 vasp.6.4.2 20Jul23 (build Jun 09 2024 21:22:44) complex                        
  
 executed on             LinuxIFC date 2024.09.04  12:24:51
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=  16 cores,    4 groups


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


 INCAR:
   SYSTEM = Generated By Q_robot
   PREC = N
   ISTART = 1
   GGA = PE
   ISPIN = 1
   ENCUT = 500
   NELM = 400
   EDIFF = 1E-05
   LREAL = AUTO
   ALGO = F
   EDIFFG = -0.03
   NSW = 100
   IBRION = 2
   POTIM = 0.10
   ISIF = 2
   ISYM = 2
   LVHAR = F
   LWAVE = F
   LCHARG = F
   LAECHG = F
   LORBIT = 11
   NWRITE = 0
   LSCALAPACK = F
   NCORE = 16
   ISMEAR = 0
   SIGMA = 0.01

 POTCAR:    PAW_PBE Ru_sv 28Jan2005               
 POTCAR:    PAW_PBE Ru_sv 28Jan2005               
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 17.57
 optimisation between [QCUT,QGAM] = [ 11.42, 22.85] = [ 36.54,146.17] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      8    11.423     3.161    0.25E-05    0.13E-05    0.20E-07
   1      8    11.423     4.587    0.10E-03    0.11E-03    0.10E-06
   2      8    11.423    77.526    0.37E-03    0.29E-04    0.84E-07
   2      8    11.423    70.508    0.36E-03    0.29E-04    0.82E-07
   0      9    11.423     3.378    0.19E-04    0.25E-04    0.21E-07
   0      9    11.423    19.373    0.37E-04    0.19E-04    0.27E-07
  PAW_PBE Ru_sv 28Jan2005               :
 energy of atom  1       EATOM=-2594.4689
 kinetic energy error for atom=    0.0182 (will be added to EATOM!!)
 
 
 POSCAR: Ru(001)
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.083  0.167  0.000-  22 2.67  19 2.67  17 2.67  11 2.73   2 2.73   4 2.73  16 2.73   3 2.73
                             6 2.73
   2  0.333  0.167  0.000-  17 2.67  20 2.67  18 2.67  12 2.73  11 2.73   1 2.73   7 2.73   4 2.73
                             5 2.73
   3  0.083  0.417  0.000-  24 2.67  25 2.67  19 2.67   4 2.73   1 2.73   8 2.73  10 2.73   9 2.73
                             6 2.73
   4  0.333  0.417  0.000-  26 2.67  19 2.67  20 2.67   7 2.73   3 2.73   1 2.73   2 2.73  13 2.73
                            10 2.73
   5  0.583  0.167  0.000-  23 2.67  18 2.67  21 2.67   6 2.73  15 2.73   8 2.73  12 2.73   2 2.73
                             7 2.73
   6  0.833  0.167  0.000-  21 2.67  24 2.67  22 2.67   5 2.73  15 2.73  16 2.73   8 2.73   3 2.73
                             1 2.73
   7  0.583  0.417  0.000-  20 2.67  29 2.67  23 2.67   4 2.73   2 2.73   8 2.73  14 2.73  13 2.73
                             5 2.73
   8  0.833  0.417  0.000-  30 2.67  23 2.67  24 2.67   6 2.73   5 2.73   7 2.73   3 2.73   9 2.73
                            14 2.73
   9  0.083  0.667  0.000-  27 2.67  30 2.67  25 2.67  12 2.73  10 2.73  11 2.73   3 2.73   8 2.73
                            14 2.73
  10  0.333  0.667  0.000-  28 2.67  25 2.67  26 2.67  15 2.73   9 2.73  13 2.73  12 2.73   3 2.73
                             4 2.73
  11  0.083  0.917  0.000-  32 2.67  17 2.67  27 2.67   1 2.73   2 2.73  12 2.73   9 2.73  14 2.73
                            16 2.73
  12  0.333  0.917  0.000-  27 2.67  18 2.67  28 2.67   2 2.73   9 2.73   5 2.73  15 2.73  11 2.73
                            10 2.73
  13  0.583  0.667  0.000-  31 2.67  26 2.67  29 2.67  14 2.73  16 2.73  10 2.73  15 2.73   7 2.73
                             4 2.73
  14  0.833  0.667  0.000-  29 2.67  32 2.67  30 2.67  13 2.73  16 2.73   7 2.73  11 2.73   8 2.73
                             9 2.73
  15  0.583  0.917  0.000-  28 2.67  21 2.67  31 2.67   6 2.73   5 2.73  16 2.73  10 2.73  12 2.73
                            13 2.73
  16  0.833  0.917  0.000-  31 2.67  22 2.67  32 2.67  13 2.73  15 2.73   6 2.73  14 2.73   1 2.73
                            11 2.73
  17  0.167  0.083  0.123-  33 2.65  43 2.65  34 2.65  11 2.67   2 2.67   1 2.67  32 2.73  22 2.73
                            18 2.73  27 2.73  19 2.73  20 2.73
  18  0.417  0.083  0.123-  44 2.64  34 2.65  37 2.65  12 2.67   5 2.67   2 2.67  27 2.73  17 2.73
                            21 2.73  28 2.73  20 2.73  23 2.73
  19  0.167  0.333  0.123-  36 2.65  35 2.65  33 2.65   4 2.67   1 2.67   3 2.67  24 2.73  25 2.73
                            26 2.73  22 2.73  20 2.73  17 2.73
  20  0.417  0.333  0.123-  36 2.64  34 2.65  39 2.65   7 2.67   2 2.67   4 2.67  26 2.73  23 2.73
                            29 2.73  18 2.73  19 2.73  17 2.73
  21  0.667  0.083  0.123-  38 2.65  37 2.65  47 2.65   6 2.67  15 2.67   5 2.67  28 2.73  18 2.73
                            31 2.73  23 2.73  22 2.73  24 2.73
  22  0.917  0.083  0.123-  48 2.64  38 2.65  33 2.65  16 2.67   1 2.67   6 2.67  17 2.73  31 2.73
                            24 2.73  19 2.73  32 2.73  21 2.73
  23  0.667  0.333  0.123-  40 2.64  37 2.65  39 2.65   8 2.67   5 2.67   7 2.67  29 2.73  20 2.73
                            30 2.73  18 2.73  21 2.73  24 2.73
  24  0.917  0.333  0.123-  40 2.64  38 2.65  35 2.65   3 2.67   6 2.67   8 2.67  19 2.73  25 2.73
                            30 2.73  22 2.73  21 2.73  23 2.73
  25  0.167  0.583  0.123-  35 2.65  41 2.65  42 2.65   3 2.67  10 2.67   9 2.67  24 2.73  30 2.73
                            19 2.73  26 2.73  27 2.73  28 2.73
  26  0.417  0.583  0.123-  36 2.64  42 2.65  45 2.65   4 2.67  13 2.67  10 2.67  20 2.73  19 2.73
                            25 2.73  28 2.73  29 2.73  31 2.73
  27  0.167  0.833  0.123-  44 2.64  43 2.65  41 2.65  12 2.67   9 2.67  11 2.67  32 2.73  18 2.73
                            17 2.73  28 2.73  25 2.73  30 2.73
  28  0.417  0.833  0.123-  44 2.64  47 2.65  42 2.65  15 2.67  10 2.67  12 2.67  21 2.73  31 2.73
                            27 2.73  18 2.73  26 2.73  25 2.73
  29  0.667  0.583  0.123-  39 2.65  46 2.65  45 2.65  14 2.67   7 2.67  13 2.67  23 2.73  20 2.73
                            30 2.73  26 2.73  31 2.73  32 2.73
  30  0.917  0.583  0.123-  40 2.64  41 2.65  46 2.65   8 2.67   9 2.67  14 2.67  25 2.73  23 2.73
                            24 2.73  29 2.73  32 2.73  27 2.73
  31  0.667  0.833  0.123-  48 2.64  47 2.65  45 2.65  16 2.67  13 2.67  15 2.67  22 2.73  28 2.73
                            21 2.73  29 2.73  26 2.73  32 2.73
  32  0.917  0.833  0.123-  48 2.64  43 2.65  46 2.65  11 2.67  14 2.67  16 2.67  17 2.73  27 2.73
                            22 2.73  30 2.73  31 2.73  29 2.73
  33  0.083  0.167  0.245-  49 2.59  54 2.60  51 2.60  17 2.65  19 2.65  22 2.65  43 2.72  34 2.72
                            35 2.73  38 2.73  36 2.73  48 2.73
  34  0.333  0.167  0.245-  52 2.57  50 2.59  49 2.59  20 2.65  17 2.65  18 2.65  36 2.72  33 2.72
                            39 2.72  43 2.73  44 2.73  37 2.73
  35  0.083  0.417  0.245-  57 2.59  56 2.60  51 2.60  25 2.65  19 2.65  24 2.65  42 2.72  41 2.72
                            33 2.73  38 2.73  40 2.73  36 2.73
  36  0.334  0.417  0.245-  51 2.59  58 2.60  52 2.60  20 2.64  26 2.64  19 2.65  39 2.72  45 2.72
                            34 2.72  42 2.72  33 2.73  35 2.73
  37  0.584  0.167  0.245-  55 2.57  50 2.59  53 2.59  23 2.65  21 2.65  18 2.65  38 2.72  40 2.72
                            39 2.72  47 2.73  44 2.73  34 2.73
  38  0.833  0.167  0.245-  53 2.59  56 2.60  54 2.60  21 2.65  22 2.65  24 2.65  37 2.72  47 2.72
                            33 2.73  35 2.73  40 2.73  48 2.73
  39  0.583  0.416  0.245-  52 2.61  55 2.61  61 2.65  23 2.65  20 2.65  29 2.65  36 2.72  34 2.72
                            40 2.72  37 2.72  45 2.73  46 2.73
  40  0.833  0.417  0.245-  56 2.59  55 2.60  62 2.60  30 2.64  23 2.64  24 2.64  46 2.72  39 2.72
                            41 2.72  37 2.72  35 2.73  38 2.73
  41  0.083  0.666  0.245-  62 2.57  59 2.59  57 2.59  30 2.65  25 2.65  27 2.65  35 2.72  40 2.72
                            46 2.72  42 2.73  44 2.73  43 2.73
  42  0.333  0.666  0.245-  58 2.57  60 2.59  57 2.59  26 2.65  25 2.65  28 2.65  35 2.72  45 2.72
                            36 2.72  41 2.73  44 2.73  47 2.73
  43  0.083  0.917  0.245-  64 2.57  59 2.59  49 2.60  32 2.65  17 2.65  27 2.65  33 2.72  48 2.72
                            46 2.72  34 2.73  44 2.73  41 2.73
  44  0.333  0.917  0.245-  59 2.61  50 2.61  60 2.61  28 2.64  18 2.64  27 2.64  41 2.73  37 2.73
                            43 2.73  47 2.73  42 2.73  34 2.73
  45  0.583  0.667  0.245-  58 2.61  63 2.61  61 2.65  31 2.65  26 2.65  29 2.65  48 2.72  36 2.72
                            42 2.72  47 2.72  39 2.73  46 2.73
  46  0.834  0.667  0.245-  64 2.61  62 2.61  61 2.65  30 2.65  32 2.65  29 2.65  48 2.72  40 2.72
                            43 2.72  41 2.72  45 2.73  39 2.73
  47  0.584  0.917  0.245-  63 2.57  60 2.59  53 2.59  31 2.65  21 2.65  28 2.65  38 2.72  48 2.72
                            45 2.72  37 2.73  44 2.73  42 2.73
  48  0.833  0.916  0.245-  54 2.59  63 2.60  64 2.60  32 2.64  31 2.64  22 2.64  46 2.72  45 2.72
                            47 2.72  43 2.72  38 2.73  33 2.73
  49  0.167  0.084  0.363-  33 2.59  34 2.59  43 2.60  64 2.69  52 2.69  51 2.72  54 2.72  59 2.73
                            50 2.73
  50  0.418  0.086  0.363-  37 2.59  34 2.59  44 2.61  55 2.69  52 2.69  53 2.73  49 2.73  59 2.76
                            60 2.76
  51  0.169  0.335  0.363-  36 2.59  33 2.60  35 2.60  58 2.69  52 2.69  49 2.72  57 2.72  56 2.77
                            54 2.77
  52  0.413  0.330  0.363-  34 2.57  36 2.60  39 2.61  51 2.69  49 2.69  50 2.69  58 2.76  55 2.76
                            61 2.76
  53  0.667  0.084  0.363-  38 2.59  37 2.59  47 2.59  55 2.69  63 2.69  56 2.72  54 2.72  50 2.73
                            60 2.73
  54  0.915  0.081  0.363-  48 2.59  33 2.60  38 2.60  64 2.69  63 2.69  49 2.72  53 2.72  56 2.77
                            51 2.77
  55  0.667  0.330  0.363-  37 2.57  40 2.60  39 2.61  56 2.69  53 2.69  50 2.69  62 2.76  52 2.76
                            61 2.76
  56  0.915  0.335  0.363-  40 2.59  38 2.60  35 2.60  62 2.69  55 2.69  53 2.72  57 2.72  51 2.77
                            54 2.77
  57  0.167  0.583  0.363-  35 2.59  42 2.59  41 2.59  62 2.69  58 2.69  51 2.72  56 2.72  60 2.73
                            59 2.73
  58  0.413  0.583  0.363-  42 2.57  36 2.60  45 2.61  51 2.69  57 2.69  60 2.69  52 2.76  63 2.76
                            61 2.76
  59  0.164  0.832  0.363-  41 2.59  43 2.59  44 2.61  64 2.69  62 2.69  57 2.73  49 2.73  50 2.76
                            60 2.76
  60  0.418  0.832  0.363-  47 2.59  42 2.59  44 2.61  63 2.69  58 2.69  53 2.73  57 2.73  50 2.76
                            59 2.76
  61  0.667  0.583  0.367-  46 2.65  39 2.65  45 2.65  62 2.76  63 2.76  64 2.76  55 2.76  52 2.76
                            58 2.76
  62  0.920  0.583  0.363-  41 2.57  40 2.60  46 2.61  56 2.69  57 2.69  59 2.69  55 2.76  61 2.76
                            64 2.76
  63  0.667  0.837  0.363-  47 2.57  48 2.60  45 2.61  54 2.69  60 2.69  53 2.69  64 2.76  58 2.76
                            61 2.76
  64  0.920  0.837  0.363-  43 2.57  48 2.60  46 2.61  54 2.69  49 2.69  59 2.69  63 2.76  61 2.76
                            62 2.76
 
  LATTYP: Found a hexagonal cell.
 ALAT       =    10.9034004211
 C/A-ratio  =     1.6006841223
  
  Lattice vectors:
  
 A1 = (  10.9034004211,   0.0000000000,   0.0000000000)
 A2 = (  -5.4517002106,   9.4426217523,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  17.4528999329)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1796.8927

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

  length of vectors
    10.903400421 10.903400421 17.452899933     0.105902791  0.105902791  0.057297068

  position of ions in fractional coordinates (direct lattice)
     0.083330003  0.166669999  0.000000000
     0.333329992  0.166669999  0.000000000
     0.083329998  0.416670010  0.000000000
     0.333329998  0.416670010  0.000000000
     0.583330014  0.166669999  0.000000000
     0.833329926  0.166669999  0.000000000
     0.583329976  0.416670010  0.000000000
     0.833329976  0.416670010  0.000000000
     0.083330016  0.666670047  0.000000000
     0.333330016  0.666670047  0.000000000
     0.083329987  0.916670033  0.000000000
     0.333329987  0.916670033  0.000000000
     0.583330016  0.666670047  0.000000000
     0.833329950  0.666670047  0.000000000
     0.583329987  0.916670033  0.000000000
     0.833329944  0.916670033  0.000000000
     0.166669997  0.083330000  0.123239998
     0.416669986  0.083330000  0.123239998
     0.166670009  0.333330024  0.123239998
     0.416670019  0.333330024  0.123239998
     0.666669986  0.083330000  0.123239998
     0.916670029  0.083330000  0.123239998
     0.666669998  0.333330024  0.123239998
     0.916670085  0.333330024  0.123239998
     0.166669989  0.583329985  0.123239998
     0.416670000  0.583329985  0.123239998
     0.166670040  0.833330022  0.123239998
     0.416670040  0.833330022  0.123239998
     0.666670022  0.583329985  0.123239998
     0.916670022  0.583329985  0.123239998
     0.666670040  0.833330022  0.123239998
     0.916670084  0.833330022  0.123239998
     0.083426541  0.166601375  0.245123960
     0.333281981  0.166902307  0.245248647
     0.083431549  0.416793350  0.245116785
     0.333792364  0.416848153  0.244865602
     0.583668175  0.166862464  0.245235869
     0.833210902  0.166580077  0.245115738
     0.583210150  0.416409367  0.245331269
     0.833161895  0.416867632  0.244831512
     0.083142913  0.666341141  0.245241125
     0.333266654  0.666315672  0.245248022
     0.083136942  0.916760461  0.245237798
     0.333356401  0.916648123  0.244937180
     0.583224500  0.666781700  0.245342008
     0.833609507  0.666795846  0.245324042
     0.583682005  0.916738604  0.245247776
     0.833140189  0.916224875  0.244846256
     0.166518845  0.083538324  0.363428471
     0.417868258  0.085625815  0.363203839
     0.169185398  0.334568785  0.363426231
     0.413326428  0.329955488  0.363253852
     0.667067693  0.083517029  0.363416759
     0.915460852  0.080825532  0.363419956
     0.666729142  0.329886520  0.363192937
     0.915461471  0.334546791  0.363416905
     0.166512799  0.582947001  0.363421220
     0.413307705  0.583259088  0.363230672
     0.164387404  0.832176766  0.363199341
     0.417870509  0.832152728  0.363205137
     0.666809941  0.583356423  0.367212739
     0.920130006  0.583282745  0.363206452
     0.666743396  0.836711265  0.363229270
     0.920152390  0.836791071  0.363210400

  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

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

 
 
 KPOINTS: Kpoints                                 

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

 Generating k-lattice:

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

  Length of vectors
     0.035300930  0.035300930  0.057297068

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=    616
   number of dos      NEDOS =    301   number of ions     NIONS =     64
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 345600
   max r-space proj   IRMAX =   1861   max aug-charges    IRDMAX=   6234
   dimension x,y,z NGX =    60 NGY =   60 NGZ =   96
   dimension x,y,z NGXF=   120 NGYF=  120 NGZF=  192
   support grid    NGXF=   120 NGYF=  120 NGZF=  192
   ions per type =              64
   NGX,Y,Z   is equivalent  to a cutoff of   9.15,  9.15,  9.14 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.30, 18.30, 18.29 a.u.

 SYSTEM =  Generated By Q_robot                    
 POSCAR =  Ru(001)                                 

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = n         normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  19.88 19.88 31.82*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  556.5 eV  augmentation charge cutoff
   NELM   =    400;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+47 mass=  -0.272E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 101.07
  Ionic Valenz
   ZVAL   =  16.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =    1024.0000    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 =  0.41E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.08       189.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.357274  2.564875 25.064542  1.842192
  Thomas-Fermi vector in A             =   2.484206
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          104
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    10.903400421 10.903400421 17.452899933     0.105902791  0.105902791  0.057297068


 
 k-points in units of 2pi/SCALE and weight: Kpoints                                 
   0.00000000  0.00000000  0.00000000       0.111
   0.03057150  0.01765047  0.00000000       0.222
   0.00000000  0.03530093  0.00000000       0.222
  -0.03057150  0.01765047  0.00000000       0.222
   0.03057150  0.05295140  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Kpoints                                 
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333  0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.08333000  0.16667000  0.00000000
   0.33332999  0.16667000  0.00000000
   0.08333000  0.41667001  0.00000000
   0.33333000  0.41667001  0.00000000
   0.58333001  0.16667000  0.00000000
   0.83332993  0.16667000  0.00000000
   0.58332998  0.41667001  0.00000000
   0.83332998  0.41667001  0.00000000
   0.08333002  0.66667005  0.00000000
   0.33333002  0.66667005  0.00000000
   0.08332999  0.91667003  0.00000000
   0.33332999  0.91667003  0.00000000
   0.58333002  0.66667005  0.00000000
   0.83332995  0.66667005  0.00000000
   0.58332999  0.91667003  0.00000000
   0.83332994  0.91667003  0.00000000
   0.16667000  0.08333000  0.12324000
   0.41666999  0.08333000  0.12324000
   0.16667001  0.33333002  0.12324000
   0.41667002  0.33333002  0.12324000
   0.66666999  0.08333000  0.12324000
   0.91667003  0.08333000  0.12324000
   0.66667000  0.33333002  0.12324000
   0.91667008  0.33333002  0.12324000
   0.16666999  0.58332998  0.12324000
   0.41667000  0.58332998  0.12324000
   0.16667004  0.83333002  0.12324000
   0.41667004  0.83333002  0.12324000
   0.66667002  0.58332998  0.12324000
   0.91667002  0.58332998  0.12324000
   0.66667004  0.83333002  0.12324000
   0.91667008  0.83333002  0.12324000
   0.08342654  0.16660138  0.24512396
   0.33328198  0.16690231  0.24524865
   0.08343155  0.41679335  0.24511678
   0.33379236  0.41684815  0.24486560
   0.58366817  0.16686246  0.24523587
   0.83321090  0.16658008  0.24511574
   0.58321015  0.41640937  0.24533127
   0.83316190  0.41686763  0.24483151
   0.08314291  0.66634114  0.24524112
   0.33326665  0.66631567  0.24524802
   0.08313694  0.91676046  0.24523780
   0.33335640  0.91664812  0.24493718
   0.58322450  0.66678170  0.24534201
   0.83360951  0.66679585  0.24532404
   0.58368201  0.91673860  0.24524778
   0.83314019  0.91622487  0.24484626
   0.16651885  0.08353832  0.36342847
   0.41786826  0.08562582  0.36320384
   0.16918540  0.33456879  0.36342623
   0.41332643  0.32995549  0.36325385
   0.66706769  0.08351703  0.36341676
   0.91546085  0.08082553  0.36341996
   0.66672914  0.32988652  0.36319294
   0.91546147  0.33454679  0.36341690
   0.16651280  0.58294700  0.36342122
   0.41330770  0.58325909  0.36323067
   0.16438740  0.83217677  0.36319934
   0.41787051  0.83215273  0.36320514
   0.66680994  0.58335642  0.36721274
   0.92013001  0.58328275  0.36320645
   0.66674340  0.83671127  0.36322927
   0.92015239  0.83679107  0.36321040
 
 position of ions in cartesian coordinates  (Angst):
  -0.00005448  1.57380176  0.00000000
   2.72579551  1.57380176  0.00000000
  -1.36297965  3.93445730  0.00000000
   1.36287046  3.93445730  0.00000000
   5.45164585  1.57380176  0.00000000
   8.17749500  1.57380176  0.00000000
   4.08872032  3.93445730  0.00000000
   6.81457043  3.93445730  0.00000000
  -2.72590470  6.29511309  0.00000000
  -0.00005460  6.29511309  0.00000000
  -4.08883000  8.65576839  0.00000000
  -1.36297989  8.65576839  0.00000000
   2.72579551  6.29511309  0.00000000
   5.45164489  6.29511309  0.00000000
   1.36287021  8.65576839  0.00000000
   4.08871985  8.65576839  0.00000000
   1.36297954  0.78685367  2.15089535
   4.08882952  0.78685367  2.15089535
   0.00005448  3.14750934  2.15089535
   2.72590470  3.14750934  2.15089535
   6.81467963  0.78685367  2.15089535
   9.54053020  0.78685367  2.15089535
   5.45175457  3.14750934  2.15089535
   8.17760563  3.14750934  2.15089535
  -1.36287057  5.50816441  2.15089535
   1.36297965  5.50816441  2.15089535
  -2.72579527  7.86882019  2.15089535
   0.00005483  7.86882019  2.15089535
   4.08883000  5.50816441  2.15089535
   6.81468010  5.50816441  2.15089535
   2.72590494  7.86882019  2.15089535
   5.45175552  7.86882019  2.15089535
   0.00137223  1.57315377  4.27812395
   2.72400555  1.57599535  4.28030009
  -1.36254481  3.93562195  4.27799871
   1.36694064  3.93613944  4.27361485
   5.45428369  1.57561914  4.28007709
   8.17668745  1.57295266  4.27798045
   4.08883476  3.93199615  4.28174209
   6.81166040  3.93632337  4.27301988
  -2.72615166  6.29200735  4.28016881
   0.00118649  6.29176686  4.28028919
  -4.09142783  8.65662227  4.28011075
  -1.36257244  8.65556150  4.27486409
   2.72403633  6.29616738  4.28192952
   5.45400720  6.29630096  4.28161596
   1.36633458  8.65641588  4.28028490
   4.08907774  8.65156493  4.27327720
   1.36019574  0.78882080  6.34288074
   4.08937867  0.80853218  6.33896025
   0.02072743  3.15920649  6.34284164
   2.70784515  3.11564487  6.33983313
   6.81799636  0.78861971  6.34267633
   9.54099967  0.76320493  6.34273212
   5.47117240  3.11499363  6.33876998
   8.15779418  3.15899881  6.34267888
  -1.36249657  5.50454803  6.34275418
   1.32670571  5.50749495  6.33942857
  -2.74439655  7.85793043  6.33888175
   0.01956228  7.85770345  6.33898291
   4.09021145  5.50841405  6.40892719
   6.85266323  5.50771834  6.33900586
   2.70827124  7.90074799  6.33940411
   5.47085590  7.90150156  6.33907477
 


