real time      0.1244
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9657: real time      1.9834

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2688531E-03  (-0.4380163E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9106586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  1.8058  0.1470  0.0698

  free energy =  -0.579894099063E+03  energy without entropy=  -0.579879222079E+03


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3847: real time      0.3880
  RMM-DIIS:  cpu time      1.3628: real time      1.3766
    ORTHCH:  cpu time      0.0579: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1256: real time      0.1269
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.0094: real time      2.0294

 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.5088043E-03  (-0.2475858E-04)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9250906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  2.0050  0.3371  0.1298  0.0572

  free energy =  -0.579893590258E+03  energy without entropy=  -0.579878975837E+03


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0801
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.3381: real time      0.3413
  RMM-DIIS:  cpu time      1.3804: real time      1.3928
    ORTHCH:  cpu time      0.0516: real time      0.0520
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1225: real time      0.1236
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9840: real time      2.0021

 eigenvalue-minimisations  :   678
 total energy-change (2. order) : 0.7687287E-04  (-0.1728355E-04)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9210978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  2.2636  0.6984  0.1771  0.1234  0.0564

  free energy =  -0.579893513386E+03  energy without entropy=  -0.579879013988E+03


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0713
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3489: real time      0.3517
  RMM-DIIS:  cpu time      1.3704: real time      1.3825
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1282: real time      0.1292
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9841: real time      2.0033

 eigenvalue-minimisations  :   675
 total energy-change (2. order) :-0.8453026E-05  (-0.1157512E-04)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9228480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  2.4516  0.9110  0.2325  0.0564  0.1176  0.1454

  free energy =  -0.579893521839E+03  energy without entropy=  -0.579878937180E+03


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0693
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3438: real time      0.3468
  RMM-DIIS:  cpu time      1.0515: real time      1.0615
    ORTHCH:  cpu time      0.0577: real time      0.0586
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1227: real time      0.1239
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6557: real time      1.6717

 eigenvalue-minimisations  :   495
 total energy-change (2. order) : 0.1764305E-04  (-0.4489321E-05)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9228593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6008
  2.5056  0.9570  0.2761  0.1794  0.0563  0.1266  0.1048

  free energy =  -0.579893504196E+03  energy without entropy=  -0.579878945181E+03


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0702
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.3410: real time      0.3440
  RMM-DIIS:  cpu time      0.7766: real time      0.7834
    ORTHCH:  cpu time      0.0532: real time      0.0536
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1269: real time      0.1282
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.3789: real time      1.3916

 eigenvalue-minimisations  :   337
 total energy-change (2. order) : 0.1527896E-04  (-0.1527054E-05)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9228680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  2.5157  0.9491  0.2944  0.2662  0.0564  0.1502  0.1250  0.0961

  free energy =  -0.579893488917E+03  energy without entropy=  -0.579878888785E+03


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0697
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3463: real time      0.3494
  RMM-DIIS:  cpu time      0.7663: real time      0.7733
    ORTHCH:  cpu time      0.0505: real time      0.0509
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2374: real time      1.2522

 eigenvalue-minimisations  :   329
 total energy-change (2. order) : 0.3852503E-05  (-0.5752753E-06)
 number of electron     519.9999682 magnetization 
 augmentation part      175.9228680 magnetization 

  free energy =  -0.579893485064E+03  energy without entropy=  -0.579878926662E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.639
    2        0.609   0.533   6.502   7.644
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.645
    5        0.610   0.533   6.502   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.496   7.639
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.497   7.642
   12        0.605   0.538   6.503   7.645
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.562   7.968
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.730
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.739
   55        0.627   0.561   6.552   7.740
   56        0.629   0.562   6.545   7.737
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.549   7.738
   61        0.620   0.772   6.639   8.031
   62        0.611   0.566   6.549   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.729
   65        1.226   2.593   0.000   3.818
   66        0.632   0.084   0.000   0.716
   67        0.622   0.079   0.000   0.702
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.009  45.888 419.495 508.393
 
    CHARGE:  cpu time      0.1234: real time      0.1245
    FORLOC:  cpu time      0.0154: real time      0.0155
    FORNL :  cpu time      0.5323: real time      0.5373
    STRESS:  cpu time      1.5855: real time      1.6008
    FORCOR:  cpu time      0.0771: real time      0.0777
    FORHAR:  cpu time      0.0269: real time      0.0270
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80182.74593 80214.09991************   -12.11336    -7.32990   -28.52253
  Hartree 87719.06829 87717.56104-86173.61681     0.50796    -4.71259   -12.48689
  E(xc)   -2445.52166 -2445.59374 -2436.33902     0.08426    -0.17554    -0.30180
  Local  ************************181489.61038     7.74579    10.59746    36.85840
  n-local   696.14017   695.93978   593.62424     0.38100     0.28822    -0.17641
  augment  2918.94708  2919.95724  2843.90653    -0.73660     0.24956     0.50459
  Kinetic  6151.83664  6139.75946  6060.56077     4.30041     1.49093     4.45406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.55721   -63.68362   -48.94411     0.16945     0.40814     0.32943
  in kB     -56.67001   -56.78271   -43.64041     0.15109     0.36391     0.29373
  external pressure =      -52.36 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89348506 eV

  energy  without entropy=     -579.87892666  energy(sigma->0) =     -579.88620586
 
 d Force = 0.1464858E-02[ 0.342E-03, 0.259E-02]  d Energy = 0.1464559E-02 0.299E-06
 d Force = 0.1996493E+01[ 0.201E+01, 0.199E+01]  d Ewald  = 0.1996432E+01 0.612E-04


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


    POTLOK:  cpu time      0.0691: real time      0.0697


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


 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: K-POINTS Generated By Q-Robot           

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      0.0431: real time      0.0505
    FEWALD:  cpu time      0.0021: real time      0.0021
    ORTHCH:  cpu time      0.1686: real time      0.1700
     LOOP+:  cpu time     21.7085: real time     22.5730


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0626: real time      0.0640
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time      2.4413: real time      3.1178
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1345: real time      0.1358
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      2.6512: real time      3.3304

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1205720E-02  (-0.3271152E-01)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9250938 magnetization 

  free energy =  -0.579894694637E+03  energy without entropy=  -0.579880099687E+03


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0701
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3509: real time      0.3542
  RMM-DIIS:  cpu time      1.3536: real time      1.3671
    ORTHCH:  cpu time      0.0553: real time      0.0558
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1265: real time      0.1277
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9668: real time      1.9862

 eigenvalue-minimisations  :   667
 total energy-change (2. order) : 0.2602066E-03  (-0.5449852E-03)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9366773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5227
  0.5227

  free energy =  -0.579894434430E+03  energy without entropy=  -0.579880206925E+03


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0676
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.4586: real time      0.4622
  RMM-DIIS:  cpu time      1.5678: real time      1.5807
    ORTHCH:  cpu time      0.0645: real time      0.0649
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1261: real time      0.1272
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2940: real time      2.3146

 eigenvalue-minimisations  :   692
 total energy-change (2. order) :-0.4137857E-02  (-0.3805539E-03)
 number of electron     519.9999686 magnetization 
 augmentation part      175.8899142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5252
  0.9837  0.0666

  free energy =  -0.579898572287E+03  energy without entropy=  -0.579883496920E+03


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0751
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3440: real time      0.3475
  RMM-DIIS:  cpu time      1.4209: real time      1.4341
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1281: real time      0.1293
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0349: real time      2.0546

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.3185462E-02  (-0.2636702E-03)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9304089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4847
  1.1864  0.2094  0.0583

  free energy =  -0.579895386825E+03  energy without entropy=  -0.579880786658E+03


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0721
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.4054: real time      0.4088
  RMM-DIIS:  cpu time      1.3654: real time      1.3792
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1275: real time      0.1289
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0351: real time      2.0561

 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.1140284E-02  (-0.1322757E-03)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9282261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4876
  1.3038  0.4441  0.0575  0.1451

  free energy =  -0.579894246540E+03  energy without entropy=  -0.579880079784E+03


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0690
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3399: real time      0.3430
  RMM-DIIS:  cpu time      1.6033: real time      1.6126
    ORTHCH:  cpu time      0.0502: real time      0.0506
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1242: real time      0.1254
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.1928: real time      2.2121

 eigenvalue-minimisations  :   686
 total energy-change (2. order) : 0.6251663E-05  (-0.9184111E-04)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9180511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  1.6691  0.7880  0.2053  0.0574  0.1142

  free energy =  -0.579894240289E+03  energy without entropy=  -0.579879403335E+03


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0695
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3398: real time      0.3439
  RMM-DIIS:  cpu time      1.6191: real time      1.6310
    ORTHCH:  cpu time      0.0498: real time      0.0502
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1256: real time      0.1268
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.2146: real time      2.2331

 eigenvalue-minimisations  :   725
 total energy-change (2. order) :-0.1738722E-03  (-0.8137389E-04)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9260464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  2.1395  0.9002  0.2488  0.0574  0.1559  0.1007

  free energy =  -0.579894414161E+03  energy without entropy=  -0.579880147282E+03


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0690
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3368: real time      0.3399
  RMM-DIIS:  cpu time      1.3610: real time      1.3745
    ORTHCH:  cpu time      0.0487: real time      0.0490
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1264: real time      0.1275
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9501: real time      1.9720

 eigenvalue-minimisations  :   674
 total energy-change (2. order) : 0.2108202E-03  (-0.4356827E-04)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9270052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5576
  2.2512  0.8800  0.2797  0.2090  0.0574  0.1348  0.0912

  free energy =  -0.579894203341E+03  energy without entropy=  -0.579879479894E+03


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0773
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3381: real time      0.3413
  RMM-DIIS:  cpu time      1.2606: real time      1.2726
    ORTHCH:  cpu time      0.0528: real time      0.0532
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1308: real time      0.1320
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8670: real time      1.8885

 eigenvalue-minimisations  :   629
 total energy-change (2. order) : 0.1519296E-03  (-0.1360316E-04)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9270231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5301
  2.3067  0.8063  0.4093  0.2798  0.0574  0.1683  0.1247  0.0885