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


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

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

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


 real space projection operators:
  total allocation   :      15730.03 KBytes
  max/ min on nodes  :       1276.03        656.86


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


 total amount of memory used by VASP MPI-rank0    74779. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3092. kBytes
   fftplans  :       2253. kBytes
   grid      :       3152. kBytes
   one-center:         62. kBytes
   wavefun   :      36220. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 39   NGZ = 63
  (NGX  =120   NGY  =120   NGZ  =192)
  gives a total of  95823 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1024.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          150
 Maximum index for augmentation-charges          277 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0029: real time      0.0029


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




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


    POTLOK:  cpu time      0.0505: real time      0.0666
    SETDIJ:  cpu time      0.0076: real time      0.0080
     EDDAV:  cpu time     24.8035: real time     25.3624
       DOS:  cpu time      0.0210: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time     24.8827: real time     25.4583

 eigenvalue-minimisations  :  7520
 total energy-change (2. order) : 0.1588769E+05  (-0.6703002E+05)
 number of electron    1024.0000000 magnetization 
 augmentation part     1024.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -391143.13441114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5505.27077157
  PAW double counting   =    138940.43708038  -135813.99692911
  entropy T*S    EENTRO =        -0.00219260
  eigenvalues    EBANDS =     -5551.14733329
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     15887.68677919 eV

  energy without entropy =    15887.68897179  energy(sigma->0) =    15887.68787549


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




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


     EDDAV:  cpu time     24.5262: real time     25.1770
       DOS:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     24.5458: real time     25.1966

 eigenvalue-minimisations  :  6888
 total energy-change (2. order) :-0.1570800E+05  (-0.1533464E+05)
 number of electron    1024.0000000 magnetization 
 augmentation part     1024.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -391143.13441114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5505.27077157
  PAW double counting   =    138940.43708038  -135813.99692911
  entropy T*S    EENTRO =        -0.00475810
  eigenvalues    EBANDS =    -21259.14033721
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       179.69120976 eV

  energy without entropy =      179.69596787  energy(sigma->0) =      179.69358882


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




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


     EDDAV:  cpu time     23.7171: real time     23.9490
       DOS:  cpu time      0.0163: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time     23.7334: real time     23.9654

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) :-0.7394608E+03  (-0.6783908E+03)
 number of electron    1024.0000000 magnetization 
 augmentation part     1024.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -391143.13441114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5505.27077157
  PAW double counting   =    138940.43708038  -135813.99692911
  entropy T*S    EENTRO =        -0.00196392
  eigenvalues    EBANDS =    -21998.60396698
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.76962582 eV

  energy without entropy =     -559.76766191  energy(sigma->0) =     -559.76864386


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




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


     EDDAV:  cpu time     25.9529: real time     26.2804
       DOS:  cpu time      0.0164: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time     25.9693: real time     26.2969

 eigenvalue-minimisations  :  8104
 total energy-change (2. order) :-0.4039418E+02  (-0.3744372E+02)
 number of electron    1024.0000000 magnetization 
 augmentation part     1024.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -391143.13441114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5505.27077157
  PAW double counting   =    138940.43708038  -135813.99692911
  entropy T*S    EENTRO =        -0.00296331
  eigenvalues    EBANDS =    -22038.99714558
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.16380381 eV

  energy without entropy =     -600.16084050  energy(sigma->0) =     -600.16232216


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




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


     EDDAV:  cpu time     25.3555: real time     25.5354
       DOS:  cpu time      0.0227: real time      0.0228
    CHARGE:  cpu time      0.2491: real time      0.2619
    MIXING:  cpu time      0.0056: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time     25.6329: real time     25.8260

 eigenvalue-minimisations  :  8064
 total energy-change (2. order) :-0.1739682E+01  (-0.1670533E+01)
 number of electron    1024.0001537 magnetization 
 augmentation part      236.2811019 magnetization 

 Broyden mixing:
  rms(total) = 0.13222E+02    rms(broyden)= 0.13222E+02
  rms(prec ) = 0.13405E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -391143.13441114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5505.27077157
  PAW double counting   =    138940.43708038  -135813.99692911
  entropy T*S    EENTRO =        -0.00315838
  eigenvalues    EBANDS =    -22040.73663210
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -601.90348541 eV

  energy without entropy =     -601.90032703  energy(sigma->0) =     -601.90190622


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




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


    POTLOK:  cpu time      0.0367: real time      0.0373
    SETDIJ:  cpu time      0.0051: real time      0.0052
    EDDIAG:  cpu time      4.1452: real time      4.6488
  RMM-DIIS:  cpu time      4.6039: real time      4.6404
    ORTHCH:  cpu time      1.0995: real time      1.1055
       DOS:  cpu time      0.0151: real time      0.0152
    CHARGE:  cpu time      0.2452: real time      0.2464
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.1533: real time     10.7014

 eigenvalue-minimisations  :  6180
 total energy-change (2. order) : 0.3025238E+02  (-0.1369319E+02)
 number of electron    1024.0001556 magnetization 
 augmentation part      245.4185403 magnetization 

 Broyden mixing:
  rms(total) = 0.39664E+01    rms(broyden)= 0.39662E+01
  rms(prec ) = 0.48899E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2090
  1.2090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390405.39920389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5444.28510522
  PAW double counting   =    156740.96200268  -153774.31524856
  entropy T*S    EENTRO =        -0.01376591
  eigenvalues    EBANDS =    -22527.42978651
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -571.65110358 eV

  energy without entropy =     -571.63733767  energy(sigma->0) =     -571.64422063


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




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


    POTLOK:  cpu time      0.0297: real time      0.0380
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.0335: real time      4.5558
  RMM-DIIS:  cpu time      5.6320: real time     19.5008
    ORTHCH:  cpu time      1.1200: real time      1.1261
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.2457: real time      0.2469
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     11.0693: real time     25.4759

 eigenvalue-minimisations  :  7919
 total energy-change (2. order) :-0.2127868E+03  (-0.2333994E+02)
 number of electron    1024.0001634 magnetization 
 augmentation part      254.2698512 magnetization 

 Broyden mixing:
  rms(total) = 0.10683E+02    rms(broyden)= 0.10683E+02
  rms(prec ) = 0.18307E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  1.2947  0.2070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -389396.82590619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.94678297
  PAW double counting   =    162236.57693318  -159304.75378359
  entropy T*S    EENTRO =        -0.00622872
  eigenvalues    EBANDS =    -23701.63550243
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -784.43791142 eV

  energy without entropy =     -784.43168270  energy(sigma->0) =     -784.43479706


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




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


    POTLOK:  cpu time      0.0312: real time      0.0379
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.0957: real time      4.1269
  RMM-DIIS:  cpu time      4.9201: real time      4.9605
    ORTHCH:  cpu time      1.1078: real time      1.1143
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2560: real time      0.2573
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.4187: real time     10.5048

 eigenvalue-minimisations  :  6557
 total energy-change (2. order) : 0.1781255E+03  (-0.7805353E+01)
 number of electron    1024.0001621 magnetization 
 augmentation part      249.6037852 magnetization 

 Broyden mixing:
  rms(total) = 0.52426E+01    rms(broyden)= 0.52414E+01
  rms(prec ) = 0.11208E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  1.2969  0.2248  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390151.02432535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5432.27141734
  PAW double counting   =    163660.09947325  -160722.91813963
  entropy T*S    EENTRO =        -0.00280436
  eigenvalues    EBANDS =    -22774.99785251
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -606.31243790 eV

  energy without entropy =     -606.30963354  energy(sigma->0) =     -606.31103572


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




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


    POTLOK:  cpu time      0.0319: real time      0.0367
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.2683: real time      4.2912
  RMM-DIIS:  cpu time      5.2765: real time      5.3159
    ORTHCH:  cpu time      1.1532: real time      1.1598
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      0.2937: real time      0.2952
    MIXING:  cpu time      0.0181: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time     11.0634: real time     11.1386

 eigenvalue-minimisations  :  6941
 total energy-change (2. order) : 0.4625597E+02  (-0.2128930E+01)
 number of electron    1024.0001597 magnetization 
 augmentation part      247.7064342 magnetization 

 Broyden mixing:
  rms(total) = 0.88233E+00    rms(broyden)= 0.88025E+00
  rms(prec ) = 0.11280E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5489
  1.2992  0.5914  0.2010  0.1039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390309.35796023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5432.61199140
  PAW double counting   =    163931.25384744  -160991.85627604
  entropy T*S    EENTRO =        -0.00977495
  eigenvalues    EBANDS =    -22572.95808645
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -560.05646546 eV

  energy without entropy =     -560.04669051  energy(sigma->0) =     -560.05157798


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




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


    POTLOK:  cpu time      0.0505: real time      0.0554
    SETDIJ:  cpu time      0.0058: real time      0.0058
    EDDIAG:  cpu time      4.3560: real time      4.3797
  RMM-DIIS:  cpu time      5.8463: real time      5.8895
    ORTHCH:  cpu time      1.1023: real time      1.1087
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.2515: real time      0.2529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     11.6172: real time     11.6969

 eigenvalue-minimisations  :  7728
 total energy-change (2. order) :-0.4816642E+00  (-0.5722884E+00)
 number of electron    1024.0001589 magnetization 
 augmentation part      247.9391078 magnetization 

 Broyden mixing:
  rms(total) = 0.90535E+00    rms(broyden)= 0.90524E+00
  rms(prec ) = 0.12202E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5250
  1.2894  0.7379  0.1016  0.1917  0.3044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390289.21781490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.81842156
  PAW double counting   =    164413.86919542  -161474.14687736
  entropy T*S    EENTRO =        -0.00722554
  eigenvalues    EBANDS =    -22593.11362226
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -560.53812971 eV

  energy without entropy =     -560.53090417  energy(sigma->0) =     -560.53451694


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




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


    POTLOK:  cpu time      0.0475: real time      0.0548
    SETDIJ:  cpu time      0.0043: real time      0.0043
    EDDIAG:  cpu time      4.2435: real time      4.2679
  RMM-DIIS:  cpu time      5.0662: real time      5.1080
    ORTHCH:  cpu time      1.0962: real time      1.1029
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.2469: real time      0.2482
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.7078: real time     10.7894

 eigenvalue-minimisations  :  6703
 total energy-change (2. order) : 0.8281444E+00  (-0.1416794E+00)
 number of electron    1024.0001598 magnetization 
 augmentation part      247.9961647 magnetization 

 Broyden mixing:
  rms(total) = 0.40038E+00    rms(broyden)= 0.40029E+00
  rms(prec ) = 0.46685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  1.2746  1.2746  0.9517  0.1010  0.2019  0.2324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390284.47965837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.41223237
  PAW double counting   =    164709.02956542  -161768.65733125
  entropy T*S    EENTRO =        -0.00280521
  eigenvalues    EBANDS =    -22597.27178162
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.70998529 eV

  energy without entropy =     -559.70718008  energy(sigma->0) =     -559.70858268


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




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


    POTLOK:  cpu time      0.0368: real time      0.0375
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2098: real time      4.2321
  RMM-DIIS:  cpu time      5.8331: real time      5.8836
    ORTHCH:  cpu time      1.1180: real time      1.1241
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2437: real time      0.2464
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     11.4493: real time     11.5316

 eigenvalue-minimisations  :  7576
 total energy-change (2. order) :-0.4261866E+00  (-0.8793637E-01)
 number of electron    1024.0001596 magnetization 
 augmentation part      248.0854052 magnetization 

 Broyden mixing:
  rms(total) = 0.65609E+00    rms(broyden)= 0.65604E+00
  rms(prec ) = 0.90851E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6642
  1.5101  1.5101  0.8830  0.1010  0.2500  0.1977  0.1977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390320.49676701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.00609799
  PAW double counting   =    165104.52482560  -162161.94321979
  entropy T*S    EENTRO =        -0.00737594
  eigenvalues    EBANDS =    -22563.47952609
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -560.13617186 eV

  energy without entropy =     -560.12879592  energy(sigma->0) =     -560.13248389


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




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


    POTLOK:  cpu time      0.0332: real time      0.0390
    SETDIJ:  cpu time      0.0039: real time      0.0039
    EDDIAG:  cpu time      4.1503: real time      4.1811
  RMM-DIIS:  cpu time      5.1534: real time      5.1958
    ORTHCH:  cpu time      1.0904: real time      1.0996
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.2466: real time      0.2478
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.6834: real time     10.7726

 eigenvalue-minimisations  :  6777
 total energy-change (2. order) : 0.5312511E+00  (-0.4321284E-01)
 number of electron    1024.0001593 magnetization 
 augmentation part      248.0494746 magnetization 

 Broyden mixing:
  rms(total) = 0.13249E+00    rms(broyden)= 0.13235E+00
  rms(prec ) = 0.16528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  1.9490  1.4076  0.8724  0.8724  0.1011  0.2408  0.2011  0.1850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390350.40496429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5430.91309621
  PAW double counting   =    165367.64617441  -162423.24440809
  entropy T*S    EENTRO =        -0.00361666
  eigenvalues    EBANDS =    -22534.77099572
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.60492078 eV

  energy without entropy =     -559.60130412  energy(sigma->0) =     -559.60311245


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




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


    POTLOK:  cpu time      0.0316: real time      0.0371
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.2034: real time      4.2320
  RMM-DIIS:  cpu time      5.8796: real time      5.9261
    ORTHCH:  cpu time      1.1065: real time      1.1142
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2443: real time      0.2455
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     11.4734: real time     11.5629

 eigenvalue-minimisations  :  7772
 total energy-change (2. order) :-0.2619744E-01  (-0.1760402E-01)
 number of electron    1024.0001593 magnetization 
 augmentation part      247.9943860 magnetization 

 Broyden mixing:
  rms(total) = 0.18395E+00    rms(broyden)= 0.18393E+00
  rms(prec ) = 0.23750E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  2.2328  1.3013  1.0065  1.0065  0.1011  0.2779  0.2386  0.1990  0.1862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390393.38878948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.08942102
  PAW double counting   =    165558.87487709  -162612.85152025
  entropy T*S    EENTRO =        -0.00410909
  eigenvalues    EBANDS =    -22493.61079088
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.63111822 eV

  energy without entropy =     -559.62700913  energy(sigma->0) =     -559.62906368


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




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


    POTLOK:  cpu time      0.0311: real time      0.0370
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2317: real time      4.2547
  RMM-DIIS:  cpu time      5.3495: real time      5.3888
    ORTHCH:  cpu time      1.1428: real time      1.1498
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.2438: real time      0.2452
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     11.0078: real time     11.0845

 eigenvalue-minimisations  :  7044
 total energy-change (2. order) : 0.3954655E-01  (-0.7117379E-02)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9610075 magnetization 

 Broyden mixing:
  rms(total) = 0.79460E-01    rms(broyden)= 0.79437E-01
  rms(prec ) = 0.11174E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  2.2600  1.2496  1.0672  1.0672  0.4208  0.1011  0.1844  0.2004  0.2429  0.2429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390420.92823574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.19739706
  PAW double counting   =    165661.68465583  -162714.85758763
  entropy T*S    EENTRO =        -0.00351192
  eigenvalues    EBANDS =    -22466.94408263
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.59157167 eV

  energy without entropy =     -559.58805975  energy(sigma->0) =     -559.58981571


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




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


    POTLOK:  cpu time      0.0321: real time      0.0374
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2270: real time      4.2528
  RMM-DIIS:  cpu time      5.9016: real time      5.9484
    ORTHCH:  cpu time      1.1990: real time      1.2064
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.2428: real time      0.2439
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     11.6103: real time     11.6968

 eigenvalue-minimisations  :  7822
 total energy-change (2. order) : 0.3570301E-02  (-0.3070058E-02)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9578038 magnetization 

 Broyden mixing:
  rms(total) = 0.59737E-01    rms(broyden)= 0.59730E-01
  rms(prec ) = 0.82939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  2.2578  1.3907  1.3907  0.9132  0.9132  0.1011  0.2818  0.2410  0.1996  0.1861
  0.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390430.62448428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.20739730
  PAW double counting   =    165682.56833261  -162735.65926909
  entropy T*S    EENTRO =        -0.00343458
  eigenvalues    EBANDS =    -22457.33633669
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58800137 eV

  energy without entropy =     -559.58456678  energy(sigma->0) =     -559.58628407


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




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


    POTLOK:  cpu time      0.0393: real time      0.0401
    SETDIJ:  cpu time      0.0052: real time      0.0052
    EDDIAG:  cpu time      4.1983: real time      4.2211
  RMM-DIIS:  cpu time      5.6823: real time      5.7230
    ORTHCH:  cpu time      1.1273: real time      1.1330
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.2438: real time      0.2449
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     11.3016: real time     11.3729

 eigenvalue-minimisations  :  7539
 total energy-change (2. order) : 0.5587983E-02  (-0.1141829E-02)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9563287 magnetization 

 Broyden mixing:
  rms(total) = 0.29791E-01    rms(broyden)= 0.29787E-01
  rms(prec ) = 0.42226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  2.2350  1.4624  1.4624  0.8911  0.8911  0.5225  0.1011  0.2783  0.2394  0.2009
  0.1895  0.1818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390450.23153980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.21419327
  PAW double counting   =    165704.94912792  -162758.00911872
  entropy T*S    EENTRO =        -0.00356713
  eigenvalues    EBANDS =    -22437.76130230
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58241338 eV

  energy without entropy =     -559.57884625  energy(sigma->0) =     -559.58062981


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




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


    POTLOK:  cpu time      0.0324: real time      0.0371
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2838: real time      4.3063
  RMM-DIIS:  cpu time      5.9368: real time      5.9799
    ORTHCH:  cpu time      1.1212: real time      1.1281
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.2437: real time      0.2448
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     11.6254: real time     11.7039

 eigenvalue-minimisations  :  7811
 total energy-change (2. order) : 0.9824063E-03  (-0.5577451E-03)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9555995 magnetization 

 Broyden mixing:
  rms(total) = 0.28087E-01    rms(broyden)= 0.28084E-01
  rms(prec ) = 0.39492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.1530  2.1530  1.1833  1.1833  1.0065  1.0065  0.1011  0.2878  0.2410  0.2410
  0.2000  0.1885  0.1828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390458.19672332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.22683891
  PAW double counting   =    165701.00706232  -162754.03927537
  entropy T*S    EENTRO =        -0.00346854
  eigenvalues    EBANDS =    -22429.83565835
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58143098 eV

  energy without entropy =     -559.57796243  energy(sigma->0) =     -559.57969670


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




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


    POTLOK:  cpu time      0.0326: real time      0.0383
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2244: real time      4.2517
  RMM-DIIS:  cpu time      5.1543: real time      5.1917
    ORTHCH:  cpu time      1.1061: real time      1.1125
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      0.2440: real time      0.2452
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     10.7711: real time     10.8491

 eigenvalue-minimisations  :  6935
 total energy-change (2. order) : 0.2280848E-02  (-0.3461584E-03)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9560710 magnetization 

 Broyden mixing:
  rms(total) = 0.23078E-01    rms(broyden)= 0.23075E-01
  rms(prec ) = 0.33693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.2691  2.2691  1.2294  1.2294  1.0008  1.0008  0.1011  0.3185  0.2763  0.2421
  0.2299  0.2006  0.1870  0.1821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390477.37844605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.26459603
  PAW double counting   =    165680.66038053  -162733.61112492
  entropy T*S    EENTRO =        -0.00348272
  eigenvalues    EBANDS =    -22410.77086637
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.57915013 eV

  energy without entropy =     -559.57566740  energy(sigma->0) =     -559.57740877


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




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


    POTLOK:  cpu time      0.0312: real time      0.0372
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1836: real time      4.2053
  RMM-DIIS:  cpu time      5.5089: real time      5.5501
    ORTHCH:  cpu time      1.1570: real time      1.1637
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2685: real time      0.2699
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     11.1579: real time     11.2349

 eigenvalue-minimisations  :  7263
 total energy-change (2. order) : 0.8830784E-03  (-0.1732348E-03)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9561841 magnetization 

 Broyden mixing:
  rms(total) = 0.12623E-01    rms(broyden)= 0.12620E-01
  rms(prec ) = 0.20877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.4659  2.4659  1.2673  1.2673  1.0442  1.0442  0.7494  0.1011  0.2899  0.2517
  0.2416  0.1824  0.1874  0.2005  0.2044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390484.50738855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.27339705
  PAW double counting   =    165672.87459019  -162725.81703775
  entropy T*S    EENTRO =        -0.00349602
  eigenvalues    EBANDS =    -22403.65812533
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.57826705 eV

  energy without entropy =     -559.57477103  energy(sigma->0) =     -559.57651904


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




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


    POTLOK:  cpu time      0.0438: real time      0.0456
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1956: real time      4.2183
  RMM-DIIS:  cpu time      5.7025: real time      5.7457
    ORTHCH:  cpu time      1.0969: real time      1.1031
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2438: real time      0.2449
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     11.2913: real time     11.3663

 eigenvalue-minimisations  :  7321
 total energy-change (2. order) :-0.6503469E-04  (-0.1511765E-03)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9571620 magnetization 

 Broyden mixing:
  rms(total) = 0.18154E-01    rms(broyden)= 0.18153E-01
  rms(prec ) = 0.25238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.6125  2.6125  1.3022  1.3022  1.0810  1.0411  0.8776  0.1011  0.2962  0.2559
  0.2559  0.2321  0.2006  0.1848  0.1848  0.1895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390498.10447316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.27964726
  PAW double counting   =    165658.49198051  -162711.46677994
  entropy T*S    EENTRO =        -0.00348374
  eigenvalues    EBANDS =    -22390.03501638
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.57833208 eV

  energy without entropy =     -559.57484834  energy(sigma->0) =     -559.57659021


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




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


    POTLOK:  cpu time      0.0322: real time      0.0385
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1342: real time      4.1653
  RMM-DIIS:  cpu time      5.2750: real time      5.3133
    ORTHCH:  cpu time      1.1301: real time      1.1364
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.2462: real time      0.2474
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     10.8298: real time     10.9130

 eigenvalue-minimisations  :  7023
 total energy-change (2. order) : 0.2517013E-04  (-0.8884039E-04)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9566944 magnetization 