  free energy =  -0.579894051411E+03  energy without entropy=  -0.579879700079E+03


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0698
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.3518: real time      0.3548
  RMM-DIIS:  cpu time      1.2079: real time      1.2187
    ORTHCH:  cpu time      0.0499: real time      0.0502
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1257: real time      0.1270
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8329

 eigenvalue-minimisations  :   582
 total energy-change (2. order) : 0.1856455E-04  (-0.8141467E-05)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9233150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  2.3490  0.7987  0.7987  0.2767  0.1891  0.0574  0.1360  0.1083  0.0841

  free energy =  -0.579894032847E+03  energy without entropy=  -0.579879346479E+03


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3381: real time      0.3411
  RMM-DIIS:  cpu time      0.9857: real time      0.9951
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1261: real time      0.1275
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5864: real time      1.6016

 eigenvalue-minimisations  :   445
 total energy-change (2. order) : 0.1151014E-04  (-0.4738121E-05)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9260899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5183
  2.3720  0.8888  0.8888  0.2662  0.2314  0.1697  0.0574  0.1313  0.0972  0.0801

  free energy =  -0.579894021337E+03  energy without entropy=  -0.579879557481E+03


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0688
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.3423: real time      0.3455
  RMM-DIIS:  cpu time      0.8029: real time      0.8098
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1258: real time      0.1271
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.4115: real time      1.4266

 eigenvalue-minimisations  :   350
 total energy-change (2. order) : 0.1083528E-04  (-0.1725665E-05)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9240484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5124
  2.3885  0.9639  0.9639  0.3141  0.3141  0.1909  0.1502  0.0574  0.1221  0.0935
  0.0781

  free energy =  -0.579894010501E+03  energy without entropy=  -0.579879431652E+03


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3378: real time      0.3409
  RMM-DIIS:  cpu time      0.7884: real time      0.7953
    ORTHCH:  cpu time      0.0523: real time      0.0527
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2547: real time      1.2661

 eigenvalue-minimisations  :   338
 total energy-change (2. order) : 0.3009678E-05  (-0.8263787E-06)
 number of electron     519.9999686 magnetization 
 augmentation part      175.9240484 magnetization 

  free energy =  -0.579894007492E+03  energy without entropy=  -0.579879487576E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.491   7.639
    2        0.609   0.533   6.502   7.645
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.490   7.637
    7        0.604   0.539   6.497   7.641
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.506   7.645
   11        0.606   0.538   6.497   7.642
   12        0.605   0.538   6.502   7.644
   13        0.604   0.540   6.496   7.639
   14        0.603   0.543   6.491   7.637
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.965
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.971
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.059
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.806   6.594   8.044
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.555   7.730
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.735
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.553   7.695
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.772   6.640   8.032
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.568   7.761
   64        0.611   0.568   6.551   7.729
   65        1.226   2.605   0.000   3.831
   66        0.632   0.084   0.000   0.715
   67        0.640   0.087   0.000   0.727
   68        0.443   0.027   0.000   0.470
--------------------------------------------------
tot         43.028  45.908 419.496 508.431
 
    CHARGE:  cpu time      0.1241: real time      0.1254
    FORLOC:  cpu time      0.0160: real time      0.0161
    FORNL :  cpu time      0.5359: real time      0.5415
    STRESS:  cpu time      1.6003: real time      1.6163
    FORCOR:  cpu time      0.0745: real time      0.0749
    FORHAR:  cpu time      0.0279: real time      0.0281
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80187.52312 80220.94895************   -12.70704    -7.28905   -28.56761
  Hartree 87723.73180 87722.48108-86177.97338     0.46535    -4.47507   -12.55947
  E(xc)   -2445.58000 -2445.64789 -2436.41902     0.08025    -0.16741    -0.30313
  Local  ************************181499.46625     8.16155    10.14540    37.02108
  n-local   695.99074   695.74431   593.51434     0.40844     0.33590    -0.21032
  augment  2918.93681  2919.94389  2843.92612    -0.72328     0.24131     0.50958
  Kinetic  6152.09390  6139.72543  6061.35552     4.41388     1.25571     4.52516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.58760   -63.30252   -48.63608     0.09915     0.04678     0.41530
  in kB     -56.69710   -56.44291   -43.36576     0.08841     0.04171     0.37030
  external pressure =      -52.17 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89400749 eV

  energy  without entropy=     -579.87948758  energy(sigma->0) =     -579.88674753
 
 d Force = 0.4914538E-03[-0.677E-02, 0.775E-02]  d Energy = 0.5224275E-03-0.310E-04
 d Force =-0.5810190E+01[-0.583E+01,-0.579E+01]  d Ewald  =-0.5810533E+01 0.343E-03


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


    POTLOK:  cpu time      0.0703: real time      0.0709


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


 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: K-POINTS Generated By Q-Robot           

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      0.0444: real time      0.0524
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.1705: real time      0.1720
     LOOP+:  cpu time     28.0112: real time     28.9528


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0616: real time      0.0630
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.5388: real time      3.1217
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1250: real time      0.1263
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.7422: real time      3.3279

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.3009104E-02  (-0.1461094E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9222807 magnetization 

  free energy =  -0.579897019605E+03  energy without entropy=  -0.579882584086E+03


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0699
    SETDIJ:  cpu time      0.0095: real time      0.0095
    EDDIAG:  cpu time      0.3380: real time      0.3415
  RMM-DIIS:  cpu time      1.4357: real time      1.4420
    ORTHCH:  cpu time      0.0521: real time      0.0524
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1269: real time      0.1281
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0341: real time      2.0464

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.2340241E-03  (-0.2399730E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9195835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4351
  0.4351

  free energy =  -0.579897253629E+03  energy without entropy=  -0.579882800500E+03


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0669
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.6514: real time      0.6557
  RMM-DIIS:  cpu time      1.4707: real time      1.4788
    ORTHCH:  cpu time      0.0532: real time      0.0536
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1263: real time      0.1276
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3791: real time      2.3941

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.3332303E-03  (-0.1041931E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9353334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3967
  0.6942  0.0992

  free energy =  -0.579897586859E+03  energy without entropy=  -0.579883248332E+03


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0839
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3431: real time      0.3461
  RMM-DIIS:  cpu time      1.4023: real time      1.4154
    ORTHCH:  cpu time      0.0686: real time      0.0691
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1389: real time      0.1400
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0474: real time      2.0661

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.2422744E-03  (-0.6456423E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9165447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5002
  1.2357  0.2048  0.0600

  free energy =  -0.579897344585E+03  energy without entropy=  -0.579882758814E+03


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.5138: real time      0.5180
  RMM-DIIS:  cpu time      1.4691: real time      1.4839
    ORTHCH:  cpu time      0.0492: real time      0.0496
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1260: real time      0.1272
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2358: real time      2.2574

 eigenvalue-minimisations  :   726
 total energy-change (2. order) : 0.1409967E-03  (-0.7302553E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9249071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5248
  1.6238  0.2748  0.1433  0.0573

  free energy =  -0.579897203588E+03  energy without entropy=  -0.579882773172E+03


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3408: real time      0.3440
  RMM-DIIS:  cpu time      1.3992: real time      1.4122
    ORTHCH:  cpu time      0.0506: real time      0.0510
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1243: real time      0.1253
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9941: real time      2.0129

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.1798245E-03  (-0.4445437E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9213146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5028
  1.7940  0.3391  0.2132  0.0572  0.1107

  free energy =  -0.579897023764E+03  energy without entropy=  -0.579882361561E+03


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0700
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3402: real time      0.3434
  RMM-DIIS:  cpu time      1.3491: real time      1.3617
    ORTHCH:  cpu time      0.0503: real time      0.0507
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1323: real time      0.1339
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9526: real time      1.9714

 eigenvalue-minimisations  :   671
 total energy-change (2. order) : 0.5325551E-04  (-0.2153594E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9288591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5336
  2.0402  0.5927  0.2722  0.1488  0.0572  0.0904

  free energy =  -0.579896970508E+03  energy without entropy=  -0.579882828206E+03


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0695
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3362: real time      0.3394
  RMM-DIIS:  cpu time      1.4080: real time      1.4216
    ORTHCH:  cpu time      0.0496: real time      0.0500
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1278: real time      0.1291
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0019: real time      2.0212

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.1771709E-04  (-0.1719530E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9200053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5598
  2.3577  0.8339  0.2859  0.1776  0.1245  0.0572  0.0819

  free energy =  -0.579896988226E+03  energy without entropy=  -0.579882236802E+03


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0678
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3419: real time      0.3453
  RMM-DIIS:  cpu time      1.1803: real time      1.1911
    ORTHCH:  cpu time      0.0477: real time      0.0481
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1258: real time      0.1271
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.7704: real time      1.7911

 eigenvalue-minimisations  :   583
 total energy-change (2. order) : 0.5436756E-04  (-0.7394304E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9247299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5239
  2.4170  0.8698  0.2874  0.2155  0.1590  0.0572  0.1089  0.0766

  free energy =  -0.579896933858E+03  energy without entropy=  -0.579882601973E+03


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0697
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3368: real time      0.3402
  RMM-DIIS:  cpu time      0.9004: real time      0.9083
    ORTHCH:  cpu time      0.0479: real time      0.0482
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1264: real time      0.1279
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4884: real time      1.5061

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.3318492E-04  (-0.2599272E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9227206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5071
  2.4311  0.8799  0.3923  0.3020  0.1875  0.1369  0.0572  0.1020  0.0748

  free energy =  -0.579896900673E+03  energy without entropy=  -0.579882348550E+03


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0776
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3378: real time      0.3411
  RMM-DIIS:  cpu time      0.7838: real time      0.7910
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2671: real time      1.2793

 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.7828108E-05  (-0.1341719E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9227206 magnetization 

  free energy =  -0.579896892845E+03  energy without entropy=  -0.579882446369E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.640
    2        0.609   0.533   6.503   7.645
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.498   7.641
    8        0.609   0.537   6.496   7.643
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.505   7.644
   11        0.606   0.538   6.497   7.641
   12        0.605   0.538   6.502   7.645
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.496   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.566   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.565   7.970
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.971
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.969
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.059
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.044
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.803   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.545   7.742
   51        0.626   0.548   6.555   7.729
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.543   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.735
   57        0.628   0.566   6.558   7.752
   58        0.597   0.546   6.553   7.695
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.549   7.738
   61        0.619   0.772   6.636   8.027
   62        0.611   0.567   6.548   7.726
   63        0.630   0.563   6.568   7.760
   64        0.610   0.568   6.551   7.730
   65        1.226   2.598   0.000   3.824
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.441   0.026   0.000   0.467
--------------------------------------------------
tot         43.015  45.895 419.494 508.404
 