 Broyden mixing:
  rms(total) = 0.73170E-02    rms(broyden)= 0.73145E-02
  rms(prec ) = 0.11070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8271
  3.0652  2.4989  1.3095  1.3095  1.1680  1.1680  0.8303  0.8303  0.1011  0.2909
  0.2671  0.2395  0.2253  0.2003  0.1893  0.1821  0.1853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390507.10840753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28352346
  PAW double counting   =    165648.62186436  -162701.62466549
  entropy T*S    EENTRO =        -0.00349178
  eigenvalues    EBANDS =    -22381.00692331
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.57830691 eV

  energy without entropy =     -559.57481514  energy(sigma->0) =     -559.57656103


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




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


    POTLOK:  cpu time      0.0319: real time      0.0379
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1266: real time      4.1519
  RMM-DIIS:  cpu time      5.3603: real time      5.3984
    ORTHCH:  cpu time      1.1245: real time      1.1304
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.2445: real time      0.2456
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     10.8975: real time     10.9739

 eigenvalue-minimisations  :  6850
 total energy-change (2. order) :-0.1082112E-02  (-0.6159897E-04)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9567863 magnetization 

 Broyden mixing:
  rms(total) = 0.11306E-01    rms(broyden)= 0.11305E-01
  rms(prec ) = 0.15273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8853
  4.0198  2.4421  1.7987  1.2889  1.2889  1.1527  0.9154  0.9154  0.1011  0.2921
  0.2691  0.2465  0.2339  0.2166  0.1996  0.1891  0.1814  0.1837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390514.11926254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28612913
  PAW double counting   =    165639.24330131  -162692.28523409
  entropy T*S    EENTRO =        -0.00348664
  eigenvalues    EBANDS =    -22373.96062957
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.57938903 eV

  energy without entropy =     -559.57590239  energy(sigma->0) =     -559.57764571


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




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


    POTLOK:  cpu time      0.0336: real time      0.0420
    SETDIJ:  cpu time      0.0041: real time      0.0042
    EDDIAG:  cpu time      4.1388: real time      4.1610
  RMM-DIIS:  cpu time      4.5717: real time      4.6087
    ORTHCH:  cpu time      1.0968: real time      1.1028
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.2471: real time      0.2483
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     10.0965: real time     10.1712

 eigenvalue-minimisations  :  6003
 total energy-change (2. order) :-0.9146914E-03  (-0.3368911E-04)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9568225 magnetization 

 Broyden mixing:
  rms(total) = 0.36848E-02    rms(broyden)= 0.36831E-02
  rms(prec ) = 0.52976E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8999
  4.4482  2.4768  1.9118  1.2816  1.2816  1.1551  0.9196  0.9196  0.6010  0.1011
  0.2928  0.2691  0.2381  0.2381  0.2096  0.2006  0.1879  0.1827  0.1827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390519.35442823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28721162
  PAW double counting   =    165632.00533717  -162685.08087540
  entropy T*S    EENTRO =        -0.00344213
  eigenvalues    EBANDS =    -22368.69390012
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58030372 eV

  energy without entropy =     -559.57686159  energy(sigma->0) =     -559.57858265


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




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


    POTLOK:  cpu time      0.0317: real time      0.0375
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1161: real time      4.1381
  RMM-DIIS:  cpu time      4.4545: real time      4.4869
    ORTHCH:  cpu time      1.1540: real time      1.1623
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.2451: real time      0.2463
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     10.0100: real time     10.0798

 eigenvalue-minimisations  :  5798
 total energy-change (2. order) :-0.7480204E-03  (-0.1577912E-04)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9569021 magnetization 

 Broyden mixing:
  rms(total) = 0.53250E-02    rms(broyden)= 0.53246E-02
  rms(prec ) = 0.73291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9390
  5.1475  2.5812  2.0321  1.2337  1.2337  1.1963  1.1963  0.9111  0.9111  0.1011
  0.2930  0.2721  0.2444  0.2444  0.2250  0.2002  0.2028  0.1881  0.1824  0.1828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390521.28422347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28549713
  PAW double counting   =    165629.88581807  -162682.97681090
  entropy T*S    EENTRO =        -0.00345011
  eigenvalues    EBANDS =    -22366.74767584
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58105174 eV

  energy without entropy =     -559.57760163  energy(sigma->0) =     -559.57932668


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




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


    POTLOK:  cpu time      0.0338: real time      0.0387
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.1393: real time      4.1614
  RMM-DIIS:  cpu time      4.0236: real time      4.0525
    ORTHCH:  cpu time      1.1205: real time      1.1273
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.2464: real time      0.2481
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      9.5751: real time      9.6397

 eigenvalue-minimisations  :  5060
 total energy-change (2. order) :-0.8081570E-03  (-0.8581411E-05)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9569908 magnetization 

 Broyden mixing:
  rms(total) = 0.24968E-02    rms(broyden)= 0.24964E-02
  rms(prec ) = 0.33580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9379
  5.3835  2.6440  2.0761  1.2411  1.2411  1.3082  1.1728  0.9220  0.9220  0.4696
  0.1011  0.2927  0.2684  0.2443  0.2370  0.2207  0.2005  0.1988  0.1883  0.1819
  0.1829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390523.18600761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28371021
  PAW double counting   =    165628.20686201  -162681.31170219
  entropy T*S    EENTRO =        -0.00345668
  eigenvalues    EBANDS =    -22364.83105900
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58185989 eV

  energy without entropy =     -559.57840322  energy(sigma->0) =     -559.58013156


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




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


    POTLOK:  cpu time      0.0371: real time      0.0377
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1573: real time      4.1815
  RMM-DIIS:  cpu time      3.3321: real time      3.3560
    ORTHCH:  cpu time      1.0986: real time      1.1061
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.2440: real time      0.2481
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      8.8771: real time      8.9375

 eigenvalue-minimisations  :  4294
 total energy-change (2. order) :-0.2734564E-03  (-0.3701924E-05)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9567335 magnetization 

 Broyden mixing:
  rms(total) = 0.21645E-02    rms(broyden)= 0.21643E-02
  rms(prec ) = 0.28785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9902
  5.9187  2.9035  2.2186  1.5132  1.2261  1.2261  1.2715  1.1394  0.9015  0.9015
  0.1011  0.2932  0.2734  0.2611  0.2407  0.2338  0.2128  0.2002  0.1937  0.1820
  0.1829  0.1882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390523.52475688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28460406
  PAW double counting   =    165628.62848759  -162681.73051805
  entropy T*S    EENTRO =        -0.00344716
  eigenvalues    EBANDS =    -22364.49629628
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58213335 eV

  energy without entropy =     -559.57868619  energy(sigma->0) =     -559.58040977


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




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


    POTLOK:  cpu time      0.0318: real time      0.0369
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1353: real time      4.1586
  RMM-DIIS:  cpu time      3.1951: real time      3.2179
    ORTHCH:  cpu time      1.1092: real time      1.1150
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.2454: real time      0.2467
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      8.7267: real time      8.7850

 eigenvalue-minimisations  :  4083
 total energy-change (2. order) :-0.4737070E-03  (-0.3893013E-05)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9559758 magnetization 

 Broyden mixing:
  rms(total) = 0.13315E-02    rms(broyden)= 0.13313E-02
  rms(prec ) = 0.17354E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9849
  6.1197  3.0321  2.2699  1.6326  1.3739  1.2167  1.2167  1.0678  0.9080  0.9080
  0.3628  0.1011  0.2924  0.2696  0.2495  0.2391  0.2351  0.2127  0.2003  0.1824
  0.1824  0.1927  0.1880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390523.89278702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28746272
  PAW double counting   =    165630.53506962  -162683.62444780
  entropy T*S    EENTRO =        -0.00344913
  eigenvalues    EBANDS =    -22364.14424882
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58260706 eV

  energy without entropy =     -559.57915793  energy(sigma->0) =     -559.58088249


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




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


    POTLOK:  cpu time      0.0311: real time      0.0373
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1248: real time      4.1504
  RMM-DIIS:  cpu time      2.9849: real time      3.0078
    ORTHCH:  cpu time      1.1220: real time      1.1278
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2456: real time      0.2467
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      8.5171: real time      8.5788

 eigenvalue-minimisations  :  3775
 total energy-change (2. order) :-0.1025343E-03  (-0.1313126E-05)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9559049 magnetization 

 Broyden mixing:
  rms(total) = 0.79190E-03    rms(broyden)= 0.79175E-03
  rms(prec ) = 0.10531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0051
  6.3973  3.2103  2.3385  1.7655  1.4583  1.2428  1.2428  0.9768  0.9768  0.8596
  0.8596  0.1011  0.2926  0.2771  0.2648  0.2407  0.2407  0.2227  0.2090  0.2004
  0.1822  0.1826  0.1881  0.1920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390523.95555484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28750982
  PAW double counting   =    165631.36170544  -162684.44873447
  entropy T*S    EENTRO =        -0.00344813
  eigenvalues    EBANDS =    -22364.08398078
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58270959 eV

  energy without entropy =     -559.57926147  energy(sigma->0) =     -559.58098553


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




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


    POTLOK:  cpu time      0.0341: real time      0.0388
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.2778: real time      4.3036
  RMM-DIIS:  cpu time      2.8911: real time      2.9157
    ORTHCH:  cpu time      1.1036: real time      1.1097
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.2443: real time      0.2467
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.5608: real time      8.6244

 eigenvalue-minimisations  :  3572
 total energy-change (2. order) :-0.8537184E-04  (-0.8668093E-06)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9560616 magnetization 

 Broyden mixing:
  rms(total) = 0.89935E-03    rms(broyden)= 0.89927E-03
  rms(prec ) = 0.12076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0127
  6.6479  3.3994  2.4134  1.8802  1.4911  1.2963  1.2963  1.0463  1.0463  0.8828
  0.8828  0.1011  0.2970  0.2970  0.2672  0.2543  0.2404  0.2312  0.2135  0.2005
  0.1964  0.1878  0.1817  0.1827  0.1846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390523.99598285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28651465
  PAW double counting   =    165632.40286161  -162685.48931589
  entropy T*S    EENTRO =        -0.00344763
  eigenvalues    EBANDS =    -22364.04321823
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58279496 eV

  energy without entropy =     -559.57934734  energy(sigma->0) =     -559.58107115


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




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


    POTLOK:  cpu time      0.0313: real time      0.0383
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1433: real time      4.1725
  RMM-DIIS:  cpu time      2.7598: real time      2.7808
    ORTHCH:  cpu time      1.1157: real time      1.1232
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.2442: real time      0.2454
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      8.3026: real time      8.3686

 eigenvalue-minimisations  :  3365
 total energy-change (2. order) :-0.4581618E-04  (-0.6318519E-06)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9562136 magnetization 

 Broyden mixing:
  rms(total) = 0.26156E-03    rms(broyden)= 0.26143E-03
  rms(prec ) = 0.32345E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0492
  6.9334  3.6843  2.5220  2.0374  1.4349  1.4349  1.2177  1.2177  0.9959  0.9959
  0.8919  0.8919  0.1011  0.2956  0.2910  0.2694  0.2494  0.2407  0.2320  0.2127
  0.2003  0.1938  0.1882  0.1827  0.1827  0.1814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390524.02753020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28571277
  PAW double counting   =    165633.13010998  -162686.21598559
  entropy T*S    EENTRO =        -0.00344954
  eigenvalues    EBANDS =    -22364.01149158
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58284078 eV

  energy without entropy =     -559.57939124  energy(sigma->0) =     -559.58111601


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




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


    POTLOK:  cpu time      0.0324: real time      0.0381
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1556: real time      4.1811
  RMM-DIIS:  cpu time      2.4297: real time      2.4481
    ORTHCH:  cpu time      1.1196: real time      1.1275
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.2429: real time      0.2451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.9888: real time      8.0485

 eigenvalue-minimisations  :  2322
 total energy-change (2. order) :-0.2306476E-04  (-0.4589449E-06)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9562442 magnetization 

 Broyden mixing:
  rms(total) = 0.38624E-03    rms(broyden)= 0.38621E-03
  rms(prec ) = 0.48698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0527
  7.1356  3.9100  2.6231  2.1733  1.5499  1.5499  1.2199  1.2199  1.0029  1.0029
  0.8861  0.8861  0.1011  0.2965  0.2927  0.2692  0.2549  0.2414  0.2337  0.2337
  0.2125  0.2003  0.1936  0.1881  0.1828  0.1820  0.1814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390524.06983909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28582748
  PAW double counting   =    165633.26813676  -162686.35123157
  entropy T*S    EENTRO =        -0.00344967
  eigenvalues    EBANDS =    -22363.97210113
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58286385 eV

  energy without entropy =     -559.57941417  energy(sigma->0) =     -559.58113901


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




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


    POTLOK:  cpu time      0.0322: real time      0.0378
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1112: real time      4.1381
  RMM-DIIS:  cpu time      2.1938: real time      2.2125
    ORTHCH:  cpu time      1.1205: real time      1.1271
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      7.4651: real time      7.5229

 eigenvalue-minimisations  :  1669
 total energy-change (2. order) :-0.5175301E-05  (-0.1996077E-06)
 number of electron    1024.0001592 magnetization 
 augmentation part      247.9562442 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3914.75803072
  Ewald energy   TEWEN  =    233990.65895109
  -Hartree energ DENC   =   -390524.08757650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5431.28592123
  PAW double counting   =    165633.26962172  -162686.35148555
  entropy T*S    EENTRO =        -0.00344923
  eigenvalues    EBANDS =    -22363.95569407
  atomic energy  EATOM  =    166044.84281156
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.58286902 eV

  energy without entropy =     -559.57941979  energy(sigma->0) =     -559.58114441


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




 average (electrostatic) potential at core
  the test charge radii are     0.9685
  (the norm of the test charge is              1.0000)
       1-111.1211       2-111.1249       3-111.1211       4-111.1252       5-111.1249
       6-111.1211       7-111.1191       8-111.1252       9-111.1249      10-111.1249
      11-111.1249      12-111.1196      13-111.1192      14-111.1191      15-111.1249
      16-111.1252      17-111.6080      18-111.6043      19-111.6082      20-111.6136
      21-111.6081      22-111.6083      23-111.6137      24-111.6084      25-111.6081
      26-111.6136      27-111.6043      28-111.6043      29-111.6082      30-111.6136
      31-111.6136      32-111.6137      33-111.6645      34-111.6791      35-111.6645
      36-111.6769      37-111.6795      38-111.6644      39-111.6473      40-111.6768
      41-111.6794      42-111.6793      43-111.6793      44-111.6534      45-111.6475
      46-111.6473      47-111.6793      48-111.6768      49-111.2046      50-111.1918
      51-111.1916      52-111.1952      53-111.2047      54-111.1916      55-111.1957
      56-111.1915      57-111.2047      58-111.1954      59-111.1918      60-111.1917
      61-111.1040      62-111.1956      63-111.1953      64-111.1958
 
 
 
 E-fermi :   4.8145     XC(G=0):  -8.0563     alpha+bet :-10.7946

 Fermi energy:         4.8145466277

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.4550      2.00000
      2     -68.3995      2.00000
      3     -68.3994      2.00000
      4     -68.3970      2.00000
      5     -68.3970      2.00000
      6     -68.3895      2.00000
      7     -68.3785      2.00000
      8     -68.3392      2.00000
      9     -68.3372      2.00000
     10     -68.3371      2.00000
     11     -68.3320      2.00000
     12     -68.3263      2.00000
     13     -68.3261      2.00000
     14     -68.3261      2.00000
     15     -68.3175      2.00000
     16     -68.3122      2.00000
     17     -68.3121      2.00000
     18     -68.2908      2.00000
     19     -68.2908      2.00000
     20     -68.2886      2.00000
     21     -68.2886      2.00000
     22     -68.2861      2.00000
     23     -68.2842      2.00000
     24     -68.2563      2.00000
     25     -68.2537      2.00000
     26     -68.2536      2.00000
     27     -68.2516      2.00000
     28     -68.2513      2.00000
     29     -68.2512      2.00000
     30     -68.2495      2.00000
     31     -68.2485      2.00000
     32     -68.2485      2.00000
     33     -67.9381      2.00000
     34     -67.9029      2.00000
     35     -67.9029      2.00000
     36     -67.8956      2.00000
     37     -67.8956      2.00000
     38     -67.8863      2.00000
     39     -67.8730      2.00000
     40     -67.8595      2.00000
     41     -67.8539      2.00000
     42     -67.8538      2.00000
     43     -67.8537      2.00000
     44     -67.8524      2.00000
     45     -67.8477      2.00000
     46     -67.8476      2.00000
     47     -67.8446      2.00000
     48     -67.8446      2.00000
     49     -67.8152      2.00000
     50     -67.8152      2.00000
     51     -67.8148      2.00000
     52     -67.8148      2.00000
     53     -67.8133      2.00000
     54     -67.8114      2.00000
     55     -67.7703      2.00000
     56     -67.7703      2.00000
     57     -67.7702      2.00000
     58     -67.7695      2.00000
     59     -67.7690      2.00000
     60     -67.7675      2.00000
     61     -67.7675      2.00000
     62     -67.7670      2.00000
     63     -67.7661      2.00000
     64     -67.7660      2.00000
     65     -38.8104      2.00000
     66     -38.8103      2.00000
     67     -38.8081      2.00000
     68     -38.8024      2.00000
     69     -38.7365      2.00000
     70     -38.7330      2.00000
     71     -38.7330      2.00000
     72     -38.6960      2.00000
     73     -38.6958      2.00000
     74     -38.6900      2.00000
     75     -38.6900      2.00000
     76     -38.6846      2.00000
     77     -38.6786      2.00000
     78     -38.6774      2.00000
     79     -38.6773      2.00000
     80     -38.6735      2.00000
     81     -38.6733      2.00000
     82     -38.6620      2.00000
     83     -38.6612      2.00000
     84     -38.6503      2.00000
     85     -38.6433      2.00000
     86     -38.6432      2.00000
     87     -38.6285      2.00000
     88     -38.6266      2.00000
     89     -38.6265      2.00000
     90     -38.5034      2.00000
     91     -38.5034      2.00000
     92     -38.5018      2.00000
     93     -38.5018      2.00000
     94     -38.5007      2.00000
     95     -38.4863      2.00000
     96     -38.4773      2.00000
     97     -38.4729      2.00000
     98     -38.4728      2.00000
     99     -38.4670      2.00000
    100     -38.4625      2.00000
    101     -38.4623      2.00000
    102     -38.4369      2.00000
    103     -38.4368      2.00000
    104     -38.4364      2.00000
    105     -38.3378      2.00000
    106     -38.3290      2.00000
    107     -38.3289      2.00000
    108     -38.3266      2.00000
    109     -38.3225      2.00000
    110     -38.3152      2.00000
    111     -38.3151      2.00000
    112     -38.3125      2.00000
    113     -38.3125      2.00000
    114     -38.3069      2.00000
    115     -38.3045      2.00000
    116     -38.3045      2.00000
    117     -38.3042      2.00000
    118     -38.3037      2.00000
    119     -38.3036      2.00000
    120     -38.2958      2.00000
    121     -38.2541      2.00000
    122     -38.2498      2.00000
    123     -38.2498      2.00000
    124     -38.2458      2.00000
    125     -38.2457      2.00000
    126     -38.2444      2.00000
    127     -38.2296      2.00000
    128     -38.2290      2.00000
    129     -38.2290      2.00000
    130     -38.2275      2.00000
    131     -38.2239      2.00000
    132     -38.2238      2.00000
    133     -38.2197      2.00000
    134     -38.2197      2.00000
    135     -38.2187      2.00000
    136     -38.1831      2.00000
    137     -38.1830      2.00000
    138     -38.1773      2.00000
    139     -38.1773      2.00000
    140     -38.1765      2.00000
    141     -38.1715      2.00000
    142     -38.1399      2.00000
    143     -38.1348      2.00000
    144     -38.1319      2.00000
    145     -38.1319      2.00000
    146     -38.1256      2.00000
    147     -38.1255      2.00000
    148     -38.0822      2.00000
    149     -38.0822      2.00000
    150     -38.0806      2.00000
    151     -38.0669      2.00000
    152     -38.0660      2.00000
    153     -38.0660      2.00000
    154     -38.0316      2.00000
    155     -38.0316      2.00000
    156     -38.0159      2.00000
    157     -37.9958      2.00000
    158     -37.9953      2.00000
    159     -37.9952      2.00000
    160     -37.9927      2.00000
    161     -37.9915      2.00000
    162     -37.9915      2.00000
    163     -37.9893      2.00000
    164     -37.9893      2.00000
    165     -37.9821      2.00000
    166     -37.9820      2.00000
    167     -37.9790      2.00000
    168     -37.9771      2.00000
    169     -37.9771      2.00000
    170     -37.9753      2.00000
    171     -37.9212      2.00000
    172     -37.9190      2.00000
    173     -37.9189      2.00000
    174     -37.9170      2.00000
    175     -37.9170      2.00000
    176     -37.9148      2.00000
    177     -37.9147      2.00000
    178     -37.9117      2.00000
    179     -37.8700      2.00000
    180     -37.8700      2.00000
    181     -37.8572      2.00000
    182     -37.8572      2.00000
    183     -37.8474      2.00000
    184     -37.8387      2.00000
    185     -37.8319      2.00000
    186     -37.8271      2.00000
    187     -37.8132      2.00000
    188     -37.8131      2.00000
    189     -37.8127      2.00000
    190     -37.8085      2.00000
    191     -37.8084      2.00000
    192     -37.8019      2.00000
    193     -37.8019      2.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-20.947   0.000  -0.001  11.384  -0.000   0.001  -0.000   0.020
  0.000 -20.972  -0.000  -0.000  11.402   0.000  -0.000   0.000
 -0.001  -0.000 -20.946   0.001   0.000  11.383   0.001  -0.000
 11.384  -0.000   0.001   7.440   0.000  -0.000   0.000  -0.010
 -0.000  11.402   0.000   0.000   7.435  -0.000   0.000  -0.000
  0.001   0.000  11.383  -0.000  -0.000   7.441  -0.001   0.000
 -0.000  -0.000   0.001   0.000   0.000  -0.001  -2.197  -0.000
  0.020   0.000  -0.000  -0.010  -0.000   0.000  -0.000  -2.204
 -0.000   0.018   0.000   0.000  -0.010  -0.000   0.000   0.000
 -0.000  -0.000   0.021   0.000   0.000  -0.010  -0.000  -0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.001   0.000   0.000  -0.001  -2.335  -0.000
  0.023   0.000  -0.000  -0.011  -0.000   0.000  -0.000  -2.343
 -0.000   0.020   0.000   0.000  -0.011  -0.000   0.000   0.000
 -0.000  -0.000   0.023   0.000   0.000  -0.011  -0.000  -0.001
  0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000
  0.000   0.036  -0.000  -0.000  -0.016   0.000  -0.001   0.000
 -0.000  -0.004   0.000  -0.000  -0.002   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.022  -0.000  -0.000   0.000   0.005   0.000  -0.000  -0.002  -0.000  -0.007  -0.000  -0.000   0.003
 -0.000   1.994   0.000  -0.000  -0.018   0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.000  -0.007  -0.000  -0.000
 -0.000   0.000   1.993  -0.000   0.000  -0.022  -0.002  -0.000  -0.000   0.005   0.000   0.003  -0.000   0.000  -0.007  -0.000
 -0.022  -0.000  -0.000   0.087   0.000  -0.000   0.000   0.114   0.000   0.000  -0.025  -0.000  -0.103  -0.000   0.000   0.018
 -0.000  -0.018   0.000   0.000   0.052  -0.000   0.000  -0.000   0.202   0.000  -0.000   0.000  -0.000  -0.118   0.000  -0.000
 -0.000   0.000  -0.022  -0.000  -0.000   0.087  -0.025   0.000  -0.000   0.114   0.000   0.018   0.000   0.000  -0.104  -0.000
  0.000  -0.000  -0.002   0.000   0.000  -0.025   4.462   0.000   0.001  -0.223  -0.000  -2.110   0.000  -0.000   0.122   0.000
  0.005  -0.000  -0.000   0.114  -0.000   0.000   0.000   3.615   0.000  -0.001  -0.223   0.000  -1.557  -0.000   0.001   0.122
  0.000  -0.003  -0.000   0.000   0.202  -0.000   0.001   0.000   4.019  -0.000  -0.000  -0.000  -0.000  -1.866   0.000   0.000
 -0.000   0.000   0.005   0.000   0.000   0.114  -0.223  -0.001  -0.000   3.616   0.000   0.122   0.001   0.000  -1.558   0.000
 -0.002   0.000   0.000  -0.025  -0.000   0.000  -0.000  -0.223  -0.000   0.000   4.462   0.000   0.122   0.000   0.000  -2.110
 -0.000   0.000   0.003  -0.000   0.000   0.018  -2.110   0.000  -0.000   0.122   0.000   1.252  -0.000  -0.000  -0.043  -0.000
 -0.007   0.000  -0.000  -0.103  -0.000   0.000   0.000  -1.557  -0.000   0.001   0.122  -0.000   0.984   0.000  -0.003  -0.043
 -0.000  -0.007   0.000  -0.000  -0.118   0.000  -0.000  -0.000  -1.866   0.000   0.000  -0.000   0.000   1.133  -0.000   0.000
 -0.000  -0.000  -0.007   0.000   0.000  -0.104   0.122   0.001   0.000  -1.558   0.000  -0.043  -0.003  -0.000   0.988  -0.000
  0.003  -0.000  -0.000   0.018  -0.000  -0.000   0.000   0.122   0.000   0.000  -2.110  -0.000  -0.043   0.000  -0.000   1.252
 -0.000  -0.001   0.000  -0.000  -0.002   0.000  -0.001   0.000   0.000  -0.000   0.000   0.001  -0.000   0.002   0.000  -0.000
 -0.000  -0.013   0.000  -0.000   0.078   0.000   0.001  -0.000  -0.302   0.000  -0.000  -0.000   0.000   0.228  -0.001   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.211   6.044   5.303  13.558
    3        2.211   6.044   5.304  13.559
    4        2.211   6.044   5.303  13.558
    5        2.211   6.044   5.303  13.558
    6        2.211   6.044   5.304  13.559
    7        2.211   6.044   5.304  13.559
    8        2.211   6.044   5.303  13.558
    9        2.211   6.044   5.303  13.558
   10        2.211   6.044   5.303  13.558
   11        2.211   6.044   5.303  13.558
   12        2.211   6.044   5.304  13.559
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.303  13.558
   16        2.211   6.044   5.303  13.558
   17        2.218   6.102   5.275  13.595
   18        2.218   6.102   5.275  13.595
   19        2.218   6.102   5.275  13.595
   20        2.218   6.102   5.274  13.594
   21        2.218   6.102   5.275  13.595
   22        2.218   6.102   5.275  13.595
   23        2.218   6.102   5.274  13.594
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.595
   26        2.218   6.102   5.274  13.594
   27        2.218   6.102   5.275  13.595
   28        2.218   6.102   5.275  13.595
   29        2.218   6.102   5.273  13.593
   30        2.218   6.102   5.274  13.594
   31        2.218   6.102   5.274  13.594
   32        2.218   6.102   5.274  13.594
   33        2.222   6.110   5.283  13.616
   34        2.224   6.112   5.285  13.621
   35        2.222   6.110   5.283  13.616
   36        2.223   6.112   5.284  13.619
   37        2.224   6.112   5.285  13.621
   38        2.222   6.110   5.283  13.616
   39        2.220   6.107   5.279  13.607
   40        2.223   6.112   5.284  13.619
   41        2.224   6.112   5.285  13.621
   42        2.224   6.112   5.285  13.621
   43        2.224   6.112   5.285  13.621
   44        2.221   6.109   5.282  13.612
   45        2.220   6.107   5.279  13.607
   46        2.220   6.107   5.280  13.607
   47        2.224   6.112   5.285  13.621
   48        2.223   6.112   5.284  13.619
   49        2.219   6.053   5.321  13.594
   50        2.218   6.051   5.320  13.588
   51        2.217   6.051   5.319  13.587
   52        2.218   6.051   5.320  13.590
   53        2.219   6.053   5.321  13.594
   54        2.217   6.051   5.319  13.587
   55        2.218   6.051   5.320  13.590
   56        2.217   6.051   5.319  13.587
   57        2.219   6.053   5.321  13.594
   58        2.218   6.051   5.320  13.590
   59        2.218   6.051   5.320  13.588
   60        2.218   6.051   5.320  13.588
   61        2.206   6.037   5.313  13.556
   62        2.218   6.051   5.320  13.590
   63        2.218   6.051   5.320  13.590
   64        2.218   6.051   5.320  13.590
--------------------------------------------------
tot        141.911 388.907 338.896 869.714
 
    CHARGE:  cpu time      0.2559: real time      0.2572
    FORLOC:  cpu time      0.0253: real time      0.0254
    FORNL :  cpu time      1.3812: real time      1.3912
    STRESS:  cpu time      4.2108: real time      4.2395
    FORCOR:  cpu time      0.0349: real time      0.0354
    FORHAR:  cpu time      0.0134: real time      0.0135
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3914.75803  3914.75803  3914.75803
  Ewald  327394.34613327394.24988************     0.26846     0.21965    -1.16764
  Hartree370749.16807370749.11118************     0.12237     0.09758    -0.51063
  E(xc)   -5576.23723 -5576.23752 -5588.60399     0.00019     0.00039    -0.00214
  Local  ************************745454.82191    -0.38296    -0.31418     1.65851
  n-local  2372.75088  2372.74740  2328.18729     0.00751     0.00330    -0.02947
  augment  5363.10391  5363.10416  5345.23502    -0.00181    -0.00267     0.01678
  Kinetic 20291.47891 20291.47747 20297.67192    -0.00349     0.00831    -0.03865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.14919   -63.15249   -20.55969     0.01027     0.01237    -0.07324
  in kB     -56.30620   -56.30914   -18.33179     0.00916     0.01103    -0.06531
  external pressure =      -43.65 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
 -----------------------------------------------------------------------------------------------
   -.235E+00 0.119E+00 0.550E+04   0.201E+00 -.994E-01 -.550E+04   -.122E-01 0.705E-02 -.330E+01   0.156E-02 -.190E-03 -.136E-02
   -.417E+00 -.452E+00 0.550E+04   0.419E+00 0.434E+00 -.550E+04   0.458E-02 -.133E-01 -.329E+01   -.318E-03 -.188E-03 -.138E-02
   -.298E-01 -.253E+00 0.550E+04   0.300E-01 0.213E+00 -.550E+04   -.234E-03 -.138E-01 -.330E+01   0.349E-03 0.184E-03 -.141E-02
   -.996E+00 -.575E+00 0.550E+04   0.101E+01 0.586E+00 -.550E+04   -.108E-02 -.640E-03 -.330E+01   0.974E-03 -.478E-03 -.149E-02
   0.433E+00 -.441E+00 0.550E+04   -.433E+00 0.423E+00 -.550E+04   -.482E-02 -.137E-01 -.329E+01   -.133E-02 0.257E-03 -.151E-02
   0.203E+00 0.134E+00 0.550E+04   -.168E+00 -.115E+00 -.550E+04   0.118E-01 0.669E-02 -.330E+01   0.832E-04 0.345E-03 -.142E-02
   0.149E-01 -.952E+00 0.550E+04   -.139E-01 0.994E+00 -.549E+04   -.186E-03 0.119E-01 -.330E+01   -.529E-03 0.998E-04 -.158E-02
   0.994E+00 -.575E+00 0.550E+04   -.101E+01 0.584E+00 -.550E+04   0.127E-02 -.515E-03 -.330E+01   -.794E-03 0.570E-03 -.169E-02
   0.583E+00 -.147E+00 0.550E+04   -.568E+00 0.156E+00 -.550E+04   0.946E-02 0.109E-01 -.329E+01   -.311E-03 0.672E-03 -.166E-02
   -.616E+00 -.133E+00 0.550E+04   0.602E+00 0.144E+00 -.550E+04   -.952E-02 0.107E-01 -.329E+01   0.241E-04 -.143E-04 -.154E-02
   0.167E+00 0.581E+00 0.550E+04   -.152E+00 -.574E+00 -.550E+04   0.142E-01 0.271E-02 -.329E+01   0.611E-03 0.610E-03 -.151E-02
   -.588E-02 0.541E-02 0.550E+04   0.727E-02 -.627E-02 -.550E+04   -.242E-03 0.109E-04 -.332E+01   -.102E-02 0.491E-03 -.172E-02
   -.815E+00 0.489E+00 0.550E+04   0.851E+00 -.509E+00 -.549E+04   0.104E-01 -.592E-02 -.330E+01   0.531E-03 -.104E-02 -.171E-02
   0.830E+00 0.479E+00 0.550E+04   -.866E+00 -.500E+00 -.549E+04   -.102E-01 -.592E-02 -.330E+01   -.242E-03 -.238E-03 -.168E-02
   -.177E+00 0.611E+00 0.550E+04   0.161E+00 -.603E+00 -.550E+04   -.139E-01 0.264E-02 -.329E+01   -.604E-03 -.436E-03 -.157E-02
   -.282E-02 0.115E+01 0.550E+04   0.251E-02 -.117E+01 -.550E+04   -.193E-03 0.134E-02 -.330E+01   0.101E-02 -.650E-03 -.169E-02
   -.141E+01 0.726E+00 0.188E+04   0.142E+01 -.729E+00 -.188E+04   -.461E-02 0.267E-02 0.409E+00   0.478E-03 0.270E-03 -.266E-02
   0.786E-01 -.133E+01 0.188E+04   -.778E-01 0.129E+01 -.188E+04   0.405E-04 0.119E-01 0.397E+00   -.770E-03 -.599E-05 -.244E-02
   0.225E+00 0.150E+00 0.188E+04   -.276E+00 -.180E+00 -.188E+04   0.937E-02 0.552E-02 0.391E+00   0.819E-03 -.315E-03 -.219E-02
   -.468E+01 -.380E+01 0.188E+04   0.473E+01 0.382E+01 -.188E+04   -.178E-02 -.537E-02 0.390E+00   -.177E-03 -.388E-03 -.278E-02
   0.138E+01 0.881E+00 0.188E+04   -.138E+01 -.886E+00 -.188E+04   0.467E-02 0.278E-02 0.409E+00   -.496E-03 0.153E-03 -.131E-02
   -.688E-01 -.400E+00 0.188E+04   0.685E-01 0.460E+00 -.188E+04   0.960E-04 -.109E-01 0.391E+00   0.783E-03 0.766E-04 -.165E-02
   0.484E+01 -.382E+01 0.188E+04   -.489E+01 0.384E+01 -.188E+04   0.187E-02 -.531E-02 0.390E+00   -.480E-03 0.966E-04 -.230E-02
   -.431E+00 0.225E+00 0.188E+04   0.485E+00 -.256E+00 -.188E+04   -.928E-02 0.527E-02 0.391E+00   -.157E-03 0.183E-03 -.175E-02
   -.102E+00 -.163E+01 0.188E+04   0.104E+00 0.164E+01 -.188E+04   -.187E-03 -.533E-02 0.409E+00   0.101E-03 0.216E-04 -.224E-02
   -.566E+01 -.216E+01 0.188E+04   0.571E+01 0.219E+01 -.188E+04   -.545E-02 0.856E-03 0.390E+00   0.349E-03 -.600E-03 -.254E-02
   0.113E+01 0.648E+00 0.188E+04   -.109E+01 -.628E+00 -.188E+04   -.103E-01 -.612E-02 0.397E+00   0.395E-04 0.852E-03 -.279E-02
   -.119E+01 0.731E+00 0.188E+04   0.116E+01 -.712E+00 -.188E+04   0.105E-01 -.597E-02 0.397E+00   -.599E-03 0.307E-03 -.204E-02
   0.630E-01 0.168E-01 0.186E+04   -.629E-01 -.164E-01 -.186E+04   0.109E-03 0.344E-04 0.386E+00   -.129E-03 -.390E-03 -.296E-02
   0.567E+01 -.227E+01 0.188E+04   -.572E+01 0.230E+01 -.188E+04   0.551E-02 0.929E-03 0.390E+00   -.320E-03 -.610E-04 -.261E-02
   -.863E+00 0.607E+01 0.188E+04   0.862E+00 -.613E+01 -.188E+04   -.360E-02 0.407E-02 0.390E+00   0.183E-03 -.390E-03 -.191E-02
   0.896E+00 0.597E+01 0.188E+04   -.893E+00 -.603E+01 -.188E+04   0.359E-02 0.429E-02 0.390E+00   0.374E-03 0.197E-03 -.249E-02
   0.119E+02 -.688E+01 -.182E+04   -.120E+02 0.690E+01 0.182E+04   -.342E-02 0.124E-02 -.460E+00   0.111E-03 -.242E-04 0.111E-02
   -.626E+01 0.421E+01 -.180E+04   0.629E+01 -.428E+01 0.180E+04   -.124E-02 -.168E-01 -.507E+00   -.112E-03 0.266E-04 0.398E-03
   -.106E+00 0.138E+02 -.182E+04   0.105E+00 -.139E+02 0.182E+04   -.153E-02 -.319E-02 -.459E+00   0.101E-03 -.755E-03 0.938E-03
   -.150E+02 -.883E+01 -.180E+04   0.150E+02 0.880E+01 0.180E+04   0.323E-03 0.113E-02 -.464E+00   -.302E-05 -.748E-03 0.623E-03
   0.645E+01 0.399E+01 -.180E+04   -.649E+01 -.405E+01 0.180E+04   0.195E-04 -.153E-01 -.507E+00   -.874E-05 -.169E-03 0.106E-02
   -.121E+02 -.688E+01 -.182E+04   0.121E+02 0.691E+01 0.182E+04   0.256E-02 0.264E-02 -.459E+00   0.152E-04 -.109E-03 0.167E-02
   -.259E+00 -.370E+02 -.185E+04   0.261E+00 0.372E+02 0.185E+04   0.185E-02 -.356E-01 -.434E+00   -.145E-03 -.697E-03 0.358E-03
   0.154E+02 -.885E+01 -.180E+04   -.154E+02 0.883E+01 0.180E+04   -.569E-02 0.284E-02 -.461E+00   0.379E-04 -.750E-03 0.903E-03
   -.362E+00 -.759E+01 -.180E+04   0.404E+00 0.765E+01 0.180E+04   0.129E-01 0.672E-02 -.508E+00   0.402E-04 0.658E-04 0.231E-03
   0.333E+00 -.757E+01 -.180E+04   -.377E+00 0.763E+01 0.180E+04   -.148E-01 0.719E-02 -.506E+00   0.172E-03 0.194E-03 0.437E-03
   -.684E+01 0.331E+01 -.180E+04   0.691E+01 -.331E+01 0.180E+04   0.128E-01 0.965E-02 -.508E+00   -.112E-03 0.789E-03 0.273E-03
   -.165E-01 0.327E-01 -.182E+04   0.155E-01 -.328E-01 0.182E+04   0.407E-03 -.986E-04 -.446E+00   0.215E-03 0.683E-03 0.574E-03
   -.320E+02 0.185E+02 -.185E+04   0.322E+02 -.186E+02 0.185E+04   -.332E-01 0.192E-01 -.435E+00   -.103E-03 0.125E-03 0.439E-03
   0.319E+02 0.186E+02 -.185E+04   -.321E+02 -.188E+02 0.185E+04   0.305E-01 0.179E-01 -.434E+00   -.114E-03 0.158E-03 0.172E-03
   0.674E+01 0.355E+01 -.180E+04   -.682E+01 -.354E+01 0.180E+04   -.138E-01 0.944E-02 -.506E+00   -.815E-04 0.548E-03 0.120E-02
   0.788E-01 0.174E+02 -.180E+04   -.791E-01 -.174E+02 0.180E+04   0.526E-03 -.384E-02 -.462E+00   -.178E-04 0.656E-03 0.131E-02
   -.360E+01 0.183E+01 -.556E+04   0.352E+01 -.178E+01 0.556E+04   0.614E-01 -.345E-01 0.324E+01   -.440E-03 0.588E-03 0.186E-02
   0.252E+00 0.415E+02 -.556E+04   -.252E+00 -.415E+02 0.556E+04   -.523E-03 -.102E+00 0.329E+01   0.312E-03 0.379E-03 0.185E-02
   0.347E+02 0.199E+02 -.556E+04   -.346E+02 -.199E+02 0.556E+04   -.134E+00 -.757E-01 0.330E+01   -.108E-03 -.801E-03 0.205E-02
   -.310E+02 -.538E+02 -.555E+04   0.311E+02 0.539E+02 0.555E+04   0.394E-01 0.130E+00 0.325E+01   -.248E-03 -.562E-03 0.208E-02
   0.299E+01 0.220E+01 -.556E+04   -.292E+01 -.216E+01 0.556E+04   -.600E-01 -.364E-01 0.324E+01   0.382E-03 0.181E-03 0.197E-02
   0.307E+00 -.400E+02 -.556E+04   -.307E+00 0.400E+02 0.556E+04   -.192E-02 0.154E+00 0.330E+01   -.260E-03 0.278E-03 0.213E-02
   0.309E+02 -.543E+02 -.555E+04   -.310E+02 0.545E+02 0.555E+04   -.384E-01 0.134E+00 0.325E+01   0.303E-03 -.822E-03 0.215E-02
   -.346E+02 0.199E+02 -.556E+04   0.345E+02 -.199E+02 0.556E+04   0.134E+00 -.769E-01 0.330E+01   0.560E-04 -.104E-02 0.210E-02
   -.217E+00 -.389E+01 -.556E+04   0.218E+00 0.381E+01 0.556E+04   0.745E-03 0.701E-01 0.324E+01   0.259E-03 -.625E-03 0.207E-02
   -.619E+02 -.468E-01 -.555E+04   0.621E+02 0.827E-01 0.555E+04   0.133E+00 -.319E-01 0.325E+01   -.345E-04 -.347E-03 0.223E-02
   -.360E+02 -.207E+02 -.556E+04   0.361E+02 0.207E+02 0.556E+04   0.883E-01 0.506E-01 0.329E+01   0.113E-03 0.734E-03 0.197E-02
   0.358E+02 -.205E+02 -.556E+04   -.359E+02 0.206E+02 0.556E+04   -.878E-01 0.503E-01 0.329E+01   0.448E-03 0.808E-03 0.196E-02
   0.722E-01 0.252E+00 -.560E+04   -.769E-01 -.252E+00 0.559E+04   0.164E-02 -.546E-03 0.373E+01   -.188E-03 -.202E-03 0.235E-02
   0.623E+02 0.295E+00 -.555E+04   -.625E+02 -.261E+00 0.555E+04   -.134E+00 -.323E-01 0.325E+01   -.360E-04 -.696E-03 0.219E-02
   -.310E+02 0.535E+02 -.555E+04   0.311E+02 -.537E+02 0.555E+04   0.946E-01 -.976E-01 0.325E+01   -.155E-04 0.113E-02 0.223E-02
   0.312E+02 0.540E+02 -.555E+04   -.313E+02 -.542E+02 0.555E+04   -.936E-01 -.101E+00 0.325E+01   -.559E-03 0.102E-02 0.218E-02
 -----------------------------------------------------------------------------------------------
   0.165E-02 0.891E-03 0.124E+01   -.298E-12 -.230E-11 0.236E-10   -.104E-01 0.303E-02 -.130E+01   -.186E-04 0.157E-04 -.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00005      1.57380      0.00000        -0.045085      0.026049      0.649696
      2.72580      1.57380      0.00000         0.006167     -0.031459      0.665002
     -1.36298      3.93446      0.00000         0.000382     -0.053105      0.649577
      1.36287      3.93446      0.00000         0.016919      0.009273      0.674498
      5.45165      1.57380      0.00000        -0.005778     -0.031381      0.665068
      8.17749      1.57380      0.00000         0.046490      0.026497      0.649551
      4.08872      3.93446      0.00000         0.000402      0.053697      0.655434
      6.81457      3.93446      0.00000        -0.016060      0.009137      0.674177
     -2.72590      6.29511      0.00000         0.024342      0.020515      0.665287
     -0.00005      6.29511      0.00000        -0.023600      0.021073      0.664884
     -4.08883      8.65577      0.00000         0.030255      0.010423      0.665017
     -1.36298      8.65577      0.00000         0.000262     -0.000418      0.690304
      2.72580      6.29511      0.00000         0.046716     -0.027157      0.655704
      5.45164      6.29511      0.00000        -0.046215     -0.027310      0.655526
      1.36287      8.65577      0.00000        -0.030005      0.010043      0.665081
      4.08872      8.65577      0.00000         0.000650     -0.019097      0.674368
      1.36298      0.78685      2.15090         0.002241      0.000290     -0.759320
      4.08883      0.78685      2.15090         0.000239     -0.028207     -0.738847
      0.00005      3.14751      2.15090        -0.041093     -0.024456     -0.742015
      2.72590      3.14751      2.15090         0.048309      0.021001     -0.742755
      6.81468      0.78685      2.15090         0.000279     -0.001837     -0.760292
      9.54053      0.78685      2.15090         0.000782      0.049310     -0.742401
      5.45175      3.14751      2.15090        -0.047712      0.021390     -0.742192
      8.17761      3.14751      2.15090         0.044555     -0.025531     -0.743366
     -1.36287      5.50816      2.15090         0.001502      0.001071     -0.759893
      1.36298      5.50816      2.15090         0.043757      0.029374     -0.741351
     -2.72580      7.86882      2.15090         0.025218      0.013781     -0.739364
      0.00005      7.86882      2.15090        -0.022536      0.013106     -0.737955
      4.08883      5.50816      2.15090         0.000218     -0.000044     -0.668362
      6.81468      5.50816      2.15090        -0.041292      0.031511     -0.743074
      2.72590      7.86882      2.15090        -0.004823     -0.052810     -0.742249
      5.45176      7.86882      2.15090         0.006461     -0.051831     -0.743308
      0.00137      1.57315      4.27812        -0.043659      0.024586     -0.038571
      2.72401      1.57600      4.28030         0.029406     -0.084322     -0.150249
     -1.36254      3.93562      4.27800        -0.001977     -0.050552     -0.036992
      1.36694      3.93614      4.27361        -0.039648     -0.020464      0.012950
      5.45428      1.57562      4.28008        -0.032244     -0.082838     -0.151199
      8.17669      1.57295      4.27798         0.044311      0.026600     -0.036690
      4.08883      3.93200      4.28174         0.003611      0.206108      0.133857
      6.81166      3.93632      4.27302         0.033613     -0.020030      0.019734
     -2.72615      6.29201      4.28017         0.055129      0.068066     -0.152927
      0.00119      6.29177      4.28029        -0.058586      0.070156     -0.149952
     -4.09143      8.65662      4.28011         0.088093      0.016284     -0.151589
     -1.36257      8.65556      4.27486        -0.000271      0.000410      0.036128
      2.72404      6.29617      4.28193         0.178468     -0.101953      0.131258
      5.45401      6.29630      4.28162        -0.177119     -0.104052      0.134605
      1.36633      8.65642      4.28028        -0.088894      0.016697     -0.150731
      4.08908      8.65156      4.27328         0.000342      0.042554      0.016793
      1.36020      0.78882      6.34288        -0.014145      0.008557      0.111749
      4.08938      0.80853      6.33896        -0.000815     -0.162353      0.134667
      0.02073      3.15921      6.34284        -0.115506     -0.065323      0.104385
      2.70785      3.11564      6.33983         0.172819      0.294496      0.227257
      6.81800      0.78862      6.34268         0.016310      0.006913      0.114774
      9.54100      0.76320      6.34273        -0.001554      0.133443      0.103828
      5.47117      3.11499      6.33877        -0.174022      0.302039      0.237813
      8.15779      3.15900      6.34268         0.114277     -0.065414      0.103295
     -1.36250      5.50455      6.34275         0.001868     -0.017600      0.113796
      1.32671      5.50749      6.33943         0.341044      0.003504      0.231524
     -2.74440      7.85793      6.33888         0.141789      0.080182      0.136031
      0.01956      7.85770      6.33898        -0.139960      0.080877      0.135433
      4.09021      5.50841      6.40893        -0.003035     -0.001366     -0.691720
      6.85266      5.50772      6.33901        -0.347973      0.001131      0.233864
      2.70827      7.90075      6.33940         0.168917     -0.296969      0.230578
      5.47086      7.90150      6.33907        -0.172533     -0.302264      0.233872
 -----------------------------------------------------------------------------------
    total drift:                               -0.008789      0.003940     -0.073201