    CHARGE:  cpu time      0.1260: real time      0.1274
    FORLOC:  cpu time      0.0151: real time      0.0151
    FORNL :  cpu time      0.5278: real time      0.5340
    STRESS:  cpu time      1.5848: real time      1.5995
    FORCOR:  cpu time      0.0659: real time      0.0663
    FORHAR:  cpu time      0.0271: real time      0.0272
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80185.27602 80217.33548************   -12.64084    -7.31616   -28.41495
  Hartree 87721.28402 87719.65035-86175.86428     0.46961    -4.58716   -12.51823
  E(xc)   -2445.53545 -2445.61678 -2436.35097     0.08243    -0.16654    -0.29816
  Local  ************************181495.21299     8.17151    10.39541    36.86804
  n-local   696.05754   695.81571   593.49581     0.38389     0.30035    -0.20810
  augment  2918.93677  2920.01569  2843.90255    -0.73386     0.23844     0.50620
  Kinetic  6151.91523  6139.80935  6060.80530     4.40091     1.33128     4.38601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.60025   -63.44565   -48.90560     0.13365     0.19562     0.32080
  in kB     -56.70838   -56.57053   -43.60608     0.11917     0.17443     0.28604
  external pressure =      -52.29 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89689284 eV

  energy  without entropy=     -579.88244637  energy(sigma->0) =     -579.88966961
 
 d Force = 0.2884268E-02[ 0.103E-02, 0.474E-02]  d Energy = 0.2885353E-02-0.109E-05
 d Force = 0.3461618E+01[ 0.345E+01, 0.347E+01]  d Ewald  = 0.3461662E+01-0.444E-04


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


    POTLOK:  cpu time      0.0761: real time      0.0765


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


 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: K-POINTS Generated By Q-Robot           

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      0.0443: real time      0.0522
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.1843: real time      0.1859
     LOOP+:  cpu time     24.6408: real time     25.4379


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0730: real time      0.0747
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7727: real time      3.6597
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1262: real time      0.1274
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      2.9884: real time      3.8784

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.2602788E-02  (-0.2596203E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9272366 magnetization 

  free energy =  -0.579894297886E+03  energy without entropy=  -0.579879554797E+03


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0813
    SETDIJ:  cpu time      0.0093: real time      0.0093
    EDDIAG:  cpu time      0.3363: real time      0.3394
  RMM-DIIS:  cpu time      1.5797: real time      1.5910
    ORTHCH:  cpu time      0.0486: real time      0.0489
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1235: real time      0.1248
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1766: real time      2.1975

 eigenvalue-minimisations  :   655
 total energy-change (2. order) :-0.1056183E-02  (-0.6155863E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9290871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2676
  0.2676

  free energy =  -0.579895354069E+03  energy without entropy=  -0.579880870541E+03


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0778
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.4291: real time      0.4327
  RMM-DIIS:  cpu time      1.2743: real time      1.2860
    ORTHCH:  cpu time      0.0491: real time      0.0494
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1265: real time      0.1278
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9670: real time      1.9848

 eigenvalue-minimisations  :   646
 total energy-change (2. order) : 0.6134107E-03  (-0.1807639E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9138101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2879
  0.4590  0.1167

  free energy =  -0.579894740658E+03  energy without entropy=  -0.579879676916E+03


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0674
    SETDIJ:  cpu time      0.0083: real time      0.0083
    EDDIAG:  cpu time      0.3377: real time      0.3410
  RMM-DIIS:  cpu time      1.3204: real time      1.3330
    ORTHCH:  cpu time      0.0499: real time      0.0502
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1256: real time      0.1268
    MIXING:  cpu time      0.0155: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time      1.9223: real time      1.9429

 eigenvalue-minimisations  :   663
 total energy-change (2. order) : 0.1300831E-03  (-0.7549915E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9343580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3677
  0.8087  0.2089  0.0856

  free energy =  -0.579894610575E+03  energy without entropy=  -0.579880609386E+03


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0752
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3727: real time      0.3758
  RMM-DIIS:  cpu time      1.4005: real time      1.4138
    ORTHCH:  cpu time      0.0511: real time      0.0515
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1254: real time      0.1267
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0356: real time      2.0548

 eigenvalue-minimisations  :   695
 total energy-change (2. order) :-0.1165437E-03  (-0.5852881E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9149934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4455
  1.3163  0.2704  0.1269  0.0686

  free energy =  -0.579894727118E+03  energy without entropy=  -0.579879943766E+03


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0706
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3380: real time      0.3411
  RMM-DIIS:  cpu time      1.4100: real time      1.4237
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1261: real time      0.1273
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0077: real time      2.0271

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.1991316E-03  (-0.4505971E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9292969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4622
  1.6396  0.3255  0.1896  0.0989  0.0576

  free energy =  -0.579894527987E+03  energy without entropy=  -0.579879911490E+03


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0700
    SETDIJ:  cpu time      0.0087: real time      0.0088
    EDDIAG:  cpu time      0.3545: real time      0.3585
  RMM-DIIS:  cpu time      1.4169: real time      1.4313
    ORTHCH:  cpu time      0.0518: real time      0.0522
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1386: real time      0.1400
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0424: real time      2.0637

 eigenvalue-minimisations  :   703
 total energy-change (2. order) : 0.2808413E-03  (-0.3694057E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9238238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5530
  2.1343  0.6052  0.2812  0.1487  0.0929  0.0558

  free energy =  -0.579894247145E+03  energy without entropy=  -0.579879730833E+03


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0838
    SETDIJ:  cpu time      0.0084: real time      0.0085
    EDDIAG:  cpu time      0.3367: real time      0.3399
  RMM-DIIS:  cpu time      1.4734: real time      1.4872
    ORTHCH:  cpu time      0.0630: real time      0.0634
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1258: real time      0.1271
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0928: real time      2.1130

 eigenvalue-minimisations  :   730
 total energy-change (2. order) :-0.9389299E-04  (-0.3731608E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9217521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5446
  2.3474  0.7322  0.2913  0.1666  0.1280  0.0914  0.0556

  free energy =  -0.579894341038E+03  energy without entropy=  -0.579879492880E+03


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0740: real time      0.0786
    SETDIJ:  cpu time      0.0083: real time      0.0083
    EDDIAG:  cpu time      0.3355: real time      0.3387
  RMM-DIIS:  cpu time      1.2974: real time      1.3097
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.1255: real time      0.1268
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9057: real time      1.9274

 eigenvalue-minimisations  :   651
 total energy-change (2. order) : 0.1080228E-03  (-0.1657767E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9255257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5089
  2.3914  0.7634  0.2956  0.2190  0.1527  0.0556  0.0900  0.1037

  free energy =  -0.579894233016E+03  energy without entropy=  -0.579879805908E+03


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0805
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.3405: real time      0.3437
  RMM-DIIS:  cpu time      1.0667: real time      1.0779
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1265: real time      0.1280
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6819: real time      1.6992

 eigenvalue-minimisations  :   499
 total energy-change (2. order) : 0.4537056E-04  (-0.5842766E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9236098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4949
  2.4026  0.7853  0.4103  0.3008  0.1753  0.1440  0.0556  0.0952  0.0852

  free energy =  -0.579894187645E+03  energy without entropy=  -0.579879504566E+03


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0769
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3806: real time      0.3837
  RMM-DIIS:  cpu time      0.9257: real time      0.9338
    ORTHCH:  cpu time      0.0485: real time      0.0489
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1258: real time      0.1270
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5693: real time      1.5833

 eigenvalue-minimisations  :   403
 total energy-change (2. order) : 0.1347552E-04  (-0.2768782E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9243154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5122
  2.4141  0.9306  0.7246  0.3016  0.2201  0.1634  0.1366  0.0556  0.0935  0.0824

  free energy =  -0.579894174170E+03  energy without entropy=  -0.579879585822E+03


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0693
    SETDIJ:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time      0.3773: real time      0.3805
  RMM-DIIS:  cpu time      0.7899: real time      0.7969
    ORTHCH:  cpu time      0.0479: real time      0.0482
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2929: real time      1.3045

 eigenvalue-minimisations  :   349
 total energy-change (2. order) : 0.2309287E-05  (-0.1416084E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9243154 magnetization 

  free energy =  -0.579894171860E+03  energy without entropy=  -0.579879516095E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.639
    2        0.609   0.533   6.502   7.645
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.511   7.646
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.490   7.638
    7        0.604   0.539   6.497   7.640
    8        0.609   0.538   6.495   7.641
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.497   7.642
   12        0.604   0.538   6.501   7.643
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.637
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.494   7.641
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.563   7.965
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.566   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.567   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.774   6.566   7.970
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.565   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.590   8.037
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.031
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.593   8.043
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.543   7.740
   51        0.626   0.548   6.557   7.732
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.740
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.736
   57        0.628   0.566   6.558   7.752
   58        0.598   0.545   6.553   7.696
   59        0.622   0.562   6.557   7.742
   60        0.622   0.567   6.547   7.736
   61        0.620   0.772   6.643   8.036
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.550   7.729
   65        1.226   2.600   0.000   3.826
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.445   0.028   0.000   0.473
--------------------------------------------------
tot         43.022  45.901 419.496 508.419
 
    CHARGE:  cpu time      0.1235: real time      0.1246
    FORLOC:  cpu time      0.0158: real time      0.0158
    FORNL :  cpu time      0.5272: real time      0.5322
    STRESS:  cpu time      1.5747: real time      1.5895
    FORCOR:  cpu time      0.0809: real time      0.0814
    FORHAR:  cpu time      0.0269: real time      0.0273
    MIXING:  cpu time      0.0029: real time      0.0029
    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   80184.97228 80217.68923************   -12.17729    -7.33252   -28.67928
  Hartree 87722.05242 87720.94966-86176.25983     0.52497    -4.61587   -12.50302
  E(xc)   -2445.56380 -2445.62359 -2436.41254     0.08353    -0.17546    -0.30832
  Local  ************************181494.30593     7.74042    10.40278    36.96798
  n-local   696.07743   695.87420   593.66006     0.40845     0.32408    -0.17461
  augment  2918.93045  2919.87799  2843.94324    -0.73000     0.24843     0.51301
  Kinetic  6151.96470  6139.67770  6061.15090     4.32592     1.41951     4.60586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.58341   -63.52911   -48.66062     0.17600     0.27095     0.42163
  in kB     -56.69337   -56.64495   -43.38764     0.15693     0.24159     0.37594
  external pressure =      -52.24 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89417186 eV

  energy  without entropy=     -579.87951610  energy(sigma->0) =     -579.88684398
 
 d Force =-0.2740834E-02[-0.286E-02,-0.262E-02]  d Energy =-0.2720985E-02-0.198E-04
 d Force =-0.1108613E+01[-0.112E+01,-0.109E+01]  d Ewald  =-0.1108620E+01 0.772E-05


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


    POTLOK:  cpu time      0.0714: real time      0.0720


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


 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: K-POINTS Generated By Q-Robot           

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      0.0452: real time      0.0540
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.1709: real time      0.1724
     LOOP+:  cpu time     26.3945: real time     27.5274


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0694: real time      0.0707
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time      3.1751: real time      4.0706
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1253: real time      0.1266
    MIXING:  cpu time      0.0043: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      3.3842: real time      4.2823

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2192474E-02  (-0.1296705E-01)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9219185 magnetization 

  free energy =  -0.579896366644E+03  energy without entropy=  -0.579881910845E+03


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0695
    SETDIJ:  cpu time      0.0100: real time      0.0100
    EDDIAG:  cpu time      0.4606: real time      0.4652
  RMM-DIIS:  cpu time      1.3016: real time      1.3143
    ORTHCH:  cpu time      0.0646: real time      0.0651
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.1264: real time      0.1277
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0343: real time      2.0545

 eigenvalue-minimisations  :   654
 total energy-change (2. order) :-0.6255014E-03  (-0.3794089E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9181878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2961
  0.2961

  free energy =  -0.579896992145E+03  energy without entropy=  -0.579882460307E+03


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0694
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.6040: real time      0.6080
  RMM-DIIS:  cpu time      1.4588: real time      1.4695
    ORTHCH:  cpu time      0.0794: real time      0.0799
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1381: real time      0.1395
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.3603: real time      2.3780

 eigenvalue-minimisations  :   646
 total energy-change (2. order) : 0.4309316E-03  (-0.1079904E-03)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9333371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2894
  0.4508  0.1279

  free energy =  -0.579896561214E+03  energy without entropy=  -0.579882437460E+03


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0842
    SETDIJ:  cpu time      0.0082: real time      0.0083
    EDDIAG:  cpu time      0.3365: real time      0.3398
  RMM-DIIS:  cpu time      1.3567: real time      1.3705
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1260: real time      0.1273
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9727: real time      1.9927

 eigenvalue-minimisations  :   683
 total energy-change (2. order) :-0.3475427E-05  (-0.4025477E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9157942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3397
  0.7413  0.2022  0.0756

  free energy =  -0.579896564689E+03  energy without entropy=  -0.579881802427E+03


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0774
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3784: real time      0.3817
  RMM-DIIS:  cpu time      1.4160: real time      1.4285
    ORTHCH:  cpu time      0.0534: real time      0.0538
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1283: real time      0.1297
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0641: real time      2.0826

 eigenvalue-minimisations  :   694
 total energy-change (2. order) : 0.8117379E-04  (-0.3183309E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9258539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4630
  1.3691  0.2774  0.1467  0.0590

  free energy =  -0.579896483516E+03  energy without entropy=  -0.579881923455E+03


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0821
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3370: real time      0.3401
  RMM-DIIS:  cpu time      1.5491: real time      1.5618
    ORTHCH:  cpu time      0.0498: real time      0.0501
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1251: real time      0.1263
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1541: real time      2.1723

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.4984158E-04  (-0.2873809E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9231117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4907
  1.7356  0.3388  0.2057  0.1165  0.0569

  free energy =  -0.579896433674E+03  energy without entropy=  -0.579882119228E+03


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0691
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3493: real time      0.3523
  RMM-DIIS:  cpu time      1.4024: real time      1.4157
    ORTHCH:  cpu time      0.0527: real time      0.0530
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1269: real time      0.1281
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0111: real time      2.0299

 eigenvalue-minimisations  :   691
 total energy-change (2. order) : 0.7548015E-04  (-0.2130680E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9240753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5671
  2.1712  0.6281  0.2878  0.1587  0.0566  0.1004

  free energy =  -0.579896358194E+03  energy without entropy=  -0.579881744659E+03


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0081: real time      0.0082
    EDDIAG:  cpu time      0.3476: real time      0.3508
  RMM-DIIS:  cpu time      1.4486: real time      1.4618
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1273: real time      0.1285
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.0614: real time      2.0804

 eigenvalue-minimisations  :   717
 total energy-change (2. order) :-0.1988436E-04  (-0.1930459E-04)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9237628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5529
  2.3504  0.7446  0.2968  0.1801  0.1444  0.0566  0.0973

  free energy =  -0.579896378078E+03  energy without entropy=  -0.579881937866E+03


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0959
    SETDIJ:  cpu time      0.0085: real time      0.0087
    EDDIAG:  cpu time      0.3392: real time      0.3422
  RMM-DIIS:  cpu time      1.2623: real time      1.2696
    ORTHCH:  cpu time      0.0524: real time      0.0528
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1268: real time      0.1280
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.8871: real time      1.9008

 eigenvalue-minimisations  :   569
 total energy-change (2. order) : 0.6816860E-04  (-0.7849375E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9231304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5150
  2.3882  0.7593  0.2979  0.2396  0.1639  0.0566  0.0935  0.1209

  free energy =  -0.579896309910E+03  energy without entropy=  -0.579881676791E+03


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0683
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3880: real time      0.3914
  RMM-DIIS:  cpu time      0.9533: real time      0.9599
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1266: real time      0.1279
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.6018: real time      1.6173

 eigenvalue-minimisations  :   398
 total energy-change (2. order) : 0.1351135E-04  (-0.2520070E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9248593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4983
  2.4042  0.7851  0.4259  0.3014  0.1790  0.1461  0.0566  0.1018  0.0846

  free energy =  -0.579896296398E+03  energy without entropy=  -0.579881864720E+03


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0704
    SETDIJ:  cpu time      0.0088: real time      0.0088
    EDDIAG:  cpu time      0.3372: real time      0.3402
  RMM-DIIS:  cpu time      0.7821: real time      0.7886
    ORTHCH:  cpu time      0.0472: real time      0.0475
       DOS:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2458: real time      1.2564

 eigenvalue-minimisations  :   340
 total energy-change (2. order) : 0.5677073E-05  (-0.1202782E-05)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9248593 magnetization 

  free energy =  -0.579896290721E+03  energy without entropy=  -0.579881717312E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.491   7.639
    2        0.609   0.533   6.501   7.644
    3        0.607   0.539   6.492   7.638
    4        0.604   0.532   6.511   7.647
    5        0.610   0.533   6.501   7.644
    6        0.610   0.537   6.490   7.637
    7        0.604   0.539   6.496   7.640
    8        0.609   0.538   6.496   7.642
    9        0.608   0.536   6.499   7.643
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.498   7.642
   12        0.605   0.538   6.502   7.644
   13        0.604   0.540   6.497   7.640
   14        0.603   0.543   6.492   7.639
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.495   7.642
   17        0.631   0.773   6.570   7.974
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.965
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.566   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.570   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.569   7.971
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.059
   35        0.645   0.809   6.600   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.587   8.032
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.046
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.803   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.064
   48        0.645   0.806   6.592   8.043
   49        0.631   0.572   6.560   7.763
   50        0.624   0.572   6.542   7.739
   51        0.626   0.548   6.556   7.730
   52        0.620   0.558   6.564   7.741
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.542   7.738
   55        0.627   0.561   6.551   7.740
   56        0.629   0.562   6.544   7.735
   57        0.628   0.566   6.558   7.752
   58        0.597   0.546   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.619   0.772   6.637   8.028
   62        0.611   0.566   6.548   7.725
   63        0.630   0.563   6.567   7.760
   64        0.611   0.569   6.550   7.729
   65        1.226   2.598   0.000   3.824
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.442   0.027   0.000   0.468
--------------------------------------------------
tot         43.017  45.897 419.492 508.406
 
    CHARGE:  cpu time      0.1273: real time      0.1285
    FORLOC:  cpu time      0.0167: real time      0.0167
    FORNL :  cpu time      0.5341: real time      0.5389
    STRESS:  cpu time      1.5898: real time      1.6032
    FORCOR:  cpu time      0.0640: real time      0.0644
    FORHAR:  cpu time      0.0264: real time      0.0266
    MIXING:  cpu time      0.0028: real time      0.0028
    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   80184.64534 80218.03100************   -12.03688    -7.38395   -28.53368
  Hartree 87721.95360 87720.90282-86176.63979     0.70384    -4.66225   -12.48351
  E(xc)   -2445.54172 -2445.60385 -2436.38173     0.08578    -0.17361    -0.29768
  Local  ************************181495.44850     7.40474    10.51081    36.91884
  n-local   696.05744   695.85587   593.58951     0.40133     0.31489    -0.22220
  augment  2918.92821  2919.90571  2843.95061    -0.74203     0.24994     0.50625
  Kinetic  6151.97119  6139.55143  6060.99977     4.34789     1.36779     4.44086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.54866   -63.54782   -48.90449     0.16468     0.22362     0.32890
  in kB     -56.66238   -56.66164   -43.60509     0.14684     0.19939     0.29326
  external pressure =      -52.31 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89629072 eV

  energy  without entropy=     -579.88171731  energy(sigma->0) =     -579.88900402
 
 d Force = 0.2123564E-02[ 0.198E-02, 0.226E-02]  d Energy = 0.2118861E-02 0.470E-05
 d Force = 0.8081545E+00[ 0.800E+00, 0.816E+00]  d Ewald  = 0.8081530E+00 0.154E-05