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.58286902 eV

  energy  without entropy=     -559.57941979  energy(sigma->0) =     -559.58114441
 


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


    POTLOK:  cpu time      0.0331: real time      0.0333


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




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


    WAVPRE:  cpu time      0.0161: real time      0.0485
    FEWALD:  cpu time      0.0015: real time      0.0015

 real space projection operators:
  total allocation   :      15717.94 KBytes
  max/ min on nodes  :       1274.91        657.14

    ORTHCH:  cpu time      1.5708: real time      1.5816
     LOOP+:  cpu time    419.6020: real time    438.5572


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




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


    POTLOK:  cpu time      0.0254: real time      0.0265
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     22.3779: real time     23.8166
       DOS:  cpu time      0.0195: real time      0.0196
    CHARGE:  cpu time      0.2767: real time      0.2780
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time     22.7068: real time     24.1481

 eigenvalue-minimisations  :  6896
 total energy-change (2. order) : 0.7111097E-03  (-0.1587570E+00)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9552008 magnetization 

  free energy =  -0.559582152736E+03  energy without entropy=  -0.559579092496E+03


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




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


    POTLOK:  cpu time      0.0319: real time      0.0369
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.2162: real time      4.2389
  RMM-DIIS:  cpu time      5.0959: real time      5.1361
    ORTHCH:  cpu time      1.1505: real time      1.1576
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2441: real time      0.2453
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.7466: real time     10.8228

 eigenvalue-minimisations  :  6789
 total energy-change (2. order) :-0.1778099E-01  (-0.1807053E-01)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9546491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  0.5753

  free energy =  -0.559599933730E+03  energy without entropy=  -0.559596934607E+03


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




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


    POTLOK:  cpu time      0.0312: real time      0.0383
    SETDIJ:  cpu time      0.0041: real time      0.0042
    EDDIAG:  cpu time      4.1421: real time      4.1639
  RMM-DIIS:  cpu time      4.5534: real time      4.5863
    ORTHCH:  cpu time      1.1060: real time      1.1121
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.2444: real time      0.2455
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.0847: real time     10.1539

 eigenvalue-minimisations  :  6162
 total energy-change (2. order) :-0.4152935E-02  (-0.3018569E-02)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9532010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4577
  0.8101  0.1054

  free energy =  -0.559604086665E+03  energy without entropy=  -0.559601162691E+03


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




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


    POTLOK:  cpu time      0.0375: real time      0.0381
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.1586: real time      4.1803
  RMM-DIIS:  cpu time      5.9628: real time      6.0146
    ORTHCH:  cpu time      1.1266: real time      1.1359
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.2444: real time      0.2455
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     11.5374: real time     11.6219

 eigenvalue-minimisations  :  7658
 total energy-change (2. order) : 0.1271182E-02  (-0.6325865E-03)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9537503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3756
  0.8600  0.1642  0.1025

  free energy =  -0.559602815483E+03  energy without entropy=  -0.559599648080E+03


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




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


    POTLOK:  cpu time      0.0364: real time      0.0371
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1301: real time      4.1558
  RMM-DIIS:  cpu time      5.1965: real time      5.2410
    ORTHCH:  cpu time      1.0935: real time      1.1010
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2447: real time      0.2459
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.7094: real time     10.7891

 eigenvalue-minimisations  :  6841
 total energy-change (2. order) : 0.5615188E-03  (-0.8972537E-04)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9552192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  1.0826  1.0826  0.2267  0.0952

  free energy =  -0.559602253965E+03  energy without entropy=  -0.559599209277E+03


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




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


    POTLOK:  cpu time      0.0334: real time      0.0381
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1344: real time      4.1598
  RMM-DIIS:  cpu time      4.4633: real time      4.4989
    ORTHCH:  cpu time      1.1040: real time      1.1111
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2633: real time      0.2645
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.0065: real time     10.0807

 eigenvalue-minimisations  :  6012
 total energy-change (2. order) :-0.1055645E-04  (-0.6292818E-04)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9554557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  1.2774  1.2774  0.3419  0.0956  0.1989

  free energy =  -0.559602264521E+03  energy without entropy=  -0.559599180920E+03


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




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


    POTLOK:  cpu time      0.0404: real time      0.0411
    SETDIJ:  cpu time      0.0042: real time      0.0043
    EDDIAG:  cpu time      4.1398: real time      4.1644
  RMM-DIIS:  cpu time      4.6474: real time      4.6845
    ORTHCH:  cpu time      1.1218: real time      1.1296
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      0.2447: real time      0.2461
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.2032: real time     10.2748

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.1166815E-03  (-0.4809739E-04)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9560978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  1.3379  1.3379  0.8811  0.0955  0.2301  0.1960

  free energy =  -0.559602147839E+03  energy without entropy=  -0.559599064784E+03


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




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


    POTLOK:  cpu time      0.0317: real time      0.0373
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1719: real time      4.1969
  RMM-DIIS:  cpu time      4.7945: real time      4.8371
    ORTHCH:  cpu time      1.0942: real time      1.1020
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2445: real time      0.2458
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     10.3449: real time     10.4271

 eigenvalue-minimisations  :  6147
 total energy-change (2. order) : 0.2088016E-04  (-0.1286763E-04)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9557792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  1.3497  1.3497  0.9365  0.0955  0.2920  0.2374  0.1958

  free energy =  -0.559602126959E+03  energy without entropy=  -0.559599070311E+03


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0332: real time      0.0377
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.1482: real time      4.1727
  RMM-DIIS:  cpu time      3.9548: real time      3.9857
    ORTHCH:  cpu time      1.0949: real time      1.1049
       DOS:  cpu time      0.0143: real time      0.0143
    CHARGE:  cpu time      0.2441: real time      0.2458
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      9.4949: real time      9.5666

 eigenvalue-minimisations  :  4970
 total energy-change (2. order) : 0.2531029E-04  (-0.4144577E-05)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9555975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  1.1615  1.1615  1.2192  1.2192  0.0955  0.2522  0.2186  0.1916

  free energy =  -0.559602101649E+03  energy without entropy=  -0.559599034791E+03


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0359: real time      0.0365
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.1391: real time      4.1654
  RMM-DIIS:  cpu time      3.1477: real time      3.1716
    ORTHCH:  cpu time      1.1711: real time      1.1792
       DOS:  cpu time      0.0188: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time      8.5168: real time      8.5757

 eigenvalue-minimisations  :  3938
 total energy-change (2. order) :-0.5291949E-05  (-0.2258443E-05)
 number of electron    1024.0001600 magnetization 
 augmentation part      247.9555975 magnetization 

  free energy =  -0.559602106941E+03  energy without entropy=  -0.559599050779E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.211   6.044   5.303  13.558
    3        2.211   6.044   5.303  13.558
    4        2.211   6.044   5.304  13.559
    5        2.211   6.044   5.303  13.558
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.305  13.559
    8        2.211   6.044   5.303  13.558
    9        2.211   6.044   5.302  13.558
   10        2.211   6.044   5.303  13.558
   11        2.211   6.044   5.303  13.558
   12        2.211   6.044   5.304  13.558
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.302  13.557
   16        2.211   6.044   5.303  13.558
   17        2.218   6.102   5.275  13.595
   18        2.218   6.102   5.275  13.595
   19        2.218   6.102   5.275  13.595
   20        2.218   6.102   5.274  13.595
   21        2.218   6.102   5.275  13.595
   22        2.218   6.102   5.275  13.595
   23        2.218   6.102   5.274  13.595
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.595
   26        2.218   6.102   5.274  13.595
   27        2.218   6.102   5.275  13.595
   28        2.218   6.102   5.275  13.595
   29        2.218   6.102   5.273  13.592
   30        2.218   6.102   5.274  13.595
   31        2.218   6.102   5.274  13.595
   32        2.218   6.102   5.274  13.595
   33        2.222   6.110   5.283  13.615
   34        2.223   6.112   5.285  13.620
   35        2.222   6.110   5.283  13.615
   36        2.223   6.111   5.285  13.620
   37        2.223   6.112   5.285  13.620
   38        2.222   6.110   5.283  13.615
   39        2.221   6.108   5.280  13.608
   40        2.223   6.111   5.285  13.620
   41        2.223   6.112   5.285  13.620
   42        2.223   6.112   5.285  13.620
   43        2.223   6.112   5.285  13.620
   44        2.222   6.109   5.282  13.613
   45        2.221   6.108   5.280  13.608
   46        2.221   6.108   5.280  13.608
   47        2.223   6.112   5.285  13.620
   48        2.223   6.111   5.285  13.620
   49        2.219   6.053   5.320  13.592
   50        2.217   6.050   5.319  13.587
   51        2.217   6.051   5.318  13.586
   52        2.218   6.051   5.320  13.589
   53        2.219   6.053   5.320  13.592
   54        2.217   6.051   5.318  13.586
   55        2.218   6.051   5.320  13.589
   56        2.217   6.051   5.318  13.586
   57        2.219   6.053   5.320  13.592
   58        2.218   6.051   5.320  13.589
   59        2.217   6.050   5.319  13.587
   60        2.217   6.050   5.319  13.587
   61        2.208   6.038   5.312  13.558
   62        2.218   6.051   5.320  13.589
   63        2.218   6.051   5.320  13.589
   64        2.218   6.051   5.320  13.589
--------------------------------------------------
tot        141.909 388.903 338.884 869.696
 
    CHARGE:  cpu time      0.2619: real time      0.2633
    FORLOC:  cpu time      0.0076: real time      0.0076
    FORNL :  cpu time      1.4205: real time      1.4313
    STRESS:  cpu time      4.1846: real time      4.2170
    FORCOR:  cpu time      0.0452: real time      0.0455
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0011: real time      0.0011
    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  3914.75803  3914.75803  3914.75803
  Ewald  327307.36887327307.30803************     0.27848     0.22293    -1.15737
  Hartree370668.53816370668.49996************     0.12953     0.09879    -0.50747
  E(xc)   -5576.17630 -5576.17656 -5588.55407     0.00019     0.00040    -0.00213
  Local  ************************745288.38904    -0.39881    -0.31825     1.64514
  n-local  2372.55783  2372.55581  2327.85159     0.00419     0.00726    -0.03145
  augment  5363.12806  5363.12806  5345.22167    -0.00225    -0.00283     0.01675
  Kinetic 20291.34001 20291.33776 20297.12280    -0.00491     0.00805    -0.03836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -63.44371   -63.44563   -21.05504     0.00642     0.01635    -0.07490
  in kB     -56.56881   -56.57052   -18.77347     0.00573     0.01457    -0.06678
  external pressure =      -43.97 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.60210694 eV

  energy  without entropy=     -559.59905078  energy(sigma->0) =     -559.60057886
 
 d Force = 0.1921959E-01[ 0.176E-01, 0.208E-01]  d Energy = 0.1923792E-01-0.183E-04
 d Force = 0.8673689E+02[ 0.866E+02, 0.869E+02]  d Ewald  = 0.8673686E+02 0.267E-04


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


    POTLOK:  cpu time      0.0308: real time      0.0310


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


 Steepest descent step on ions:
 trial-energy change:   -0.019238  1 .order   -0.019220   -0.020837   -0.017602
  (g-gl).g = 0.208E-01      g.g   = 0.208E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.208E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   6.44254) maximal distance =0.01316229
 next E    =  -559.649990   (d E  =  -0.06712)


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


    WAVPRE:  cpu time      0.0121: real time      0.0448
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15683.34 KBytes
  max/ min on nodes  :       1272.09        656.86

    ORTHCH:  cpu time      1.5812: real time      1.5956
     LOOP+:  cpu time    121.9370: real time    124.1462


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




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


    POTLOK:  cpu time      0.0263: real time      0.0271
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     21.7240: real time     22.9725
       DOS:  cpu time      0.0268: real time      0.0269
    CHARGE:  cpu time      0.2650: real time      0.2663
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     22.0470: real time     23.2977

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.1409915E+00  (-0.1427985E+01)
 number of electron    1024.0001666 magnetization 
 augmentation part      247.9557300 magnetization 

  free energy =  -0.559461110164E+03  energy without entropy=  -0.559458398229E+03


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




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


    POTLOK:  cpu time      0.0324: real time      0.0377
    SETDIJ:  cpu time      0.0056: real time      0.0057
    EDDIAG:  cpu time      4.2233: real time      4.2486
  RMM-DIIS:  cpu time      5.1401: real time      5.1855
    ORTHCH:  cpu time      1.1110: real time      1.1172
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.2588: real time      0.2607
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.7744: real time     10.8586

 eigenvalue-minimisations  :  6838
 total energy-change (2. order) :-0.1582044E+00  (-0.1625079E+00)
 number of electron    1024.0001666 magnetization 
 augmentation part      247.9487208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266

  free energy =  -0.559619314592E+03  energy without entropy=  -0.559616611321E+03


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




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


    POTLOK:  cpu time      0.0325: real time      0.0371
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1106: real time      4.1362
  RMM-DIIS:  cpu time      4.5576: real time      4.5946
    ORTHCH:  cpu time      1.1334: real time      1.1396
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.2448: real time      0.2460
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.0860: real time     10.1607

 eigenvalue-minimisations  :  6191
 total energy-change (2. order) :-0.3683102E-01  (-0.2718617E-01)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9477067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4699
  0.8158  0.1239

  free energy =  -0.559656145615E+03  energy without entropy=  -0.559653626521E+03


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




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


    POTLOK:  cpu time      0.0296: real time      0.0372
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.1581: real time      4.1842
  RMM-DIIS:  cpu time      5.8424: real time      5.8928
    ORTHCH:  cpu time      1.1352: real time      1.1440
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2470: real time      0.2481
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     11.4204: real time     11.5144

 eigenvalue-minimisations  :  7778
 total energy-change (2. order) : 0.8548788E-02  (-0.5692706E-02)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9490251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3729
  0.8561  0.1519  0.1108

  free energy =  -0.559647596826E+03  energy without entropy=  -0.559644835338E+03


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




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


    POTLOK:  cpu time      0.0364: real time      0.0370
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.0862: real time      4.1147
  RMM-DIIS:  cpu time      5.5038: real time      5.5483
    ORTHCH:  cpu time      1.0897: real time      1.0965
       DOS:  cpu time      0.0023: real time      0.0027
    CHARGE:  cpu time      0.2463: real time      0.2475
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.9695: real time     11.0516

 eigenvalue-minimisations  :  7297
 total energy-change (2. order) : 0.5618325E-02  (-0.8188083E-03)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9531024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5934
  1.0240  1.0240  0.2307  0.0950

  free energy =  -0.559641978502E+03  energy without entropy=  -0.559639294357E+03


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




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


    POTLOK:  cpu time      0.0364: real time      0.0370
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1071: real time      4.1335
  RMM-DIIS:  cpu time      4.7395: real time      4.7777
    ORTHCH:  cpu time      1.0909: real time      1.0971
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2447: real time      0.2458
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     10.2266: real time     10.2992

 eigenvalue-minimisations  :  6426
 total energy-change (2. order) : 0.1086303E-03  (-0.4885922E-03)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9532690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  1.2380  1.2380  0.3623  0.1989  0.0954

  free energy =  -0.559641869872E+03  energy without entropy=  -0.559639184398E+03


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




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


    POTLOK:  cpu time      0.0321: real time      0.0374
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.0866: real time      4.1109
  RMM-DIIS:  cpu time      5.0311: real time      5.0722
    ORTHCH:  cpu time      1.1092: real time      1.1159
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.2634: real time      0.2647
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.5297: real time     10.6084

 eigenvalue-minimisations  :  6599
 total energy-change (2. order) : 0.8467097E-03  (-0.4621580E-03)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9551323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  1.3289  1.3289  0.9213  0.0953  0.2313  0.1964

  free energy =  -0.559641023162E+03  energy without entropy=  -0.559638273759E+03


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




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


    POTLOK:  cpu time      0.0292: real time      0.0371
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1689: real time      4.1961
  RMM-DIIS:  cpu time      5.1305: real time      5.1719
    ORTHCH:  cpu time      1.0894: real time      1.0978
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2441: real time      0.2453
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     10.6704: real time     10.7566

 eigenvalue-minimisations  :  6837
 total energy-change (2. order) : 0.4079638E-03  (-0.1210684E-03)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9545248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  1.3369  1.3369  0.9437  0.0953  0.3214  0.2358  0.1973

  free energy =  -0.559640615198E+03  energy without entropy=  -0.559637907245E+03


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




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


    POTLOK:  cpu time      0.0328: real time      0.0364
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.0786: real time      4.1033
  RMM-DIIS:  cpu time      5.4910: real time      5.5383
    ORTHCH:  cpu time      1.1023: real time      1.1124
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2446: real time      0.2458
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     10.9572: real time     11.0442

 eigenvalue-minimisations  :  7075
 total energy-change (2. order) : 0.1422307E-03  (-0.3596822E-04)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9541046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  1.7113  1.1814  1.1814  1.0674  0.0953  0.2487  0.2256  0.1949

  free energy =  -0.559640472967E+03  energy without entropy=  -0.559637744702E+03


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




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


    POTLOK:  cpu time      0.0322: real time      0.0373
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1422: real time      4.1698
  RMM-DIIS:  cpu time      4.6715: real time      4.7091
    ORTHCH:  cpu time      1.1382: real time      1.1469
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2443: real time      0.2454
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     10.2366: real time     10.3168

 eigenvalue-minimisations  :  6083
 total energy-change (2. order) :-0.4703875E-04  (-0.1926284E-04)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9544908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  2.1309  1.1810  1.1810  1.0281  0.0953  0.2802  0.2339  0.1958  0.2073

  free energy =  -0.559640520006E+03  energy without entropy=  -0.559637830189E+03


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




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


    POTLOK:  cpu time      0.0331: real time      0.0391
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.0860: real time      4.1108
  RMM-DIIS:  cpu time      4.3710: real time      4.4101
    ORTHCH:  cpu time      1.0916: real time      1.0991
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2437: real time      0.2449
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      9.8339: real time      9.9127

 eigenvalue-minimisations  :  5711
 total energy-change (2. order) : 0.7592316E-04  (-0.8620959E-05)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9542380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  2.3186  1.1676  1.1676  1.0145  0.5335  0.0953  0.2723  0.2294  0.1936  0.2082

  free energy =  -0.559640444083E+03  energy without entropy=  -0.559637728506E+03


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




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


    POTLOK:  cpu time      0.0373: real time      0.0379
    SETDIJ:  cpu time      0.0042: real time      0.0043
    EDDIAG:  cpu time      4.0708: real time      4.0967
  RMM-DIIS:  cpu time      3.1642: real time      3.1890
    ORTHCH:  cpu time      1.1225: real time      1.1287
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.4017: real time      8.4593

 eigenvalue-minimisations  :  4093
 total energy-change (2. order) :-0.1806562E-05  (-0.2530387E-05)
 number of electron    1024.0001665 magnetization 
 augmentation part      247.9542380 magnetization 

  free energy =  -0.559640445890E+03  energy without entropy=  -0.559637733958E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.211   6.044   5.303  13.558
    3        2.211   6.044   5.304  13.559
    4        2.211   6.044   5.303  13.558
    5        2.211   6.044   5.303  13.558
    6        2.211   6.044   5.304  13.559
    7        2.211   6.044   5.304  13.559
    8        2.211   6.044   5.303  13.558
    9        2.211   6.044   5.303  13.558
   10        2.211   6.044   5.303  13.558
   11        2.211   6.044   5.303  13.558
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.303  13.559
   16        2.211   6.044   5.303  13.558
   17        2.218   6.102   5.275  13.596
   18        2.218   6.102   5.275  13.596
   19        2.218   6.102   5.275  13.595
   20        2.218   6.102   5.273  13.594
   21        2.218   6.102   5.275  13.596
   22        2.218   6.102   5.275  13.595
   23        2.218   6.102   5.274  13.594
   24        2.218   6.102   5.275  13.595
   25        2.218   6.102   5.275  13.596
   26        2.218   6.102   5.274  13.594
   27        2.218   6.102   5.275  13.596
   28        2.218   6.102   5.275  13.596
   29        2.218   6.102   5.274  13.593
   30        2.218   6.102   5.274  13.594
   31        2.218   6.102   5.274  13.594
   32        2.218   6.102   5.274  13.594
   33        2.222   6.110   5.283  13.615
   34        2.223   6.111   5.284  13.617
   35        2.222   6.110   5.283  13.615
   36        2.223   6.111   5.283  13.616
   37        2.223   6.111   5.284  13.617
   38        2.222   6.110   5.283  13.615
   39        2.221   6.108   5.280  13.610
   40        2.223   6.111   5.283  13.616
   41        2.223   6.111   5.284  13.617
   42        2.223   6.111   5.284  13.617
   43        2.223   6.111   5.284  13.617
   44        2.222   6.110   5.283  13.614
   45        2.221   6.108   5.280  13.610
   46        2.221   6.108   5.280  13.610
   47        2.223   6.111   5.284  13.617
   48        2.223   6.111   5.283  13.616
   49        2.218   6.051   5.318  13.588
   50        2.217   6.050   5.318  13.585
   51        2.217   6.050   5.318  13.585
   52        2.217   6.050   5.318  13.586
   53        2.218   6.051   5.318  13.588
   54        2.217   6.050   5.318  13.585
   55        2.217   6.050   5.318  13.586
   56        2.217   6.050   5.318  13.585
   57        2.218   6.051   5.318  13.588
   58        2.217   6.050   5.318  13.586
   59        2.217   6.050   5.318  13.585
   60        2.217   6.050   5.318  13.585
   61        2.212   6.043   5.314  13.569
   62        2.217   6.050   5.318  13.586
   63        2.217   6.050   5.318  13.586
   64        2.217   6.050   5.318  13.586
--------------------------------------------------
tot        141.901 388.893 338.853 869.647
 