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


    POTLOK:  cpu time      0.0832: real time      0.0838


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


 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: K-POINTS Generated By Q-Robot           

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      0.0429: real time      0.0520
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.1686: real time      0.1700
     LOOP+:  cpu time     25.5060: real time     26.6109


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0742: real time      0.0756
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time      2.9074: real time      3.7162
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1246: real time      0.1258
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      3.1196: real time      3.9311

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.1528367E-02  (-0.2572659E-01)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9273481 magnetization 

  free energy =  -0.579894768031E+03  energy without entropy=  -0.579880212088E+03


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3388: real time      0.3420
  RMM-DIIS:  cpu time      1.5462: real time      1.5587
    ORTHCH:  cpu time      0.0493: real time      0.0497
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1263: real time      0.1275
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1398: real time      2.1581

 eigenvalue-minimisations  :   657
 total energy-change (2. order) :-0.9788184E-03  (-0.3233089E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9183680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2085
  0.2085

  free energy =  -0.579895746850E+03  energy without entropy=  -0.579880795770E+03


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0703
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.4104: real time      0.4144
  RMM-DIIS:  cpu time      1.2907: real time      1.3023
    ORTHCH:  cpu time      0.0486: real time      0.0490
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1256: real time      0.1268
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9556: real time      1.9737

 eigenvalue-minimisations  :   647
 total energy-change (2. order) : 0.5840094E-03  (-0.1028745E-03)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9236611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2536
  0.4056  0.1016

  free energy =  -0.579895162840E+03  energy without entropy=  -0.579880706294E+03


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0680
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3416: real time      0.3449
  RMM-DIIS:  cpu time      1.3423: real time      1.3550
    ORTHCH:  cpu time      0.0649: real time      0.0654
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1252: real time      0.1264
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9523: real time      1.9711

 eigenvalue-minimisations  :   678
 total energy-change (2. order) : 0.1563100E-03  (-0.4422892E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9306936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3097
  0.7035  0.1516  0.0739

  free energy =  -0.579895006530E+03  energy without entropy=  -0.579880482864E+03


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0710
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3794: real time      0.3826
  RMM-DIIS:  cpu time      1.4012: real time      1.4140
    ORTHCH:  cpu time      0.0534: real time      0.0549
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1385: real time      0.1397
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0479: real time      2.0738

 eigenvalue-minimisations  :   691
 total energy-change (2. order) : 0.1044482E-03  (-0.3527469E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9182706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4668
  1.4481  0.2433  0.1163  0.0595

  free energy =  -0.579894902082E+03  energy without entropy=  -0.579880279677E+03


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0711
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3393: real time      0.3424
  RMM-DIIS:  cpu time      1.4512: real time      1.4652
    ORTHCH:  cpu time      0.0478: real time      0.0481
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1391: real time      0.1404
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0563: real time      2.0787

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.9675066E-05  (-0.3417270E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9297304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5006
  1.8754  0.2919  0.1699  0.1074  0.0582

  free energy =  -0.579894911757E+03  energy without entropy=  -0.579880543617E+03


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0709: real time      0.0720
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3488: real time      0.3522
  RMM-DIIS:  cpu time      1.3523: real time      1.3652
    ORTHCH:  cpu time      0.0608: real time      0.0613
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.1248: real time      0.1262
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9698: real time      1.9891

 eigenvalue-minimisations  :   678
 total energy-change (2. order) : 0.1073054E-03  (-0.2155087E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9218973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  2.0332  0.3946  0.2533  0.0582  0.1304  0.0957

  free energy =  -0.579894804452E+03  energy without entropy=  -0.579880029117E+03


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0713: real time      0.0725
    SETDIJ:  cpu time      0.0089: real time      0.0091
    EDDIAG:  cpu time      0.3412: real time      0.3445
  RMM-DIIS:  cpu time      1.3062: real time      1.3181
    ORTHCH:  cpu time      0.0676: real time      0.0680
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1404: real time      0.1418
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.9392: real time      1.9576

 eigenvalue-minimisations  :   651
 total energy-change (2. order) : 0.1285254E-05  (-0.1324430E-04)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9264570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  2.2449  0.6952  0.2810  0.1579  0.1126  0.0582  0.0857

  free energy =  -0.579894803166E+03  energy without entropy=  -0.579880472766E+03


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0826
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3367: real time      0.3397
  RMM-DIIS:  cpu time      1.2147: real time      1.2251
    ORTHCH:  cpu time      0.0535: real time      0.0538
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1269: real time      0.1282
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8252: real time      1.8411

 eigenvalue-minimisations  :   591
 total energy-change (2. order) : 0.2204176E-04  (-0.7199569E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9216017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4996
  2.3276  0.7972  0.2857  0.1989  0.1429  0.1071  0.0582  0.0789

  free energy =  -0.579894781125E+03  energy without entropy=  -0.579880043871E+03


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0719: real time      0.0728
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3408: real time      0.3439
  RMM-DIIS:  cpu time      0.8947: real time      0.9025
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.1263: real time      0.1275
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4986: real time      1.5121

 eigenvalue-minimisations  :   397
 total energy-change (2. order) : 0.3538031E-04  (-0.2616662E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9255352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4788
  2.3441  0.8458  0.2915  0.2915  0.1705  0.1289  0.1025  0.0582  0.0758

  free energy =  -0.579894745744E+03  energy without entropy=  -0.579880250437E+03


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




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0707
    SETDIJ:  cpu time      0.0091: real time      0.0092
    EDDIAG:  cpu time      0.3383: real time      0.3413
  RMM-DIIS:  cpu time      0.8762: real time      0.8833
    ORTHCH:  cpu time      0.0480: real time      0.0483
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1260: real time      0.1274
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.4705: real time      1.4836

 eigenvalue-minimisations  :   346
 total energy-change (2. order) : 0.1080786E-04  (-0.1056631E-05)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9233162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4889
  2.3741  0.9478  0.5542  0.2989  0.2039  0.1556  0.0582  0.1214  0.1004  0.0749

  free energy =  -0.579894734937E+03  energy without entropy=  -0.579880103255E+03


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




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.3556: real time      0.3593
  RMM-DIIS:  cpu time      0.7827: real time      0.7892
    ORTHCH:  cpu time      0.0519: real time      0.0524
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2671: real time      1.2789

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.1948960E-05  (-0.6124255E-06)
 number of electron     519.9999683 magnetization 
 augmentation part      175.9233162 magnetization 

  free energy =  -0.579894732988E+03  energy without entropy=  -0.579880170608E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.492   7.639
    2        0.609   0.533   6.502   7.645
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.645
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.496   7.639
    8        0.609   0.538   6.496   7.643
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.506   7.646
   11        0.606   0.538   6.497   7.642
   12        0.604   0.538   6.503   7.645
   13        0.604   0.540   6.496   7.640
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.505   7.646
   16        0.609   0.538   6.496   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.973
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.569   7.972
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.773   6.565   7.970
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.565   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.029
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.740
   51        0.626   0.548   6.556   7.731
   52        0.620   0.557   6.564   7.742
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.739
   55        0.627   0.561   6.552   7.740
   56        0.629   0.562   6.545   7.737
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.548   7.737
   61        0.620   0.773   6.641   8.034
   62        0.611   0.567   6.548   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.567   6.551   7.730
   65        1.226   2.599   0.000   3.825
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.444   0.027   0.000   0.471
--------------------------------------------------
tot         43.020  45.899 419.497 508.416
 
    CHARGE:  cpu time      0.1232: real time      0.1243
    FORLOC:  cpu time      0.0153: real time      0.0154
    FORNL :  cpu time      0.5353: real time      0.5403
    STRESS:  cpu time      1.6047: real time      1.6184
    FORCOR:  cpu time      0.0653: real time      0.0657
    FORHAR:  cpu time      0.0276: real time      0.0278
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80185.60595 80216.99183************   -12.79183    -7.26681   -28.54993
  Hartree 87721.24555 87719.49273-86175.30488     0.28181    -4.51693   -12.55744
  E(xc)   -2445.55624 -2445.63291 -2436.38728     0.07894    -0.17080    -0.30755
  Local  ************************181493.81304     8.50460    10.23255    36.94616
  n-local   696.07925   695.83836   593.57959     0.38814     0.31047    -0.16512
  augment  2918.93332  2919.95973  2843.90897    -0.71831     0.24643     0.51011
  Kinetic  6151.94875  6139.84546  6060.98784     4.37799     1.39507     4.54060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.55754   -63.50556   -48.69842     0.12134     0.22998     0.41683
  in kB     -56.67030   -56.62395   -43.42134     0.10819     0.20506     0.37166
  external pressure =      -52.24 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89473299 eV

  energy  without entropy=     -579.88017061  energy(sigma->0) =     -579.88745180
 
 d Force =-0.1556651E-02[-0.176E-02,-0.135E-02]  d Energy =-0.1557734E-02 0.108E-05
 d Force =-0.4969984E+00[-0.490E+00,-0.504E+00]  d Ewald  =-0.4971366E+00 0.138E-03


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


    POTLOK:  cpu time      0.0862: real time      0.0868


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


 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: K-POINTS Generated By Q-Robot           

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      0.0456: real time      0.0528
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.1700: real time      0.1718
     LOOP+:  cpu time     25.9895: real time     27.0297


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0628: real time      0.0642
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time      2.9363: real time      3.8415
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1267: real time      0.1279
    MIXING:  cpu time      0.0063: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      3.1413: real time      4.0492

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1460254E-02  (-0.1305097E-01)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9215420 magnetization 

  free energy =  -0.579896195190E+03  energy without entropy=  -0.579881682283E+03


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0776
    SETDIJ:  cpu time      0.0098: real time      0.0098
    EDDIAG:  cpu time      0.3374: real time      0.3405
  RMM-DIIS:  cpu time      1.3550: real time      1.3670
    ORTHCH:  cpu time      0.0534: real time      0.0538
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1253: real time      0.1267
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9600: real time      1.9779

 eigenvalue-minimisations  :   671
 total energy-change (2. order) :-0.2081088E-02  (-0.4737868E-03)
 number of electron     519.9999681 magnetization 
 augmentation part      175.9151168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1770
  0.1770

  free energy =  -0.579898276279E+03  energy without entropy=  -0.579884001914E+03


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0690
    SETDIJ:  cpu time      0.0088: real time      0.0089
    EDDIAG:  cpu time      0.7708: real time      0.7757
  RMM-DIIS:  cpu time      1.3207: real time      1.3329
    ORTHCH:  cpu time      0.0525: real time      0.0529
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1276: real time      0.1291
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3516: real time      2.3714

 eigenvalue-minimisations  :   657
 total energy-change (2. order) : 0.8716766E-03  (-0.1390344E-03)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9380225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1782
  0.2952  0.0611

  free energy =  -0.579897404602E+03  energy without entropy=  -0.579883089313E+03


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0704
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3908: real time      0.3940
  RMM-DIIS:  cpu time      1.3416: real time      1.3542
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1259: real time      0.1272
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9995: real time      2.0181

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.1200131E-02  (-0.8983758E-04)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9177719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2886
  0.6358  0.1723  0.0576

  free energy =  -0.579896204471E+03  energy without entropy=  -0.579881612257E+03


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0699
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.5115: real time      0.5270
  RMM-DIIS:  cpu time      1.3996: real time      1.4137
    ORTHCH:  cpu time      0.0500: real time      0.0504
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1263: real time      0.1278
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.1682: real time      2.2008

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.3256013E-05  (-0.6661808E-04)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9294797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4468
  1.3647  0.2377  0.1275  0.0571

  free energy =  -0.579896201215E+03  energy without entropy=  -0.579882005825E+03


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0759
    SETDIJ:  cpu time      0.0086: real time      0.0086
    EDDIAG:  cpu time      0.3409: real time      0.3450
  RMM-DIIS:  cpu time      1.4136: real time      1.4266
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1276: real time      0.1288
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0245: real time      2.0442

 eigenvalue-minimisations  :   697
 total energy-change (2. order) :-0.1806299E-03  (-0.5245636E-04)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9131809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4835
  1.8297  0.2728  0.1646  0.0573  0.0930

  free energy =  -0.579896381845E+03  energy without entropy=  -0.579881378785E+03


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0683
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.3357: real time      0.3387
  RMM-DIIS:  cpu time      1.3332: real time      1.3464
    ORTHCH:  cpu time      0.0499: real time      0.0502
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1263: real time      0.1277
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.9261: real time      1.9482

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.2276941E-03  (-0.2990271E-04)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9279650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4623
  1.9590  0.2672  0.2672  0.1410  0.0572  0.0820

  free energy =  -0.579896154150E+03  energy without entropy=  -0.579882050121E+03


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0695
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3465: real time      0.3497
  RMM-DIIS:  cpu time      1.2716: real time      1.2825
    ORTHCH:  cpu time      0.0523: real time      0.0527
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1274: real time      0.1286
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8778: real time      1.8948

 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.9564069E-04  (-0.1392928E-04)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9232298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4925
  2.1510  0.5832  0.2935  0.1638  0.1217  0.0572  0.0773

  free energy =  -0.579896058510E+03  energy without entropy=  -0.579881423238E+03


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




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0689
    SETDIJ:  cpu time      0.0090: real time      0.0091
    EDDIAG:  cpu time      0.3438: real time      0.3473
  RMM-DIIS:  cpu time      1.2510: real time      1.2625
    ORTHCH:  cpu time      0.0493: real time      0.0497
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1263: real time      0.1277
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8506: real time      1.8685

 eigenvalue-minimisations  :   611
 total energy-change (2. order) : 0.2041088E-04  (-0.8264206E-05)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9225743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4820
  2.2529  0.7143  0.2950  0.1941  0.1515  0.0572  0.1147  0.0760

  free energy =  -0.579896038099E+03  energy without entropy=  -0.579881630867E+03


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




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0694
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3450: real time      0.3482
  RMM-DIIS:  cpu time      0.8925: real time      0.9147
    ORTHCH:  cpu time      0.0512: real time      0.0516
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1257: real time      0.1270
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.4946: real time      1.5228

 eigenvalue-minimisations  :   401
 total energy-change (2. order) : 0.3027483E-04  (-0.2773646E-05)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9222752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4620
  2.2844  0.7494  0.3038  0.2699  0.1752  0.1379  0.0572  0.1045  0.0754

  free energy =  -0.579896007824E+03  energy without entropy=  -0.579881462665E+03


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




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0816
    SETDIJ:  cpu time      0.0087: real time      0.0087
    EDDIAG:  cpu time      0.3423: real time      0.3455
  RMM-DIIS:  cpu time      0.7748: real time      0.7815
    ORTHCH:  cpu time      0.0537: real time      0.0541
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2604: real time      1.2720

 eigenvalue-minimisations  :   340
 total energy-change (2. order) : 0.8066105E-05  (-0.1176272E-05)
 number of electron     519.9999680 magnetization 
 augmentation part      175.9222752 magnetization 

  free energy =  -0.579895999758E+03  energy without entropy=  -0.579881543958E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.493   7.640
    2        0.609   0.533   6.501   7.644
    3        0.607   0.539   6.493   7.639
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.645
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.496   7.639
    8        0.609   0.538   6.496   7.643
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.507   7.646
   11        0.606   0.538   6.497   7.641
   12        0.605   0.538   6.502   7.645
   13        0.604   0.540   6.497   7.641
   14        0.603   0.543   6.491   7.638
   15        0.609   0.532   6.506   7.646
   16        0.609   0.538   6.496   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.973
   25        0.631   0.772   6.569   7.973
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.970
   30        0.631   0.774   6.565   7.970
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.051
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.597   8.059
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.806   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.589   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.598   8.045
   45        0.643   0.803   6.583   8.028
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.555   7.730
   52        0.620   0.558   6.564   7.742
   53        0.631   0.579   6.556   7.766
   54        0.629   0.567   6.542   7.739
   55        0.627   0.561   6.552   7.740
   56        0.629   0.562   6.545   7.736
   57        0.628   0.566   6.558   7.752
   58        0.598   0.545   6.553   7.696
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.550   7.739
   61        0.619   0.769   6.636   8.024
   62        0.611   0.566   6.548   7.726
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.730
   65        1.226   2.599   0.000   3.825
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.440   0.027   0.000   0.467
--------------------------------------------------
tot         43.015  45.894 419.491 508.401
 
    CHARGE:  cpu time      0.1264: real time      0.1278
    FORLOC:  cpu time      0.0157: real time      0.0157
    FORNL :  cpu time      0.5281: real time      0.5338
    STRESS:  cpu time      1.5875: real time      1.6020
    FORCOR:  cpu time      0.0668: real time      0.0672
    FORHAR:  cpu time      0.0275: real time      0.0277
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1070.56541  1070.56541  1070.56541
  Ewald   80182.35373 80214.54400************   -12.39818    -7.35809   -28.50788
  Hartree 87718.10478 87716.68212-86172.55302     0.47351    -4.54041   -12.37241
  E(xc)   -2445.53143 -2445.60756 -2436.33985     0.08578    -0.16771    -0.29562
  Local  ************************181488.53167     7.98335    10.34278    36.72817
  n-local   696.03628   695.81707   593.51136     0.37981     0.28311    -0.24482
  augment  2918.97060  2919.98706  2843.88685    -0.73054     0.24861     0.51091
  Kinetic  6151.78684  6139.71223  6060.95503     4.26623     1.40619     4.53925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.68363   -63.56037   -48.75804     0.05996     0.21448     0.35760
  in kB     -56.78273   -56.67282   -43.47451     0.05347     0.19124     0.31885
  external pressure =      -52.31 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89599976 eV

  energy  without entropy=     -579.88154396  energy(sigma->0) =     -579.88877186
 
 d Force = 0.1258408E-02[ 0.193E-03, 0.232E-02]  d Energy = 0.1266770E-02-0.836E-05
 d Force = 0.3154464E+01[ 0.315E+01, 0.316E+01]  d Ewald  = 0.3154459E+01 0.440E-05


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


    POTLOK:  cpu time      0.0721: real time      0.0728


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


 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: K-POINTS Generated By Q-Robot           

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      0.0438: real time      0.0519
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.1694: real time      0.1708
     LOOP+:  cpu time     24.7643: real time     25.9381


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.0727: real time      0.0747
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time      2.8580: real time      3.7174
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1235: real time      0.1246
    MIXING:  cpu time      0.0062: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      3.0718: real time      3.9345

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.9178593E-03  (-0.2641106E-01)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9251378 magnetization 

  free energy =  -0.579895089965E+03  energy without entropy=  -0.579880460626E+03


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0097: real time      0.0097
    EDDIAG:  cpu time      0.3367: real time      0.3399
  RMM-DIIS:  cpu time      1.3513: real time      1.3772
    ORTHCH:  cpu time      0.0513: real time      0.0516
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1229: real time      0.1242
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9416: real time      1.9735

 eigenvalue-minimisations  :   675
 total energy-change (2. order) :-0.4549642E-02  (-0.1034370E-02)
 number of electron     519.9999684 magnetization 
 augmentation part      175.9448114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1583
  0.1583

  free energy =  -0.579899639607E+03  energy without entropy=  -0.579884894299E+03


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0773
    SETDIJ:  cpu time      0.0084: real time      0.0084
    EDDIAG:  cpu time      0.6382: real time      0.6424
  RMM-DIIS:  cpu time      1.3278: real time      1.3406
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1250: real time      0.1263
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2370: real time      2.2570

 eigenvalue-minimisations  :   666
 total energy-change (2. order) : 0.2193350E-02  (-0.3448699E-03)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9044705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1924
  0.3220  0.0628

  free energy =  -0.579897446257E+03  energy without entropy=  -0.579882658991E+03


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0680
    SETDIJ:  cpu time      0.0083: real time      0.0084
    EDDIAG:  cpu time      0.3524: real time      0.3557
  RMM-DIIS:  cpu time      1.3553: real time      1.3689
    ORTHCH:  cpu time      0.0515: real time      0.0518
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1204: real time      0.1215
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9538: real time      1.9770

 eigenvalue-minimisations  :   674
 total energy-change (2. order) : 0.2364951E-02  (-0.2534106E-03)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9328264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3116
  0.7064  0.1711  0.0574