    CHARGE:  cpu time      0.2417: real time      0.2429
    FORLOC:  cpu time      0.0073: real time      0.0073
    FORNL :  cpu time      1.3914: real time      1.4011
    STRESS:  cpu time      4.2009: real time      4.2280
    FORCOR:  cpu time      0.0312: real time      0.0314
    FORHAR:  cpu time      0.0122: real time      0.0123
    MIXING:  cpu time      0.0013: real time      0.0013
    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  3914.75803  3914.75803  3914.75803
  Ewald  327046.33725327046.37859************     0.30167     0.23118    -1.12257
  Hartree370409.26843370409.28659************     0.14569     0.10452    -0.49427
  E(xc)   -5576.00313 -5576.00327 -5588.41324     0.00019     0.00041    -0.00204
  Local  ************************744767.88938    -0.43655    -0.33235     1.59681
  n-local  2372.02240  2372.02265  2326.77696     0.00349     0.00829    -0.04119
  augment  5363.14374  5363.14346  5345.30088    -0.00278    -0.00315     0.01675
  Kinetic 20290.79323 20290.79035 20295.87635    -0.00677     0.00784    -0.03586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.14998   -64.14967   -22.76524     0.00494     0.01674    -0.08237
  in kB     -57.19854   -57.19827   -20.29834     0.00441     0.01493    -0.07344
  external pressure =      -44.90 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.64044589 eV

  energy  without entropy=     -559.63773396  energy(sigma->0) =     -559.63908992
 
 d Force = 0.3809107E-01[ 0.234E-01, 0.528E-01]  d Energy = 0.3833895E-01-0.248E-03
 d Force = 0.2588106E+03[ 0.258E+03, 0.260E+03]  d Ewald  = 0.2588099E+03 0.731E-03


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


    POTLOK:  cpu time      0.0298: real time      0.0300


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




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


    WAVPRE:  cpu time      0.0121: real time      0.0616
    FEWALD:  cpu time      0.0015: real time      0.0015

 real space projection operators:
  total allocation   :      15695.30 KBytes
  max/ min on nodes  :       1272.52        658.12

    ORTHCH:  cpu time      1.6738: real time      1.6833
     LOOP+:  cpu time    143.7816: real time    146.0076


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




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


    POTLOK:  cpu time      0.0349: real time      0.0359
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     21.3752: real time     22.4379
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time      0.2437: real time      0.2449
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     21.6784: real time     22.7435

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.7377055E+00  (-0.5697595E+01)
 number of electron    1024.0001810 magnetization 
 augmentation part      247.9636227 magnetization 

  free energy =  -0.558902738556E+03  energy without entropy=  -0.558900111844E+03


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




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


    POTLOK:  cpu time      0.0298: real time      0.0364
    SETDIJ:  cpu time      0.0042: real time      0.0043
    EDDIAG:  cpu time      4.1811: real time      4.2033
  RMM-DIIS:  cpu time      5.1846: real time      5.2280
    ORTHCH:  cpu time      1.1307: real time      1.1367
       DOS:  cpu time      0.0071: real time      0.0072
    CHARGE:  cpu time      0.2741: real time      0.2754
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.8127: real time     10.8922

 eigenvalue-minimisations  :  6888
 total energy-change (2. order) :-0.6426749E+00  (-0.6622979E+00)
 number of electron    1024.0001810 magnetization 
 augmentation part      247.9298910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458

  free energy =  -0.559545413423E+03  energy without entropy=  -0.559544314733E+03


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




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


    POTLOK:  cpu time      0.0367: real time      0.0373
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      4.1689: real time      4.1948
  RMM-DIIS:  cpu time      4.5799: real time      4.6174
    ORTHCH:  cpu time      1.1390: real time      1.1463
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.2446: real time      0.2458
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.1780: real time     10.2506

 eigenvalue-minimisations  :  6191
 total energy-change (2. order) :-0.1019577E+00  (-0.1088397E+00)
 number of electron    1024.0001810 magnetization 
 augmentation part      247.9471618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5089
  0.8474  0.1704

  free energy =  -0.559647371136E+03  energy without entropy=  -0.559645098783E+03


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




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


    POTLOK:  cpu time      0.0294: real time      0.0364
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.1293: real time      4.1544
  RMM-DIIS:  cpu time      5.8397: real time      5.8875
    ORTHCH:  cpu time      1.0979: real time      1.1052
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.2636: real time      0.2649
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     11.3675: real time     11.4561

 eigenvalue-minimisations  :  7828
 total energy-change (2. order) : 0.5683873E-02  (-0.2264567E-01)
 number of electron    1024.0001810 magnetization 
 augmentation part      247.9498607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4391
  0.7192  0.2991  0.2991

  free energy =  -0.559641687263E+03  energy without entropy=  -0.559638989129E+03


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




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


    POTLOK:  cpu time      0.0325: real time      0.0398
    SETDIJ:  cpu time      0.0043: real time      0.0043
    EDDIAG:  cpu time      4.1402: real time      4.1650
  RMM-DIIS:  cpu time      6.0035: real time      6.0529
    ORTHCH:  cpu time      1.1401: real time      1.1463
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2439: real time      0.2464
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     11.5686: real time     11.6589

 eigenvalue-minimisations  :  7838
 total energy-change (2. order) : 0.1098614E-02  (-0.2845250E-02)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9519290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  0.9494  0.9494  0.2324  0.0998

  free energy =  -0.559640588649E+03  energy without entropy=  -0.559638065405E+03


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




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


    POTLOK:  cpu time      0.0304: real time      0.0364
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.2690: real time      4.2944
  RMM-DIIS:  cpu time      4.8493: real time      4.8886
    ORTHCH:  cpu time      1.0952: real time      1.1034
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2443: real time      0.2456
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.4967: real time     10.5769

 eigenvalue-minimisations  :  6474
 total energy-change (2. order) : 0.4326151E-02  (-0.1382459E-02)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9500026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6050
  1.1891  1.1891  0.3559  0.1942  0.0968

  free energy =  -0.559636262498E+03  energy without entropy=  -0.559633674039E+03


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




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


    POTLOK:  cpu time      0.0379: real time      0.0385
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1481: real time      4.1772
  RMM-DIIS:  cpu time      5.5542: real time      5.6008
    ORTHCH:  cpu time      1.0966: real time      1.1047
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.2447: real time      0.2459
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     11.0903: real time     11.1760

 eigenvalue-minimisations  :  7364
 total energy-change (2. order) : 0.3144855E-02  (-0.2078386E-02)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9540948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6848
  1.3327  1.3327  0.9232  0.2312  0.1938  0.0950

  free energy =  -0.559633117643E+03  energy without entropy=  -0.559630362198E+03


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




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


    POTLOK:  cpu time      0.0560: real time      0.0616
    SETDIJ:  cpu time      0.0043: real time      0.0044
    EDDIAG:  cpu time      4.2357: real time      4.2635
  RMM-DIIS:  cpu time      5.1073: real time      5.1490
    ORTHCH:  cpu time      1.1002: real time      1.1067
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2424: real time      0.2451
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.7501: real time     10.8345

 eigenvalue-minimisations  :  6689
 total energy-change (2. order) : 0.9021883E-03  (-0.5922866E-03)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9527141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  1.3256  1.3256  0.9714  0.0951  0.1941  0.2425  0.2285

  free energy =  -0.559632215455E+03  energy without entropy=  -0.559629546812E+03


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




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


    POTLOK:  cpu time      0.0499: real time      0.0505
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1324: real time      4.1578
  RMM-DIIS:  cpu time      5.1885: real time      5.2329
    ORTHCH:  cpu time      1.1067: real time      1.1148
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.2576: real time      0.2587
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     10.7427: real time     10.8225

 eigenvalue-minimisations  :  6876
 total energy-change (2. order) : 0.1606874E-02  (-0.1679630E-03)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9522282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  1.0891  1.0891  1.1245  1.1245  0.0951  0.2405  0.1896  0.2054

  free energy =  -0.559630608580E+03  energy without entropy=  -0.559627939025E+03


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




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


    POTLOK:  cpu time      0.0306: real time      0.0385
    SETDIJ:  cpu time      0.0043: real time      0.0043
    EDDIAG:  cpu time      4.1059: real time      4.1311
  RMM-DIIS:  cpu time      5.4223: real time      5.4659
    ORTHCH:  cpu time      1.0946: real time      1.1011
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2437: real time      0.2449
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     10.9060: real time     10.9903

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) :-0.7728656E-04  (-0.8173307E-04)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9522453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7218
  2.1789  1.1636  1.1636  1.0044  0.0951  0.2781  0.2328  0.1971  0.1825

  free energy =  -0.559630685867E+03  energy without entropy=  -0.559628036805E+03


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




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


    POTLOK:  cpu time      0.0363: real time      0.0369
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2831: real time      4.3091
  RMM-DIIS:  cpu time      4.5921: real time      4.6319
    ORTHCH:  cpu time      1.0986: real time      1.1052
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      0.2454: real time      0.2466
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     10.2641: real time     10.3384

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.3345028E-03  (-0.5632648E-04)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9523535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  2.2944  1.1600  1.1600  0.9923  0.4615  0.0951  0.2682  0.2308  0.1968  0.1823

  free energy =  -0.559630351364E+03  energy without entropy=  -0.559627716350E+03


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




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


    POTLOK:  cpu time      0.0375: real time      0.0382
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1134: real time      4.1381
  RMM-DIIS:  cpu time      4.7232: real time      4.7614
    ORTHCH:  cpu time      1.1023: real time      1.1087
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2435: real time      0.2448
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     10.2281: real time     10.2994

 eigenvalue-minimisations  :  6173
 total energy-change (2. order) : 0.9407056E-05  (-0.1755982E-04)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9526860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7323
  2.4631  1.2032  1.2032  0.9845  0.9845  0.0951  0.2863  0.1824  0.1963  0.2352
  0.2214

  free energy =  -0.559630341957E+03  energy without entropy=  -0.559627684892E+03


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0364: real time      0.0371
    SETDIJ:  cpu time      0.0044: real time      0.0044
    EDDIAG:  cpu time      4.1890: real time      4.2182
  RMM-DIIS:  cpu time      4.2093: real time      4.2422
    ORTHCH:  cpu time      1.0915: real time      1.1006
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      9.5332: real time      9.6051

 eigenvalue-minimisations  :  5267
 total energy-change (2. order) : 0.5044974E-05  (-0.5014243E-05)
 number of electron    1024.0001811 magnetization 
 augmentation part      247.9526860 magnetization 

  free energy =  -0.559630336912E+03  energy without entropy=  -0.559627693029E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.211   6.044   5.303  13.559
    3        2.211   6.044   5.303  13.558
    4        2.211   6.044   5.304  13.559
    5        2.211   6.044   5.303  13.558
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.303  13.558
    8        2.211   6.044   5.304  13.559
    9        2.211   6.044   5.303  13.558
   10        2.211   6.044   5.303  13.558
   11        2.211   6.044   5.303  13.558
   12        2.212   6.044   5.305  13.561
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.303  13.558
   15        2.211   6.044   5.303  13.558
   16        2.211   6.044   5.304  13.559
   17        2.219   6.103   5.275  13.597
   18        2.219   6.103   5.275  13.597
   19        2.218   6.103   5.275  13.596
   20        2.218   6.102   5.273  13.593
   21        2.219   6.103   5.275  13.597
   22        2.218   6.103   5.275  13.596
   23        2.218   6.102   5.273  13.593
   24        2.218   6.103   5.275  13.596
   25        2.219   6.103   5.275  13.597
   26        2.218   6.102   5.273  13.593
   27        2.219   6.103   5.275  13.597
   28        2.219   6.103   5.275  13.597
   29        2.218   6.102   5.273  13.592
   30        2.218   6.102   5.273  13.593
   31        2.218   6.102   5.273  13.593
   32        2.218   6.102   5.273  13.593
   33        2.222   6.110   5.282  13.614
   34        2.222   6.109   5.281  13.612
   35        2.222   6.110   5.282  13.614
   36        2.222   6.109   5.281  13.611
   37        2.222   6.109   5.281  13.612
   38        2.222   6.110   5.282  13.614
   39        2.223   6.110   5.282  13.615
   40        2.222   6.109   5.281  13.611
   41        2.222   6.109   5.282  13.612
   42        2.222   6.109   5.281  13.612
   43        2.222   6.109   5.281  13.612
   44        2.223   6.110   5.283  13.616
   45        2.223   6.110   5.282  13.615
   46        2.223   6.110   5.282  13.615
   47        2.222   6.109   5.281  13.612
   48        2.222   6.109   5.281  13.611
   49        2.216   6.049   5.316  13.581
   50        2.216   6.049   5.314  13.579
   51        2.216   6.049   5.316  13.582
   52        2.216   6.049   5.316  13.581
   53        2.216   6.049   5.316  13.581
   54        2.216   6.049   5.316  13.582
   55        2.216   6.049   5.316  13.581
   56        2.217   6.049   5.316  13.582
   57        2.216   6.049   5.316  13.581
   58        2.216   6.049   5.316  13.581
   59        2.216   6.049   5.314  13.579
   60        2.216   6.049   5.314  13.579
   61        2.220   6.052   5.320  13.592
   62        2.216   6.049   5.316  13.581
   63        2.216   6.049   5.316  13.581
   64        2.216   6.049   5.316  13.581
--------------------------------------------------
tot        141.888 388.876 338.805 869.568
 
    CHARGE:  cpu time      0.2442: real time      0.2454
    FORLOC:  cpu time      0.0073: real time      0.0073
    FORNL :  cpu time      1.4114: real time      1.4208
    STRESS:  cpu time      4.2172: real time      4.2441
    FORCOR:  cpu time      0.0431: real time      0.0440
    FORHAR:  cpu time      0.0124: real time      0.0125
    MIXING:  cpu time      0.0015: real time      0.0015
    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  3914.75803  3914.75803  3914.75803
  Ewald  326523.75520326523.98341************     0.31800     0.24061    -1.03488
  Hartree369892.02010369892.12982************     0.14630     0.10816    -0.45372
  E(xc)   -5575.70474 -5575.70467 -5588.16825     0.00015     0.00043    -0.00187
  Local  ************************743713.48776    -0.44051    -0.34535     1.47001
  n-local  2371.26738  2371.26910  2325.20254     0.00439     0.00852    -0.03487
  augment  5363.06121  5363.05897  5345.64231    -0.00671    -0.00336     0.01461
  Kinetic 20289.62833 20289.61992 20294.42531    -0.01976     0.00783    -0.03354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -65.11279   -65.11167   -25.21260     0.00186     0.01684    -0.07425
  in kB     -58.05702   -58.05602   -22.48051     0.00166     0.01501    -0.06620
  external pressure =      -46.20 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.63033691 eV

  energy  without entropy=     -559.62769303  energy(sigma->0) =     -559.62901497
 
 d Force =-0.9551925E-02[-0.659E-01, 0.467E-01]  d Energy =-0.1010898E-01 0.557E-03
 d Force = 0.5113497E+03[ 0.507E+03, 0.516E+03]  d Ewald  = 0.5113444E+03 0.528E-02


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


    POTLOK:  cpu time      0.0299: real time      0.0301


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




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


    WAVPRE:  cpu time      0.0120: real time      0.0401
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15673.08 KBytes
  max/ min on nodes  :       1271.25        655.73

    ORTHCH:  cpu time      1.5522: real time      1.5622
     LOOP+:  cpu time    157.1681: real time    159.2802


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




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


    POTLOK:  cpu time      0.0259: real time      0.0267
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     21.0794: real time     21.6837
       DOS:  cpu time      0.0167: real time      0.0168
    CHARGE:  cpu time      0.2450: real time      0.2462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     21.3736: real time     21.9800

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.2256272E+00  (-0.1949778E+01)
 number of electron    1024.0001739 magnetization 
 augmentation part      247.9639255 magnetization 

  free energy =  -0.559404714795E+03  energy without entropy=  -0.559401994096E+03


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




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


    POTLOK:  cpu time      0.0401: real time      0.0451
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.2232: real time      4.2514
  RMM-DIIS:  cpu time      5.1666: real time      5.2079
    ORTHCH:  cpu time      1.0938: real time      1.1022
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.2452: real time      0.2465
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.7760: real time     10.8604

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) :-0.2267459E+00  (-0.2229599E+00)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9502670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4790
  0.4790

  free energy =  -0.559631460668E+03  energy without entropy=  -0.559628633760E+03


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




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


    POTLOK:  cpu time      0.0305: real time      0.0386
    SETDIJ:  cpu time      0.0049: real time      0.0050
    EDDIAG:  cpu time      4.1377: real time      4.1639
  RMM-DIIS:  cpu time      4.5104: real time      4.5486
    ORTHCH:  cpu time      1.1435: real time      1.1514
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.2439: real time      0.2451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.0743: real time     10.1559

 eigenvalue-minimisations  :  6181
 total energy-change (2. order) :-0.3425461E-01  (-0.3695934E-01)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9613198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4636
  0.8275  0.0997

  free energy =  -0.559665715275E+03  energy without entropy=  -0.559662841667E+03


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




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


    POTLOK:  cpu time      0.0377: real time      0.0383
    SETDIJ:  cpu time      0.0039: real time      0.0040
    EDDIAG:  cpu time      4.1050: real time      4.1312
  RMM-DIIS:  cpu time      5.7704: real time      5.8208
    ORTHCH:  cpu time      1.0911: real time      1.0990
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.2429: real time      0.2441
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     11.2545: real time     11.3409

 eigenvalue-minimisations  :  7720
 total energy-change (2. order) : 0.7784449E-02  (-0.7882085E-02)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9570842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4099
  0.8836  0.1002  0.2458

  free energy =  -0.559657930826E+03  energy without entropy=  -0.559655316637E+03


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




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


    POTLOK:  cpu time      0.0400: real time      0.0406
    SETDIJ:  cpu time      0.0042: real time      0.0043
    EDDIAG:  cpu time      4.2766: real time      4.3027
  RMM-DIIS:  cpu time      5.0131: real time      5.0575
    ORTHCH:  cpu time      1.1048: real time      1.1114
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2446: real time      0.2457
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.6870: real time     10.7660

 eigenvalue-minimisations  :  6781
 total energy-change (2. order) : 0.6379490E-02  (-0.1042950E-02)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9522880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  1.1127  1.1127  0.0970  0.2125

  free energy =  -0.559651551336E+03  energy without entropy=  -0.559648746912E+03


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




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


    POTLOK:  cpu time      0.0395: real time      0.0402
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.1301: real time      4.1559
  RMM-DIIS:  cpu time      4.8248: real time      4.8640
    ORTHCH:  cpu time      1.0937: real time      1.0998
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2419: real time      0.2440
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     10.3378: real time     10.4118

 eigenvalue-minimisations  :  6485
 total energy-change (2. order) :-0.2144316E-03  (-0.8376780E-03)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9528256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  1.3294  1.3294  0.3360  0.0972  0.2001

  free energy =  -0.559651765767E+03  energy without entropy=  -0.559649021167E+03


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




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


    POTLOK:  cpu time      0.0384: real time      0.0451
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.1586: real time      4.1837
  RMM-DIIS:  cpu time      4.9271: real time      4.9656
    ORTHCH:  cpu time      1.1091: real time      1.1166
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2654: real time      0.2666
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.5068: real time     10.5858

 eigenvalue-minimisations  :  6587
 total energy-change (2. order) : 0.9696965E-03  (-0.6728666E-03)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9522522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  1.3686  1.3686  0.8134  0.0972  0.1941  0.2307

  free energy =  -0.559650796071E+03  energy without entropy=  -0.559648051856E+03


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




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


    POTLOK:  cpu time      0.0467: real time      0.0473
    SETDIJ:  cpu time      0.0206: real time      0.0207
    EDDIAG:  cpu time      4.1618: real time      4.1862
  RMM-DIIS:  cpu time      5.1186: real time      5.1603
    ORTHCH:  cpu time      1.1106: real time      1.1191
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.2453: real time      0.2465
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     10.7068: real time     10.7834

 eigenvalue-minimisations  :  6718
 total energy-change (2. order) : 0.2691417E-03  (-0.1337392E-03)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9532887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  1.3703  1.3703  0.8972  0.0972  0.2593  0.2394  0.1851

  free energy =  -0.559650526929E+03  energy without entropy=  -0.559647766554E+03


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




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


    POTLOK:  cpu time      0.0333: real time      0.0396
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.0730: real time      4.0981
  RMM-DIIS:  cpu time      5.0279: real time      5.0704
    ORTHCH:  cpu time      1.1059: real time      1.1144
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2444: real time      0.2456
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     10.4926: real time     10.5762

 eigenvalue-minimisations  :  6719
 total energy-change (2. order) : 0.4620362E-03  (-0.3934439E-04)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9545566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  1.3793  1.3793  0.8902  0.8902  0.0972  0.2533  0.2072  0.1882

  free energy =  -0.559650064893E+03  energy without entropy=  -0.559647324300E+03


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




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


    POTLOK:  cpu time      0.0367: real time      0.0372
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.0661: real time      4.0909
  RMM-DIIS:  cpu time      4.8824: real time      4.9233
    ORTHCH:  cpu time      1.1346: real time      1.1405
       DOS:  cpu time      0.0150: real time      0.0151
    CHARGE:  cpu time      0.2652: real time      0.2665
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.4051: real time     10.4787

 eigenvalue-minimisations  :  6461
 total energy-change (2. order) :-0.3207027E-04  (-0.2408236E-04)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9542315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  2.0665  1.2099  1.2099  0.9917  0.0972  0.2786  0.2344  0.1960  0.1846

  free energy =  -0.559650096963E+03  energy without entropy=  -0.559647311973E+03


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




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


    POTLOK:  cpu time      0.0393: real time      0.0399
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.0893: real time      4.1137
  RMM-DIIS:  cpu time      4.6483: real time      4.6862
    ORTHCH:  cpu time      1.1032: real time      1.1100
       DOS:  cpu time      0.0022: real time      0.0030
    CHARGE:  cpu time      0.2445: real time      0.2456
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     10.1321: real time     10.2040

 eigenvalue-minimisations  :  6036
 total energy-change (2. order) : 0.6178295E-04  (-0.1537454E-04)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9537876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  2.3190  1.1897  1.1897  0.9843  0.5023  0.0972  0.2724  0.2307  0.2012  0.1847

  free energy =  -0.559650035180E+03  energy without entropy=  -0.559647271878E+03


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




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


    POTLOK:  cpu time      0.0320: real time      0.0383
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1072: real time      4.1324
  RMM-DIIS:  cpu time      3.8837: real time      3.9162
    ORTHCH:  cpu time      1.1148: real time      1.1222
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.1444: real time      9.2159