  free energy =  -0.579895081306E+03  energy without entropy=  -0.579880681969E+03


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.4705: real time      0.4741
  RMM-DIIS:  cpu time      1.4878: real time      1.5002
    ORTHCH:  cpu time      0.0528: real time      0.0533
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.1275: real time      0.1288
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2213: real time      2.2401

 eigenvalue-minimisations  :   692
 total energy-change (2. order) :-0.3522180E-04  (-0.1726211E-03)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9156772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3976
  1.1694  0.2370  0.0572  0.1267

  free energy =  -0.579895116528E+03  energy without entropy=  -0.579880234777E+03


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0716: real time      0.0727
    SETDIJ:  cpu time      0.0092: real time      0.0092
    EDDIAG:  cpu time      0.3370: real time      0.3401
  RMM-DIIS:  cpu time      1.3222: real time      1.3350
    ORTHCH:  cpu time      0.0533: real time      0.0537
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1264: real time      0.1277
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9231: real time      1.9419

 eigenvalue-minimisations  :   663
 total energy-change (2. order) :-0.5626534E-04  (-0.9398179E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9365960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4131
  1.4440  0.3010  0.1715  0.0574  0.0915

  free energy =  -0.579895172793E+03  energy without entropy=  -0.579881654043E+03


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0700
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3392: real time      0.3424
  RMM-DIIS:  cpu time      1.4578: real time      1.4707
    ORTHCH:  cpu time      0.0504: real time      0.0508
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1263: real time      0.1276
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0733

 eigenvalue-minimisations  :   662
 total energy-change (2. order) : 0.4166090E-03  (-0.5627200E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9166834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4374
  1.6643  0.4289  0.2493  0.1429  0.0573  0.0816

  free energy =  -0.579894756184E+03  energy without entropy=  -0.579879708583E+03


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0767
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3427: real time      0.3460
  RMM-DIIS:  cpu time      1.3706: real time      1.3825
    ORTHCH:  cpu time      0.0493: real time      0.0497
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1278: real time      0.1292
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9774: real time      1.9957

 eigenvalue-minimisations  :   681
 total energy-change (2. order) : 0.9900688E-04  (-0.3843835E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9256255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4837
  2.0096  0.6643  0.2811  0.1682  0.1272  0.0573  0.0784

  free energy =  -0.579894657177E+03  energy without entropy=  -0.579880340415E+03


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




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0684
    SETDIJ:  cpu time      0.0085: real time      0.0085
    EDDIAG:  cpu time      0.3383: real time      0.3414
  RMM-DIIS:  cpu time      1.4792: real time      1.4875
    ORTHCH:  cpu time      0.0507: real time      0.0511
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1248: real time      0.1262
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.0721: real time      2.0864

 eigenvalue-minimisations  :   655
 total energy-change (2. order) : 0.1011625E-03  (-0.1744119E-04)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9267058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4636
  2.1077  0.6979  0.2871  0.2104  0.1527  0.0573  0.1184  0.0775

  free energy =  -0.579894556015E+03  energy without entropy=  -0.579879842784E+03


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




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0747
    SETDIJ:  cpu time      0.0086: real time      0.0087
    EDDIAG:  cpu time      0.3328: real time      0.3360
  RMM-DIIS:  cpu time      1.0758: real time      1.0869
    ORTHCH:  cpu time      0.0525: real time      0.0537
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1251: real time      0.1265
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6719: real time      1.6896

 eigenvalue-minimisations  :   519
 total energy-change (2. order) : 0.7458876E-04  (-0.5346046E-05)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9257744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4459
  2.1424  0.6795  0.3405  0.2883  0.1782  0.0573  0.1397  0.1099  0.0771

  free energy =  -0.579894481426E+03  energy without entropy=  -0.579879952053E+03


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




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0759
    SETDIJ:  cpu time      0.0089: real time      0.0089
    EDDIAG:  cpu time      0.3437: real time      0.3468
  RMM-DIIS:  cpu time      0.9975: real time      1.0045
    ORTHCH:  cpu time      0.0508: real time      0.0512
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1383: real time      0.1396
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.6176: real time      1.6305

 eigenvalue-minimisations  :   393
 total energy-change (2. order) : 0.1021381E-04  (-0.2664055E-05)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9243977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4654
  2.1866  0.7309  0.7309  0.2913  0.2026  0.1566  0.0573  0.1243  0.0769  0.0971

  free energy =  -0.579894471212E+03  energy without entropy=  -0.579879827344E+03


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




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0685
    SETDIJ:  cpu time      0.0085: real time      0.0086
    EDDIAG:  cpu time      0.3372: real time      0.3407
  RMM-DIIS:  cpu time      0.8182: real time      0.8257
    ORTHCH:  cpu time      0.0503: real time      0.0507
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2820: real time      1.2946

 eigenvalue-minimisations  :   358
 total energy-change (2. order) : 0.3596062E-05  (-0.1802868E-05)
 number of electron     519.9999685 magnetization 
 augmentation part      175.9243977 magnetization 

  free energy =  -0.579894467616E+03  energy without entropy=  -0.579879903298E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.493   7.640
    2        0.609   0.533   6.501   7.643
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.495   7.639
    8        0.609   0.538   6.496   7.643
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.508   7.647
   11        0.606   0.538   6.497   7.641
   12        0.604   0.538   6.502   7.645
   13        0.604   0.540   6.497   7.640
   14        0.603   0.543   6.490   7.636
   15        0.609   0.532   6.506   7.647
   16        0.609   0.538   6.495   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.974
   25        0.631   0.772   6.569   7.972
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.969
   30        0.631   0.774   6.566   7.970
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.050
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.028
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.730
   52        0.620   0.557   6.564   7.741
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.739
   55        0.627   0.561   6.552   7.741
   56        0.629   0.562   6.545   7.737
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.552   7.695
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.550   7.739
   61        0.621   0.775   6.643   8.039
   62        0.611   0.566   6.550   7.727
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.730
   65        1.226   2.599   0.000   3.824
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.446   0.027   0.000   0.473
--------------------------------------------------
tot         43.021  45.901 419.502 508.424
 
    CHARGE:  cpu time      0.1238: real time      0.1250
    FORLOC:  cpu time      0.0326: real time      0.0327
    FORNL :  cpu time      0.5327: real time      0.5378
    STRESS:  cpu time      1.5781: real time      1.5926
    FORCOR:  cpu time      0.0659: real time      0.0664
    FORHAR:  cpu time      0.0263: real time      0.0274
    MIXING:  cpu time      0.0030: real time      0.0031
    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   80187.91311 80220.48460************   -12.41434    -7.27947   -28.55781
  Hartree 87723.61559 87722.22976-86177.92471     0.47349    -4.65622   -12.71291
  E(xc)   -2445.57707 -2445.64118 -2436.40334     0.08064    -0.17736    -0.30883
  Local  ************************181499.62882     7.95740    10.40318    37.18397
  n-local   696.08122   695.85371   593.56825     0.40950     0.34970    -0.13616
  augment  2918.95354  2919.95012  2843.91300    -0.74181     0.24655     0.49894
  Kinetic  6152.24906  6139.83061  6060.88486     4.39159     1.35538     4.43167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.40174   -63.45436   -48.75967     0.15647     0.24176     0.39886
  in kB     -56.53138   -56.57830   -43.47596     0.13952     0.21556     0.35564
  external pressure =      -52.20 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -579.89446762 eV

  energy  without entropy=     -579.87990330  energy(sigma->0) =     -579.88718546
 
 d Force =-0.1542008E-02[-0.287E-02,-0.212E-03]  d Energy =-0.1532142E-02-0.987E-05
 d Force =-0.5823580E+01[-0.584E+01,-0.581E+01]  d Ewald  =-0.5823512E+01-0.674E-04


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


    POTLOK:  cpu time      0.0840: real time      0.0847


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


 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    -4.577582   19.746963    5.108690    3.792432   -9.513839   -7.370294    3.915566   -7.883852    4.622629   -1.961268   -1.127913    5.029834
 65Y    19.731091  -53.814848    1.955218   -8.812819   26.659791   16.507493   -8.486297   25.214883  -18.057314   -1.478440    0.510687    2.296178
 65Z     5.135106    1.900701  -41.790953   -5.668260   13.818143   14.706941    4.317950  -14.797584   16.289242   -0.891971   -0.386331    0.946251
 66X     3.753338   -8.874303   -5.649331   -4.887606    9.775234    6.726456    0.144920   -0.451547   -0.455827    0.500349   -0.240303   -0.805655
 66Y    -9.516397   26.758277   13.761066    9.787902  -27.872896  -15.251126   -0.585112    1.551989    1.864894    0.171130   -0.270120   -0.154140
 66Z    -7.334321   16.618194   14.719504    6.769855  -15.324339  -14.519389    0.829217   -1.827843   -0.971348   -0.129347    0.108285    0.373969
 67X     3.945960   -8.451038    4.236093    0.144147   -0.560512    0.855071   -3.837939    8.243759   -4.383524   -0.201594    0.354684   -0.265329
 67Y    -7.963297   25.237196  -14.819698   -0.481291    1.570400   -1.884517    8.291501  -26.890329   16.797354    0.056348   -0.002284   -0.208345
 67Z     4.664288  -18.051381   16.268406   -0.408412    1.808231   -0.983771   -4.436529   16.798339  -16.140143    0.023495   -0.011601    0.307588
 68X    -1.975038   -1.495918   -0.908307    0.484323    0.208530   -0.103235   -0.180301    0.059732    0.018648   -0.272431   -0.259260   -5.735422
 68Y    -1.107548    0.458336   -0.378236   -0.245092   -0.274979    0.100933    0.347939   -0.006681   -0.013797   -0.254922   -0.455193   -3.081663
 68Z     5.070962    2.278894    0.898178   -0.785657   -0.152249    0.359688   -0.295625   -0.195758    0.328639   -5.747497   -3.097010   -2.955806
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  105.937445 THz   665.624595 2PiTHz 3533.692784 cm-1   438.121870 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325     0.097733   -0.280627   -0.002578  
      3.190844  6.227325  8.941988    -0.212224    0.556375    0.384136  
      3.741459  4.633828  8.986742    -0.153467    0.494754   -0.375750  
      4.829279  5.988423  7.877079    -0.001465    0.003869   -0.000099  
 