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1625449E-05  (-0.4348045E-05)
 number of electron    1024.0001740 magnetization 
 augmentation part      247.9537876 magnetization 

  free energy =  -0.559650036806E+03  energy without entropy=  -0.559647275017E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.211   6.044   5.303  13.558
    3        2.211   6.044   5.303  13.558
    4        2.211   6.044   5.303  13.559
    5        2.211   6.044   5.303  13.558
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.304  13.559
    8        2.211   6.044   5.304  13.559
    9        2.211   6.044   5.303  13.558
   10        2.211   6.044   5.303  13.558
   11        2.211   6.044   5.303  13.558
   12        2.211   6.044   5.304  13.559
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.303  13.558
   16        2.211   6.044   5.304  13.559
   17        2.219   6.103   5.275  13.596
   18        2.219   6.103   5.275  13.596
   19        2.218   6.102   5.275  13.595
   20        2.218   6.102   5.274  13.594
   21        2.219   6.103   5.275  13.596
   22        2.218   6.102   5.275  13.595
   23        2.218   6.102   5.274  13.594
   24        2.218   6.102   5.275  13.595
   25        2.219   6.103   5.275  13.596
   26        2.218   6.102   5.274  13.594
   27        2.219   6.103   5.275  13.596
   28        2.218   6.103   5.275  13.596
   29        2.218   6.102   5.274  13.594
   30        2.218   6.102   5.274  13.594
   31        2.218   6.102   5.274  13.594
   32        2.218   6.102   5.274  13.594
   33        2.222   6.110   5.282  13.614
   34        2.222   6.110   5.282  13.614
   35        2.222   6.110   5.282  13.614
   36        2.222   6.110   5.282  13.615
   37        2.222   6.110   5.282  13.614
   38        2.222   6.110   5.282  13.614
   39        2.222   6.109   5.281  13.612
   40        2.222   6.110   5.282  13.615
   41        2.222   6.110   5.282  13.614
   42        2.222   6.110   5.282  13.614
   43        2.222   6.110   5.282  13.614
   44        2.222   6.110   5.282  13.614
   45        2.222   6.109   5.281  13.612
   46        2.222   6.109   5.281  13.612
   47        2.222   6.110   5.282  13.614
   48        2.222   6.110   5.282  13.615
   49        2.217   6.050   5.318  13.586
   50        2.217   6.049   5.316  13.582
   51        2.217   6.050   5.317  13.583
   52        2.217   6.049   5.318  13.584
   53        2.217   6.050   5.318  13.586
   54        2.217   6.050   5.317  13.583
   55        2.217   6.050   5.318  13.584
   56        2.217   6.050   5.317  13.583
   57        2.217   6.050   5.318  13.586
   58        2.217   6.050   5.318  13.584
   59        2.217   6.049   5.316  13.582
   60        2.217   6.049   5.316  13.582
   61        2.215   6.047   5.318  13.580
   62        2.217   6.050   5.318  13.584
   63        2.217   6.050   5.318  13.584
   64        2.217   6.050   5.318  13.584
--------------------------------------------------
tot        141.895 388.885 338.832 869.612
 
    CHARGE:  cpu time      0.2424: real time      0.2436
    FORLOC:  cpu time      0.0073: real time      0.0074
    FORNL :  cpu time      1.3701: real time      1.3796
    STRESS:  cpu time      4.1323: real time      4.1582
    FORCOR:  cpu time      0.0310: real time      0.0312
    FORHAR:  cpu time      0.0121: real time      0.0122
    MIXING:  cpu time      0.0012: real time      0.0013
    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  3914.75803  3914.75803  3914.75803
  Ewald  326829.46586326829.58753************     0.31325     0.23624    -1.08910
  Hartree370192.82828370192.88714************     0.15110     0.10614    -0.47836
  E(xc)   -5575.87306 -5575.87312 -5588.30817     0.00018     0.00042    -0.00196
  Local  ************************744330.85702    -0.45044    -0.33801     1.54457
  n-local  2371.64194  2371.64183  2325.97963     0.00418     0.00725    -0.03524
  augment  5363.12257  5363.12189  5345.41632    -0.00376    -0.00351     0.01675
  Kinetic 20290.36916 20290.36510 20295.08752    -0.00973     0.00699    -0.03179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.61269   -64.61261   -23.95403     0.00478     0.01553    -0.07512
  in kB     -57.61111   -57.61104   -21.35832     0.00426     0.01385    -0.06698
  external pressure =      -45.53 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.65003681 eV

  energy  without entropy=     -559.64727502  energy(sigma->0) =     -559.64865591
 
 d Force = 0.1915352E-01[-0.206E-03, 0.385E-01]  d Energy = 0.1969989E-01-0.546E-03
 d Force =-0.2980365E+03[-0.299E+03,-0.297E+03]  d Ewald  =-0.2980354E+03-0.103E-02


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


    POTLOK:  cpu time      0.0297: real time      0.0298


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




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


    WAVPRE:  cpu time      0.0121: real time      0.0315
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15681.38 KBytes
  max/ min on nodes  :       1271.95        655.73

    ORTHCH:  cpu time      1.5532: real time      1.5618
     LOOP+:  cpu time    143.3076: real time    144.8436


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




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


    POTLOK:  cpu time      0.0260: real time      0.0271
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     21.7922: real time     21.9684
       DOS:  cpu time      0.0181: real time      0.0187
    CHARGE:  cpu time      0.2428: real time      0.2439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     22.0840: real time     22.2631

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.8956676E-02  (-0.1210050E+00)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9557424 magnetization 

  free energy =  -0.559641078505E+03  energy without entropy=  -0.559638218249E+03


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




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


    POTLOK:  cpu time      0.0336: real time      0.0391
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.1258: real time      4.1531
  RMM-DIIS:  cpu time      5.0663: real time      5.1085
    ORTHCH:  cpu time      1.0898: real time      1.0956
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2754: real time      0.2767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     10.5989: real time     10.6810

 eigenvalue-minimisations  :  6771
 total energy-change (2. order) :-0.1302708E-01  (-0.1362836E-01)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9532825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803

  free energy =  -0.559654105582E+03  energy without entropy=  -0.559651266136E+03


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




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


    POTLOK:  cpu time      0.0563: real time      0.0590
    SETDIJ:  cpu time      0.0043: real time      0.0043
    EDDIAG:  cpu time      4.2151: real time      4.2443
  RMM-DIIS:  cpu time      4.6336: real time      4.6709
    ORTHCH:  cpu time      1.0932: real time      1.0996
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2439: real time      0.2462
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.2506: real time     10.3285

 eigenvalue-minimisations  :  6114
 total energy-change (2. order) :-0.2939907E-02  (-0.2278221E-02)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9516149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4841
  0.8050  0.1631

  free energy =  -0.559657045490E+03  energy without entropy=  -0.559654180536E+03


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




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


    POTLOK:  cpu time      0.0380: real time      0.0386
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1378: real time      4.1628
  RMM-DIIS:  cpu time      5.5619: real time      5.6075
    ORTHCH:  cpu time      1.0922: real time      1.0992
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2453: real time      0.2465
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     11.0829: real time     11.1622

 eigenvalue-minimisations  :  7460
 total energy-change (2. order) : 0.6331576E-03  (-0.4176480E-03)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9529013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4026
  0.7805  0.3333  0.0939

  free energy =  -0.559656412332E+03  energy without entropy=  -0.559653542403E+03


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




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


    POTLOK:  cpu time      0.0324: real time      0.0389
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1050: real time      4.1304
  RMM-DIIS:  cpu time      5.4283: real time      5.4718
    ORTHCH:  cpu time      1.1125: real time      1.1185
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      0.2502: real time      0.2513
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.9586: real time     11.0414

 eigenvalue-minimisations  :  7117
 total energy-change (2. order) : 0.3006521E-03  (-0.5978070E-04)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9537497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4447
  0.7473  0.7473  0.0975  0.1866

  free energy =  -0.559656111680E+03  energy without entropy=  -0.559653266722E+03


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




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


    POTLOK:  cpu time      0.0393: real time      0.0400
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1242: real time      4.1514
  RMM-DIIS:  cpu time      4.9290: real time      4.9712
    ORTHCH:  cpu time      1.1111: real time      1.1182
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.2424: real time      0.2453
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.4544: real time     10.5344

 eigenvalue-minimisations  :  6435
 total energy-change (2. order) : 0.4614666E-04  (-0.1610646E-04)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9532512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5489
  0.9631  0.9631  0.5067  0.2159  0.0954

  free energy =  -0.559656065533E+03  energy without entropy=  -0.559653218317E+03


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




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


    POTLOK:  cpu time      0.0314: real time      0.0396
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1424: real time      4.1706
  RMM-DIIS:  cpu time      4.3194: real time      4.3539
    ORTHCH:  cpu time      1.1155: real time      1.1230
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2442: real time      0.2455
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      9.8611: real time      9.9407

 eigenvalue-minimisations  :  5697
 total energy-change (2. order) : 0.3060268E-05  (-0.1397128E-04)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9539738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  1.3276  1.3276  0.8855  0.0955  0.2034  0.2395

  free energy =  -0.559656062473E+03  energy without entropy=  -0.559653216203E+03


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




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


    POTLOK:  cpu time      0.0359: real time      0.0365
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.0804: real time      4.1067
  RMM-DIIS:  cpu time      4.3700: real time      4.4048
    ORTHCH:  cpu time      1.1242: real time      1.1303
       DOS:  cpu time      0.0174: real time      0.0175
    CHARGE:  cpu time      0.2646: real time      0.2658
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      9.8977: real time      9.9668

 eigenvalue-minimisations  :  5537
 total energy-change (2. order) : 0.2310032E-04  (-0.1248112E-04)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9536942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  1.3607  1.3607  0.8892  0.0955  0.2992  0.2548  0.1928

  free energy =  -0.559656039373E+03  energy without entropy=  -0.559653185701E+03


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




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


    POTLOK:  cpu time      0.0324: real time      0.0413
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2008: real time      4.2276
  RMM-DIIS:  cpu time      3.5262: real time      3.5544
    ORTHCH:  cpu time      1.1010: real time      1.1083
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.8668: real time      8.9381

 eigenvalue-minimisations  :  4526
 total energy-change (2. order) : 0.8690666E-05  (-0.3208376E-05)
 number of electron    1024.0001788 magnetization 
 augmentation part      247.9536942 magnetization 

  free energy =  -0.559656030682E+03  energy without entropy=  -0.559653183727E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.211   6.044   5.303  13.558
    3        2.211   6.044   5.304  13.559
    4        2.211   6.044   5.303  13.558
    5        2.211   6.044   5.303  13.558
    6        2.211   6.044   5.304  13.559
    7        2.211   6.044   5.303  13.558
    8        2.211   6.044   5.304  13.559
    9        2.211   6.044   5.304  13.559
   10        2.211   6.044   5.303  13.558
   11        2.211   6.044   5.304  13.559
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.303  13.558
   16        2.211   6.044   5.303  13.558
   17        2.218   6.103   5.274  13.595
   18        2.218   6.102   5.275  13.595
   19        2.218   6.102   5.274  13.595
   20        2.218   6.102   5.273  13.593
   21        2.218   6.103   5.274  13.595
   22        2.218   6.102   5.274  13.595
   23        2.218   6.102   5.273  13.593
   24        2.218   6.102   5.274  13.595
   25        2.218   6.103   5.274  13.595
   26        2.218   6.102   5.273  13.593
   27        2.218   6.102   5.275  13.596
   28        2.218   6.102   5.275  13.595
   29        2.218   6.102   5.273  13.593
   30        2.218   6.102   5.273  13.593
   31        2.218   6.102   5.273  13.593
   32        2.218   6.102   5.273  13.593
   33        2.222   6.110   5.282  13.614
   34        2.222   6.110   5.282  13.615
   35        2.222   6.110   5.282  13.614
   36        2.222   6.110   5.282  13.614
   37        2.222   6.110   5.282  13.615
   38        2.222   6.110   5.282  13.614
   39        2.222   6.109   5.281  13.612
   40        2.222   6.110   5.282  13.614
   41        2.222   6.110   5.282  13.615
   42        2.222   6.110   5.282  13.615
   43        2.222   6.110   5.282  13.615
   44        2.222   6.110   5.282  13.614
   45        2.222   6.109   5.281  13.612
   46        2.222   6.109   5.281  13.612
   47        2.222   6.110   5.282  13.614
   48        2.222   6.110   5.282  13.614
   49        2.217   6.050   5.317  13.585
   50        2.217   6.049   5.318  13.584
   51        2.217   6.050   5.318  13.584
   52        2.217   6.050   5.318  13.584
   53        2.217   6.050   5.317  13.585
   54        2.217   6.050   5.317  13.584
   55        2.217   6.050   5.318  13.584
   56        2.217   6.050   5.317  13.584
   57        2.217   6.050   5.317  13.585
   58        2.217   6.050   5.318  13.584
   59        2.217   6.049   5.318  13.584
   60        2.217   6.049   5.318  13.584
   61        2.216   6.047   5.317  13.580
   62        2.217   6.050   5.318  13.584
   63        2.217   6.050   5.318  13.584
   64        2.217   6.050   5.318  13.584
--------------------------------------------------
tot        141.894 388.884 338.833 869.610
 
    CHARGE:  cpu time      0.2501: real time      0.2513
    FORLOC:  cpu time      0.0074: real time      0.0074
    FORNL :  cpu time      1.3874: real time      1.3959
    STRESS:  cpu time      4.1652: real time      4.1925
    FORCOR:  cpu time      0.0311: real time      0.0313
    FORHAR:  cpu time      0.0123: real time      0.0124
    MIXING:  cpu time      0.0010: real time      0.0010
    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  3914.75803  3914.75803  3914.75803
  Ewald  326752.17454326752.31082************     0.27414     0.23192    -1.06202
  Hartree370116.67441370116.74230************     0.13373     0.10374    -0.46585
  E(xc)   -5575.86292 -5575.86295 -5588.30576     0.00016     0.00041    -0.00189
  Local  ************************744177.99666    -0.40000    -0.33064     1.50245
  n-local  2371.60306  2371.60583  2325.82491     0.00523     0.00921    -0.03775
  augment  5363.16381  5363.16402  5345.33097    -0.00184    -0.00375     0.01721
  Kinetic 20290.55774 20290.55654 20294.69723    -0.00380     0.00618    -0.02804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.57791   -64.57399   -24.18803     0.00761     0.01707    -0.07589
  in kB     -57.58010   -57.57660   -21.56696     0.00679     0.01522    -0.06766
  external pressure =      -45.57 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.65603068 eV

  energy  without entropy=     -559.65318373  energy(sigma->0) =     -559.65460720
 
 d Force = 0.6053309E-02[ 0.533E-02, 0.677E-02]  d Energy = 0.5993876E-02 0.594E-04
 d Force = 0.7719133E+02[ 0.771E+02, 0.772E+02]  d Ewald  = 0.7719133E+02 0.412E-05


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


    POTLOK:  cpu time      0.0298: real time      0.0300


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.005994  1 .order   -0.006053   -0.006773   -0.005333
  (g-gl).g = 0.316E-02      g.g   = 0.322E-02  gl.gl    = 0.208E-01
 g(Force)  = 0.322E-02   g(Stress)= 0.000E+00 ortho     = 0.587E-04
 gamma     =   0.15168
 trial     =   2.09821
 opt step  =   8.39282  (harmonic =   9.87056) maximal distance =0.01164800
 next E    =  -559.665968   (d E  =  -0.01593)


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


    WAVPRE:  cpu time      0.0126: real time      0.0290
    FEWALD:  cpu time      0.0016: real time      0.0016

 real space projection operators:
  total allocation   :      15733.97 KBytes
  max/ min on nodes  :       1274.91        657.84

    ORTHCH:  cpu time      1.5580: real time      1.5679
     LOOP+:  cpu time    111.5360: real time    112.4041


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




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


    POTLOK:  cpu time      0.0260: real time      0.0269
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     21.4653: real time     22.1248
       DOS:  cpu time      0.0206: real time      0.0210
    CHARGE:  cpu time      0.2443: real time      0.2457
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     21.7610: real time     22.4234

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.1261085E+00  (-0.1088405E+01)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9603651 magnetization 

  free energy =  -0.559529930918E+03  energy without entropy=  -0.559527310993E+03


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




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


    POTLOK:  cpu time      0.0325: real time      0.0379
    SETDIJ:  cpu time      0.0069: real time      0.0070
    EDDIAG:  cpu time      4.1203: real time      4.1468
  RMM-DIIS:  cpu time      5.0705: real time      5.1141
    ORTHCH:  cpu time      1.1103: real time      1.1170
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.2456: real time      0.2468
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.5904: real time     10.6739

 eigenvalue-minimisations  :  6852
 total energy-change (2. order) :-0.1165943E+00  (-0.1228871E+00)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9508268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  0.7357

  free energy =  -0.559646525186E+03  energy without entropy=  -0.559643840541E+03


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




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


    POTLOK:  cpu time      0.0367: real time      0.0376
    SETDIJ:  cpu time      0.0055: real time      0.0055
    EDDIAG:  cpu time      4.0854: real time      4.1111
  RMM-DIIS:  cpu time      4.6372: real time      4.6775
    ORTHCH:  cpu time      1.0936: real time      1.1000
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      0.2439: real time      0.2451
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.1137: real time     10.1881

 eigenvalue-minimisations  :  6236
 total energy-change (2. order) :-0.2179531E-01  (-0.2048309E-01)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9496306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.8278  0.2312

  free energy =  -0.559668320496E+03  energy without entropy=  -0.559665633304E+03


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




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


    POTLOK:  cpu time      0.0500: real time      0.0544
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2437: real time      4.2706
  RMM-DIIS:  cpu time      5.7328: real time      5.7815
    ORTHCH:  cpu time      1.1048: real time      1.1119
       DOS:  cpu time      0.0119: real time      0.0120
    CHARGE:  cpu time      0.2442: real time      0.2455
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     11.3924: real time     11.4808

 eigenvalue-minimisations  :  7665
 total energy-change (2. order) : 0.7537887E-03  (-0.3668565E-02)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9521185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4140
  0.7561  0.3863  0.0994

  free energy =  -0.559667566707E+03  energy without entropy=  -0.559664925948E+03


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




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


    POTLOK:  cpu time      0.0345: real time      0.0391
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.0829: real time      4.1095
  RMM-DIIS:  cpu time      5.8700: real time      5.9187
    ORTHCH:  cpu time      1.1228: real time      1.1289
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.2442: real time      0.2463
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     11.3618: real time     11.4502

 eigenvalue-minimisations  :  7842
 total energy-change (2. order) : 0.2022229E-02  (-0.5148457E-03)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9542093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4536
  0.7655  0.7655  0.1823  0.1011

  free energy =  -0.559665544479E+03  energy without entropy=  -0.559662847419E+03


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




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


    POTLOK:  cpu time      0.0395: real time      0.0401
    SETDIJ:  cpu time      0.0043: real time      0.0044
    EDDIAG:  cpu time      4.0686: real time      4.0929
  RMM-DIIS:  cpu time      5.1939: real time      5.2353
    ORTHCH:  cpu time      1.1658: real time      1.1735
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.2603: real time      0.2616
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.7420: real time     10.8174

 eigenvalue-minimisations  :  6893
 total energy-change (2. order) : 0.5108962E-03  (-0.1173807E-03)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9526617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5352
  0.9314  0.9314  0.5000  0.2183  0.0948

  free energy =  -0.559665033583E+03  energy without entropy=  -0.559662355406E+03


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




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


    POTLOK:  cpu time      0.0313: real time      0.0380
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.1483: real time      4.1746
  RMM-DIIS:  cpu time      4.8752: real time      4.9148
    ORTHCH:  cpu time      1.0952: real time      1.1034
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.2572: real time      0.2592
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     10.4151: real time     10.4980

 eigenvalue-minimisations  :  6495
 total energy-change (2. order) :-0.1041338E-04  (-0.1119605E-03)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9538770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  1.3167  1.3167  0.8739  0.0952  0.2302  0.1936

  free energy =  -0.559665043996E+03  energy without entropy=  -0.559662359091E+03


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




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


    POTLOK:  cpu time      0.0316: real time      0.0387
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.0905: real time      4.1172
  RMM-DIIS:  cpu time      5.4827: real time      5.5276
    ORTHCH:  cpu time      1.1060: real time      1.1123
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.2506: real time      0.2519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     10.9690: real time     11.0553

 eigenvalue-minimisations  :  7189
 total energy-change (2. order) : 0.1911122E-03  (-0.1398567E-03)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9543915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  1.3705  1.3705  0.8872  0.0952  0.2734  0.2591  0.1844

  free energy =  -0.559664852884E+03  energy without entropy=  -0.559662164170E+03


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




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


    POTLOK:  cpu time      0.0379: real time      0.0386
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.0922: real time      4.1173
  RMM-DIIS:  cpu time      4.9565: real time      4.9967
    ORTHCH:  cpu time      1.1101: real time      1.1166
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.2415: real time      0.2442
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.4466: real time     10.5220

 eigenvalue-minimisations  :  6453
 total energy-change (2. order) : 0.1590504E-03  (-0.2567377E-04)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9535255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  1.3738  1.3738  0.9795  0.9795  0.0952  0.2519  0.2093  0.1849

  free energy =  -0.559664693833E+03  energy without entropy=  -0.559662015311E+03


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




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


    POTLOK:  cpu time      0.0314: real time      0.0363
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1690: real time      4.1940
  RMM-DIIS:  cpu time      4.7661: real time      4.8035
    ORTHCH:  cpu time      1.1100: real time      1.1181
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.2477: real time      0.2490
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     10.3316: real time     10.4084

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) :-0.2856390E-04  (-0.1113424E-04)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9538672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7091
  1.9091  1.1977  1.1977  1.0765  0.0952  0.2767  0.2422  0.2025  0.1843

  free energy =  -0.559664722397E+03  energy without entropy=  -0.559662035265E+03


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




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


    POTLOK:  cpu time      0.0386: real time      0.0392
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1107: real time      4.1366
  RMM-DIIS:  cpu time      3.8573: real time      3.8875
    ORTHCH:  cpu time      1.0979: real time      1.1038
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2568: real time      0.2584
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      9.3699: real time      9.4343

 eigenvalue-minimisations  :  4988
 total energy-change (2. order) : 0.3493464E-04  (-0.4553262E-05)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9535701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  2.2606  1.1934  1.1934  1.0382  0.5275  0.0952  0.2744  0.2313  0.2022  0.1831

  free energy =  -0.559664687463E+03  energy without entropy=  -0.559662002705E+03


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




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


    POTLOK:  cpu time      0.0556: real time      0.0562
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1165: real time      4.1411
  RMM-DIIS:  cpu time      2.9201: real time      2.9442
    ORTHCH:  cpu time      1.1233: real time      1.1291
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.2224: real time      8.2776

 eigenvalue-minimisations  :  3689
 total energy-change (2. order) : 0.1187727E-06  (-0.1521859E-05)
 number of electron    1024.0001891 magnetization 
 augmentation part      247.9535701 magnetization 

  free energy =  -0.559664687344E+03  energy without entropy=  -0.559662002456E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.558
    2        2.211   6.044   5.304  13.559
    3        2.211   6.044   5.304  13.558
    4        2.211   6.044   5.304  13.559
    5        2.211   6.044   5.304  13.559
    6        2.211   6.044   5.304  13.558
    7        2.211   6.044   5.304  13.558
    8        2.211   6.044   5.303  13.558
    9        2.211   6.044   5.304  13.559
   10        2.211   6.044   5.304  13.559
   11        2.211   6.044   5.304  13.559
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.304  13.558
   14        2.211   6.044   5.303  13.558
   15        2.211   6.044   5.304  13.559
   16        2.211   6.044   5.303  13.558
   17        2.218   6.102   5.274  13.594
   18        2.218   6.102   5.274  13.594
   19        2.218   6.102   5.273  13.593
   20        2.218   6.102   5.273  13.593
   21        2.218   6.102   5.274  13.594
   22        2.218   6.102   5.273  13.593
   23        2.218   6.102   5.273  13.593
   24        2.218   6.102   5.273  13.593
   25        2.218   6.102   5.274  13.594
   26        2.218   6.102   5.273  13.593
   27        2.218   6.102   5.274  13.594
   28        2.218   6.102   5.274  13.594
   29        2.218   6.101   5.272  13.591
   30        2.218   6.102   5.273  13.593
   31        2.218   6.102   5.273  13.593
   32        2.218   6.102   5.273  13.593
   33        2.222   6.110   5.282  13.614
   34        2.222   6.110   5.282  13.614
   35        2.222   6.110   5.282  13.614
   36        2.222   6.110   5.281  13.613
   37        2.222   6.110   5.282  13.614
   38        2.222   6.110   5.282  13.614
   39        2.222   6.109   5.281  13.613
   40        2.222   6.110   5.281  13.613
   41        2.222   6.110   5.282  13.614
   42        2.222   6.110   5.282  13.614
   43        2.222   6.110   5.282  13.614
   44        2.222   6.110   5.282  13.614
   45        2.222   6.109   5.281  13.613
   46        2.222   6.109   5.281  13.613
   47        2.222   6.110   5.282  13.614
   48        2.222   6.110   5.281  13.613
   49        2.217   6.050   5.318  13.585
   50        2.217   6.050   5.318  13.585
   51        2.217   6.050   5.319  13.585
   52        2.217   6.050   5.318  13.585
   53        2.217   6.050   5.318  13.585
   54        2.217   6.050   5.318  13.585
   55        2.217   6.050   5.318  13.585
   56        2.217   6.050   5.318  13.585
   57        2.217   6.050   5.318  13.585
   58        2.217   6.050   5.318  13.585
   59        2.217   6.050   5.318  13.585
   60        2.217   6.050   5.318  13.585
   61        2.217   6.049   5.317  13.583
   62        2.217   6.050   5.318  13.585
   63        2.217   6.050   5.318  13.585
   64        2.217   6.050   5.318  13.585
--------------------------------------------------
tot        141.891 388.880 338.834 869.605
 