   2 f  =  102.428650 THz   643.578187 2PiTHz 3416.651989 cm-1   423.610667 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325    -0.008582   -0.013128    0.195496  
      3.190844  6.227325  8.941988     0.205982   -0.531238   -0.331138  
      3.741459  4.633828  8.986742    -0.175425    0.580590   -0.399116  
      4.829279  5.988423  7.877079    -0.000157    0.001104    0.009331  
 
   3 f  =   46.005399 THz   289.060448 2PiTHz 1534.574936 cm-1   190.262958 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325     0.094564    0.037391   -0.117672  
      3.190844  6.227325  8.941988    -0.036719   -0.209978    0.271830  
      3.741459  4.633828  8.986742    -0.132496    0.163467    0.253715  
      4.829279  5.988423  7.877079    -0.462124   -0.273668   -0.677777  
 
   4 f  =   43.804894 THz   275.234268 2PiTHz 1461.173990 cm-1   181.162404 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325     0.015837   -0.004205   -0.257403  
      3.190844  6.227325  8.941988     0.040698   -0.332607    0.486134  
      3.741459  4.633828  8.986742    -0.176895    0.306773    0.467084  
      4.829279  5.988423  7.877079     0.283663    0.153387    0.370546  
 
   5 f  =   23.611244 THz   148.353822 2PiTHz  787.586326 cm-1    97.648215 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325    -0.097499    0.301315    0.046105  
      3.190844  6.227325  8.941988    -0.443757   -0.336855    0.383968  
      3.741459  4.633828  8.986742     0.433126   -0.077406   -0.388363  
      4.829279  5.988423  7.877079     0.195641   -0.238737   -0.008304  
 
   6 f  =   18.123756 THz   113.874918 2PiTHz  604.543428 cm-1    74.953799 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325     0.201132    0.038931    0.445042  
      3.190844  6.227325  8.941988    -0.542965   -0.106201   -0.057511  
      3.741459  4.633828  8.986742    -0.606582   -0.204896    0.088907  
      4.829279  5.988423  7.877079     0.159609    0.073175   -0.043734  
 
   7 f  =   13.698278 THz    86.068817 2PiTHz  456.925360 cm-1    56.651499 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325     0.137414    0.106635   -0.302925  
      3.190844  6.227325  8.941988     0.317969   -0.139068    0.309668  
      3.741459  4.633828  8.986742    -0.391283   -0.419009   -0.499477  
      4.829279  5.988423  7.877079    -0.122214    0.261766   -0.006203  
 
   8 f  =   13.109862 THz    82.371690 2PiTHz  437.297916 cm-1    54.218007 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325    -0.257033   -0.037779    0.745501  
      3.190844  6.227325  8.941988     0.398570    0.015553    0.426111  
      3.741459  4.633828  8.986742     0.075438   -0.074687    0.062020  
      4.829279  5.988423  7.877079    -0.110713    0.093062    0.005478  
 
   9 f  =    4.292090 THz    26.967998 2PiTHz  143.168716 cm-1    17.750651 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325    -0.037746    0.871621    0.021346  
      3.190844  6.227325  8.941988     0.164088    0.327944   -0.035573  
      3.741459  4.633828  8.986742    -0.184815    0.210553    0.046966  
      4.829279  5.988423  7.877079     0.115494   -0.089812   -0.023635  
 
  10 f/i=    1.505265 THz     9.457859 2PiTHz   50.210238 cm-1     6.225273 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325     0.885920    0.026992    0.167330  
      3.190844  6.227325  8.941988     0.209401   -0.003059    0.042867  
      3.741459  4.633828  8.986742     0.292304    0.017319    0.033126  
      4.829279  5.988423  7.877079     0.209336    0.034244   -0.094283  
 
  11 f/i=    5.096382 THz    32.021511 2PiTHz  169.996996 cm-1    21.076932 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325     0.017062    0.205758    0.016799  
      3.190844  6.227325  8.941988    -0.277420   -0.030004   -0.032654  
      3.741459  4.633828  8.986742     0.250258    0.153313    0.038956  
      4.829279  5.988423  7.877079    -0.356642    0.812222   -0.060106  
 
  12 f/i=   36.421304 THz   228.841805 2PiTHz 1214.883947 cm-1   150.626344 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  
      0.001045  1.574478  4.283022            0           0           0  
      2.725476  1.566973  4.285744            0           0           0  
     -1.361697  3.934665  4.282776            0           0           0  
      1.359688  3.938188  4.282062            0           0           0  
      5.451478  1.575747  4.284856            0           0           0  
      8.177671  1.575503  4.282549            0           0           0  
      4.093274  3.936390  4.286422            0           0           0  
      6.812702  3.935288  4.279652            0           0           0  
     -2.726612  6.291096  4.288482            0           0           0  
     -0.002503  6.291347  4.283126            0           0           0  
     -4.091588  8.656999  4.285222            0           0           0  
     -1.361282  8.657201  4.280450            0           0           0  
      2.724896  6.291614  4.283749            0           0           0  
      5.456465  6.293040  4.282536            0           0           0  
      1.364051  8.652821  4.286174            0           0           0  
      4.089325  8.651813  4.281215            0           0           0  
      1.350058  0.778452  6.339816            0           0           0  
      4.088687  0.793091  6.342956            0           0           0  
      0.002315  3.146536  6.342368            0           0           0  
      2.723611  3.105579  6.334153            0           0           0  
      6.822824  0.793605  6.342128            0           0           0  
      9.538123  0.777398  6.345449            0           0           0  
      5.470963  3.108519  6.342350            0           0           0  
      8.167027  3.152615  6.348262            0           0           0  
     -1.381792  5.500385  6.339526            0           0           0  
      1.361149  5.524378  6.366279            0           0           0  
     -2.735458  7.862223  6.344282            0           0           0  
      0.003539  7.867978  6.339599            0           0           0  
      4.058623  5.500701  6.398627            0           0           0  
      6.834512  5.519037  6.358196            0           0           0  
      2.697899  7.918515  6.334364            0           0           0  
      5.476865  7.885580  6.355236            0           0           0  
      3.499636  5.426633  8.390325    -0.244342   -0.108479   -0.072191  
      3.190844  6.227325  8.941988     0.100492    0.026951   -0.014015  
      3.741459  4.633828  8.986742     0.016328    0.006769   -0.010229  
      4.829279  5.988423  7.877079     0.656260    0.305102   -0.622989  
 
 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: K-POINTS Generated By Q-Robot           

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     26.5563: real time     27.6572
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.608   0.539   6.493   7.640
    2        0.609   0.533   6.501   7.643
    3        0.607   0.539   6.494   7.640
    4        0.604   0.532   6.510   7.646
    5        0.610   0.533   6.502   7.644
    6        0.610   0.537   6.491   7.638
    7        0.604   0.539   6.495   7.639
    8        0.609   0.538   6.496   7.643
    9        0.608   0.536   6.499   7.642
   10        0.606   0.533   6.508   7.647
   11        0.606   0.538   6.497   7.641
   12        0.604   0.538   6.502   7.645
   13        0.604   0.540   6.497   7.640
   14        0.603   0.543   6.490   7.636
   15        0.609   0.532   6.506   7.647
   16        0.609   0.538   6.495   7.643
   17        0.631   0.773   6.570   7.973
   18        0.632   0.774   6.566   7.972
   19        0.631   0.773   6.570   7.974
   20        0.630   0.772   6.562   7.964
   21        0.630   0.768   6.574   7.972
   22        0.630   0.772   6.570   7.972
   23        0.633   0.772   6.565   7.970
   24        0.631   0.772   6.571   7.974
   25        0.631   0.772   6.569   7.972
   26        0.631   0.773   6.566   7.971
   27        0.632   0.776   6.560   7.968
   28        0.632   0.774   6.565   7.972
   29        0.631   0.771   6.568   7.969
   30        0.631   0.774   6.566   7.970
   31        0.632   0.774   6.562   7.969
   32        0.631   0.774   6.564   7.969
   33        0.645   0.807   6.599   8.050
   34        0.647   0.818   6.594   8.058
   35        0.645   0.809   6.599   8.053
   36        0.644   0.803   6.589   8.036
   37        0.647   0.815   6.598   8.060
   38        0.642   0.804   6.603   8.049
   39        0.643   0.802   6.586   8.031
   40        0.644   0.807   6.594   8.045
   41        0.648   0.812   6.596   8.056
   42        0.644   0.813   6.588   8.045
   43        0.648   0.810   6.601   8.059
   44        0.642   0.805   6.597   8.044
   45        0.643   0.802   6.583   8.028
   46        0.641   0.797   6.590   8.028
   47        0.648   0.816   6.599   8.063
   48        0.645   0.806   6.592   8.042
   49        0.631   0.572   6.560   7.762
   50        0.624   0.572   6.544   7.741
   51        0.626   0.548   6.556   7.730
   52        0.620   0.557   6.564   7.741
   53        0.631   0.579   6.557   7.766
   54        0.629   0.567   6.543   7.739
   55        0.627   0.561   6.552   7.741
   56        0.629   0.562   6.545   7.737
   57        0.628   0.566   6.558   7.752
   58        0.597   0.545   6.552   7.695
   59        0.622   0.562   6.558   7.742
   60        0.622   0.567   6.550   7.739
   61        0.621   0.775   6.643   8.039
   62        0.611   0.566   6.550   7.727
   63        0.630   0.563   6.567   7.760
   64        0.611   0.568   6.551   7.730
   65        1.226   2.599   0.000   3.824
   66        0.632   0.084   0.000   0.716
   67        0.631   0.083   0.000   0.714
   68        0.446   0.027   0.000   0.473
--------------------------------------------------
tot         43.021  45.901 419.502 508.424
 

 total amount of memory used by VASP MPI-rank0    86889. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      28306. kBytes
   fftplans  :       4485. kBytes
   grid      :      19825. kBytes
   one-center:        528. kBytes
   wavefun   :       3745. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      704.373
                            User time (sec):      698.842
                          System time (sec):        5.531
                         Elapsed time (sec):      747.984
  
                   Maximum memory used (kb):      434120.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       321513
                          Major page faults:          128
                 Voluntary context switches:        56361