    CHARGE:  cpu time      0.2495: real time      0.2507
    FORLOC:  cpu time      0.0073: real time      0.0073
    FORNL :  cpu time      1.4227: real time      1.4328
    STRESS:  cpu time      4.2363: real time      4.2654
    FORCOR:  cpu time      0.0308: real time      0.0309
    FORHAR:  cpu time      0.0124: real time      0.0125
    MIXING:  cpu time      0.0011: real time      0.0011
    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  3914.75803  3914.75803  3914.75803
  Ewald  326520.82162326521.00285************     0.15778     0.22224    -0.97121
  Hartree369891.86438369891.95809************     0.08093     0.09797    -0.42755
  E(xc)   -5575.83866 -5575.83860 -5588.30301     0.00007     0.00040    -0.00173
  Local  ************************743722.91634    -0.24578    -0.31333     1.37393
  n-local  2371.61388  2371.62021  2325.54163     0.00504     0.00489    -0.02582
  augment  5363.25810  5363.26067  5345.10640     0.00292    -0.00447     0.01706
  Kinetic 20291.04496 20291.05143 20293.68594     0.01019     0.00407    -0.02376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.39062   -64.38061   -24.69033     0.01116     0.01177    -0.05908
  in kB     -57.41310   -57.40418   -22.01483     0.00995     0.01049    -0.05268
  external pressure =      -45.61 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.66468734 eV

  energy  without entropy=     -559.66200246  energy(sigma->0) =     -559.66334490
 
 d Force = 0.9222291E-02[ 0.244E-02, 0.160E-01]  d Energy = 0.8656662E-02 0.566E-03
 d Force = 0.2308961E+03[ 0.230E+03, 0.231E+03]  d Ewald  = 0.2308959E+03 0.124E-03


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


    POTLOK:  cpu time      0.0299: real time      0.0301


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




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


    WAVPRE:  cpu time      0.0123: real time      0.0394
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15744.52 KBytes
  max/ min on nodes  :       1275.33        658.41

    ORTHCH:  cpu time      1.5458: real time      1.5572
     LOOP+:  cpu time    143.2812: real time    144.8829


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




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


    POTLOK:  cpu time      0.0258: real time      0.0267
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     21.3802: real time     22.6567
       DOS:  cpu time      0.0206: real time      0.0207
    CHARGE:  cpu time      0.2581: real time      0.2593
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     21.6925: real time     22.9712

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) : 0.4217682E-02  (-0.3544397E-01)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9542033 magnetization 

  free energy =  -0.559660469780E+03  energy without entropy=  -0.559657849993E+03


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




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


    POTLOK:  cpu time      0.0422: real time      0.0430
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1960: real time      4.2184
  RMM-DIIS:  cpu time      5.0755: real time      5.1119
    ORTHCH:  cpu time      1.1143: real time      1.1202
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.2456: real time      0.2468
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.6807: real time     10.7475

 eigenvalue-minimisations  :  6750
 total energy-change (2. order) :-0.3771480E-02  (-0.4004286E-02)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9534792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588

  free energy =  -0.559664241261E+03  energy without entropy=  -0.559661614020E+03


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




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


    POTLOK:  cpu time      0.0490: real time      0.0496
    SETDIJ:  cpu time      0.0039: real time      0.0040
    EDDIAG:  cpu time      4.0489: real time      4.0713
  RMM-DIIS:  cpu time      4.4647: real time      4.4969
    ORTHCH:  cpu time      1.0882: real time      1.0942
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      0.2427: real time      0.2438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      9.9060: real time      9.9685

 eigenvalue-minimisations  :  5987
 total energy-change (2. order) :-0.8352386E-03  (-0.6771152E-03)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9530661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5129
  0.8392  0.1865

  free energy =  -0.559665076499E+03  energy without entropy=  -0.559662439607E+03


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




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


    POTLOK:  cpu time      0.0385: real time      0.0391
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.0476: real time      4.0693
  RMM-DIIS:  cpu time      5.4683: real time      5.5078
    ORTHCH:  cpu time      1.1143: real time      1.1204
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.2517: real time      0.2530
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.9279: real time     10.9969

 eigenvalue-minimisations  :  7250
 total energy-change (2. order) : 0.1422334E-03  (-0.1242216E-03)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9535008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4247
  0.7532  0.4262  0.0948

  free energy =  -0.559664934266E+03  energy without entropy=  -0.559662311434E+03


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




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


    POTLOK:  cpu time      0.0371: real time      0.0377
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.1301: real time      4.1522
  RMM-DIIS:  cpu time      5.4536: real time      5.4918
    ORTHCH:  cpu time      1.0987: real time      1.1058
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.2439: real time      0.2451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.9711: real time     11.0403

 eigenvalue-minimisations  :  7071
 total energy-change (2. order) : 0.5963235E-04  (-0.1777099E-04)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9538713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4699
  0.8008  0.8008  0.0984  0.1798

  free energy =  -0.559664874633E+03  energy without entropy=  -0.559662243779E+03


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




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


    POTLOK:  cpu time      0.0376: real time      0.0383
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.0982: real time      4.1212
  RMM-DIIS:  cpu time      3.9146: real time      3.9433
    ORTHCH:  cpu time      1.0962: real time      1.1022
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.2438: real time      0.2450
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      9.3989: real time      9.4585

 eigenvalue-minimisations  :  5164
 total energy-change (2. order) : 0.1809932E-04  (-0.4540153E-05)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9536265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5738
  0.9954  0.9954  0.5701  0.2130  0.0949

  free energy =  -0.559664856534E+03  energy without entropy=  -0.559662227890E+03


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




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


    POTLOK:  cpu time      0.0373: real time      0.0380
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.0563: real time      4.0780
  RMM-DIIS:  cpu time      3.9052: real time      3.9339
    ORTHCH:  cpu time      1.1466: real time      1.1527
       DOS:  cpu time      0.0141: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time      9.1636: real time      9.2207

 eigenvalue-minimisations  :  5134
 total energy-change (2. order) :-0.3887631E-05  (-0.4460539E-05)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9536265 magnetization 

  free energy =  -0.559664860422E+03  energy without entropy=  -0.559662231065E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.304  13.559
    2        2.211   6.044   5.304  13.559
    3        2.211   6.044   5.304  13.559
    4        2.211   6.044   5.304  13.559
    5        2.211   6.044   5.304  13.559
    6        2.211   6.044   5.304  13.559
    7        2.211   6.044   5.303  13.558
    8        2.211   6.044   5.303  13.558
    9        2.211   6.044   5.303  13.558
   10        2.211   6.044   5.304  13.559
   11        2.211   6.044   5.303  13.558
   12        2.211   6.044   5.305  13.559
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.302  13.557
   15        2.211   6.044   5.304  13.559
   16        2.211   6.044   5.303  13.558
   17        2.218   6.102   5.273  13.593
   18        2.218   6.102   5.273  13.593
   19        2.218   6.102   5.274  13.594
   20        2.218   6.102   5.274  13.593
   21        2.218   6.102   5.273  13.593
   22        2.218   6.102   5.274  13.594
   23        2.218   6.102   5.274  13.593
   24        2.218   6.102   5.274  13.594
   25        2.218   6.102   5.273  13.593
   26        2.218   6.102   5.274  13.593
   27        2.218   6.102   5.273  13.593
   28        2.218   6.102   5.273  13.593
   29        2.218   6.101   5.273  13.592
   30        2.218   6.102   5.274  13.593
   31        2.218   6.102   5.274  13.593
   32        2.218   6.102   5.274  13.593
   33        2.222   6.110   5.282  13.614
   34        2.222   6.110   5.282  13.614
   35        2.222   6.110   5.282  13.614
   36        2.222   6.110   5.281  13.613
   37        2.222   6.110   5.282  13.614
   38        2.222   6.110   5.282  13.614
   39        2.222   6.109   5.281  13.613
   40        2.222   6.110   5.281  13.613
   41        2.222   6.110   5.282  13.614
   42        2.222   6.110   5.282  13.614
   43        2.222   6.110   5.282  13.614
   44        2.222   6.110   5.282  13.614
   45        2.222   6.109   5.281  13.613
   46        2.222   6.109   5.281  13.613
   47        2.222   6.110   5.282  13.614
   48        2.222   6.110   5.281  13.613
   49        2.217   6.050   5.318  13.585
   50        2.217   6.050   5.319  13.586
   51        2.217   6.050   5.320  13.587
   52        2.217   6.050   5.317  13.584
   53        2.217   6.050   5.317  13.585
   54        2.217   6.050   5.320  13.587
   55        2.217   6.050   5.317  13.584
   56        2.217   6.050   5.320  13.587
   57        2.217   6.050   5.318  13.585
   58        2.217   6.050   5.317  13.584
   59        2.217   6.050   5.320  13.587
   60        2.217   6.050   5.319  13.586
   61        2.217   6.050   5.316  13.583
   62        2.217   6.050   5.318  13.584
   63        2.217   6.050   5.317  13.584
   64        2.217   6.050   5.318  13.584
--------------------------------------------------
tot        141.891 388.879 338.834 869.604
 
    CHARGE:  cpu time      0.2446: real time      0.2458
    FORLOC:  cpu time      0.0073: real time      0.0073
    FORNL :  cpu time      1.3734: real time      1.3811
    STRESS:  cpu time      4.1968: real time      4.2200
    FORCOR:  cpu time      0.0313: real time      0.0315
    FORHAR:  cpu time      0.0124: real time      0.0125
    MIXING:  cpu time      0.0010: real time      0.0011
    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  3914.75803  3914.75803  3914.75803
  Ewald  326479.18807326479.37758************     0.13695     0.22103    -0.95330
  Hartree369851.07491369851.17277************     0.07122     0.09731    -0.41982
  E(xc)   -5575.83296 -5575.83288 -5588.29963     0.00005     0.00040    -0.00171
  Local  ************************743640.56139    -0.21739    -0.31135     1.34877
  n-local  2371.62233  2371.62545  2325.50020     0.00474     0.00732    -0.02861
  augment  5363.27433  5363.27714  5345.08361     0.00349    -0.00454     0.01680
  Kinetic 20291.10778 20291.11495 20293.54751     0.01191     0.00389    -0.02358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.34143   -64.33407   -24.73587     0.01097     0.01405    -0.06146
  in kB     -57.36924   -57.36268   -22.05544     0.00978     0.01253    -0.05480
  external pressure =      -45.60 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.66486042 eV

  energy  without entropy=     -559.66223106  energy(sigma->0) =     -559.66354574
 
 d Force = 0.2576013E-03[ 0.744E-04, 0.441E-03]  d Energy = 0.1730778E-03 0.845E-04
 d Force = 0.4152608E+02[ 0.415E+02, 0.415E+02]  d Ewald  = 0.4152608E+02 0.658E-06


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


    POTLOK:  cpu time      0.0310: real time      0.0312


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




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


    WAVPRE:  cpu time      0.0112: real time      0.0133
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15746.06 KBytes
  max/ min on nodes  :       1275.19        658.12

    ORTHCH:  cpu time      1.5688: real time      1.5775
     LOOP+:  cpu time     90.2440: real time     91.9526


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0261: real time      0.0270
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     21.1965: real time     21.4369
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      0.2450: real time      0.2462
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     21.4889: real time     21.7314

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.8033392E-02  (-0.7666982E-01)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9513523 magnetization 

  free energy =  -0.559656823142E+03  energy without entropy=  -0.559654107564E+03


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0352: real time      0.0404
    SETDIJ:  cpu time      0.0042: real time      0.0042
    EDDIAG:  cpu time      4.1040: real time      4.1273
  RMM-DIIS:  cpu time      5.1391: real time      5.1787
    ORTHCH:  cpu time      1.0916: real time      1.0975
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.2454: real time      0.2467
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.6228: real time     10.6981

 eigenvalue-minimisations  :  6783
 total energy-change (2. order) :-0.9231282E-02  (-0.8780202E-02)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9520198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3647
  0.3647

  free energy =  -0.559666054424E+03  energy without entropy=  -0.559663329888E+03


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




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


    POTLOK:  cpu time      0.0368: real time      0.0378
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.0926: real time      4.1161
  RMM-DIIS:  cpu time      4.4872: real time      4.5217
    ORTHCH:  cpu time      1.1091: real time      1.1151
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2519: real time      0.2531
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      9.9860: real time     10.0522

 eigenvalue-minimisations  :  6084
 total energy-change (2. order) :-0.8561476E-03  (-0.1455896E-02)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9513551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3887
  0.6789  0.0986

  free energy =  -0.559666910572E+03  energy without entropy=  -0.559664153540E+03


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




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


    POTLOK:  cpu time      0.0309: real time      0.0379
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.0963: real time      4.1183
  RMM-DIIS:  cpu time      5.6639: real time      5.7076
    ORTHCH:  cpu time      1.0957: real time      1.1037
       DOS:  cpu time      0.0152: real time      0.0153
    CHARGE:  cpu time      0.2567: real time      0.2579
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     11.1637: real time     11.2458

 eigenvalue-minimisations  :  7506
 total energy-change (2. order) : 0.1283675E-03  (-0.3306214E-03)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9515639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3770
  0.7593  0.2745  0.0973

  free energy =  -0.559666782204E+03  energy without entropy=  -0.559664071537E+03


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




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


    POTLOK:  cpu time      0.0359: real time      0.0365
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.1711: real time      4.1934
  RMM-DIIS:  cpu time      4.7442: real time      4.7781
    ORTHCH:  cpu time      1.0927: real time      1.0988
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2752: real time      0.2765
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.3274: real time     10.3917

 eigenvalue-minimisations  :  6254
 total energy-change (2. order) : 0.2644059E-03  (-0.4128016E-04)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9532717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  0.9558  0.9558  0.0950  0.2043

  free energy =  -0.559666517798E+03  energy without entropy=  -0.559663797353E+03


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




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


    POTLOK:  cpu time      0.0315: real time      0.0365
    SETDIJ:  cpu time      0.0043: real time      0.0044
    EDDIAG:  cpu time      4.0792: real time      4.1018
  RMM-DIIS:  cpu time      4.5510: real time      4.5850
    ORTHCH:  cpu time      1.1022: real time      1.1084
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2435: real time      0.2447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.0155: real time     10.0844

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.1304172E-05  (-0.2470469E-04)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9533083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  1.3175  1.3175  0.0953  0.2614  0.1953

  free energy =  -0.559666516494E+03  energy without entropy=  -0.559663812955E+03


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




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


    POTLOK:  cpu time      0.0377: real time      0.0385
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.0786: real time      4.1007
  RMM-DIIS:  cpu time      5.0997: real time      5.1356
    ORTHCH:  cpu time      1.1437: real time      1.1498
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.2445: real time      0.2457
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     10.6127: real time     10.6789

 eigenvalue-minimisations  :  6586
 total energy-change (2. order) : 0.4045430E-04  (-0.3397753E-04)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9538241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  1.3659  1.3659  0.6660  0.0952  0.2383  0.1926

  free energy =  -0.559666476040E+03  energy without entropy=  -0.559663787315E+03


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




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


    POTLOK:  cpu time      0.0483: real time      0.0490
    SETDIJ:  cpu time      0.0041: real time      0.0042
    EDDIAG:  cpu time      4.2255: real time      4.2479
  RMM-DIIS:  cpu time      4.3422: real time      4.3735
    ORTHCH:  cpu time      1.0965: real time      1.1025
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.2699: real time      0.2712
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      9.9903: real time     10.0522

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.1309792E-04  (-0.6719191E-05)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9536132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  1.2689  1.2689  1.0094  0.0952  0.2514  0.2514  0.1864

  free energy =  -0.559666489138E+03  energy without entropy=  -0.559663794644E+03


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




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


    POTLOK:  cpu time      0.0404: real time      0.0412
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1063: real time      4.1289
  RMM-DIIS:  cpu time      3.0004: real time      3.0234
    ORTHCH:  cpu time      1.1129: real time      1.1190
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.2445: real time      0.2457
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      8.5120: real time      8.5656

 eigenvalue-minimisations  :  3865
 total energy-change (2. order) : 0.2438738E-04  (-0.1946568E-05)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9530809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  1.5150  1.0245  1.0245  0.7965  0.0952  0.2700  0.1998  0.1868

  free energy =  -0.559666464750E+03  energy without entropy=  -0.559663770949E+03


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0336: real time      0.0386
    SETDIJ:  cpu time      0.0040: real time      0.0041
    EDDIAG:  cpu time      4.0660: real time      4.0909
  RMM-DIIS:  cpu time      2.9390: real time      2.9625
    ORTHCH:  cpu time      1.0940: real time      1.1021
       DOS:  cpu time      0.0069: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      8.1436: real time      8.2052

 eigenvalue-minimisations  :  3666
 total energy-change (2. order) : 0.5016627E-06  (-0.1564192E-05)
 number of electron    1024.0001902 magnetization 
 augmentation part      247.9530809 magnetization 

  free energy =  -0.559666464249E+03  energy without entropy=  -0.559663766229E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.211   6.044   5.303  13.558
    3        2.211   6.044   5.303  13.558
    4        2.211   6.044   5.303  13.558
    5        2.211   6.044   5.303  13.558
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.303  13.558
    8        2.211   6.044   5.304  13.559
    9        2.211   6.044   5.304  13.559
   10        2.211   6.044   5.303  13.558
   11        2.211   6.044   5.304  13.558
   12        2.211   6.044   5.303  13.558
   13        2.211   6.044   5.303  13.558
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.303  13.558
   16        2.211   6.044   5.304  13.559
   17        2.218   6.102   5.273  13.593
   18        2.218   6.102   5.273  13.593
   19        2.218   6.102   5.274  13.593
   20        2.218   6.102   5.273  13.593
   21        2.218   6.102   5.273  13.593
   22        2.218   6.102   5.274  13.594
   23        2.218   6.102   5.273  13.593
   24        2.218   6.102   5.274  13.594
   25        2.218   6.102   5.273  13.593
   26        2.218   6.102   5.273  13.593
   27        2.218   6.102   5.274  13.593
   28        2.218   6.102   5.274  13.593
   29        2.218   6.102   5.275  13.594
   30        2.218   6.102   5.273  13.593
   31        2.218   6.102   5.273  13.593
   32        2.218   6.102   5.273  13.593
   33        2.222   6.110   5.282  13.613
   34        2.222   6.110   5.281  13.613
   35        2.222   6.110   5.282  13.613
   36        2.222   6.109   5.282  13.613
   37        2.222   6.110   5.281  13.613
   38        2.222   6.110   5.282  13.613
   39        2.222   6.109   5.281  13.612
   40        2.222   6.109   5.282  13.613
   41        2.222   6.110   5.281  13.613
   42        2.222   6.110   5.281  13.613
   43        2.222   6.110   5.281  13.613
   44        2.222   6.110   5.282  13.613
   45        2.222   6.109   5.281  13.612
   46        2.222   6.109   5.281  13.612
   47        2.222   6.110   5.281  13.613
   48        2.222   6.109   5.282  13.613
   49        2.217   6.050   5.318  13.585
   50        2.217   6.050   5.318  13.585
   51        2.217   6.050   5.318  13.585
   52        2.217   6.050   5.318  13.584
   53        2.217   6.050   5.318  13.585
   54        2.217   6.050   5.318  13.585
   55        2.217   6.050   5.317  13.584
   56        2.217   6.050   5.318  13.585
   57        2.217   6.050   5.318  13.585
   58        2.217   6.050   5.318  13.584
   59        2.217   6.050   5.318  13.585
   60        2.217   6.050   5.318  13.584
   61        2.217   6.050   5.319  13.585
   62        2.217   6.050   5.318  13.584
   63        2.217   6.050   5.318  13.584
   64        2.217   6.050   5.317  13.584
--------------------------------------------------
tot        141.888 388.875 338.821 869.585
 
    CHARGE:  cpu time      0.2422: real time      0.2450
    FORLOC:  cpu time      0.0073: real time      0.0074
    FORNL :  cpu time      1.3748: real time      1.3831
    STRESS:  cpu time      4.1834: real time      4.2092
    FORCOR:  cpu time      0.0312: real time      0.0314
    FORHAR:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0013: real time      0.0013
    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  3914.75803  3914.75803  3914.75803
  Ewald  326356.18052326356.38974************     0.20436     0.21940    -0.93858
  Hartree369729.25719369729.36466************     0.10404     0.09665    -0.41244
  E(xc)   -5575.76201 -5575.76191 -5588.24080     0.00013     0.00039    -0.00167
  Local  ************************743391.88454    -0.31466    -0.30894     1.32556
  n-local  2371.43876  2371.44369  2325.20207     0.00507     0.00705    -0.03008
  augment  5363.23850  5363.24096  5345.17377     0.00264    -0.00459     0.01706
  Kinetic 20290.78567 20290.79185 20293.22420     0.00975     0.00361    -0.02166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.60318   -64.59410   -25.34662     0.01132     0.01356    -0.06181
  in kB     -57.60263   -57.59453   -22.60000     0.01010     0.01209    -0.05512
  external pressure =      -45.93 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.66646425 eV

  energy  without entropy=     -559.66376623  energy(sigma->0) =     -559.66511524
 
 d Force = 0.1707585E-02[ 0.108E-02, 0.234E-02]  d Energy = 0.1603827E-02 0.104E-03
 d Force = 0.1202686E+03[ 0.120E+03, 0.120E+03]  d Ewald  = 0.1202686E+03-0.881E-05


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


    POTLOK:  cpu time      0.0299: real time      0.0301


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001604  1 .order   -0.001708   -0.002337   -0.001078
  (g-gl).g = 0.614E-03      g.g   = 0.640E-03  gl.gl    = 0.322E-02
 g(Force)  = 0.640E-03   g(Stress)= 0.000E+00 ortho     = 0.656E-04
 gamma     =   0.19060
 trial     =   3.58413
 opt step  =   6.65079  (harmonic =   6.65079) maximal distance =0.00498632
 next E    =  -559.667029   (d E  =  -0.00217)


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


    WAVPRE:  cpu time      0.0119: real time      0.0298
    FEWALD:  cpu time      0.0014: real time      0.0014

 real space projection operators:
  total allocation   :      15747.33 KBytes
  max/ min on nodes  :       1275.19        658.12

    ORTHCH:  cpu time      1.5749: real time      1.5855
     LOOP+:  cpu time    118.3527: real time    119.2697


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0258: real time      0.0269
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     21.1610: real time     21.3199
       DOS:  cpu time      0.0205: real time      0.0206
    CHARGE:  cpu time      0.2445: real time      0.2457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     21.4587: real time     21.6200

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.6642293E-02  (-0.5646872E-01)
 number of electron    1024.0001900 magnetization 
 augmentation part      247.9509988 magnetization 

  free energy =  -0.559659822457E+03  energy without entropy=  -0.559657044298E+03


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0481: real time      0.0489
    SETDIJ:  cpu time      0.0041: real time      0.0042
    EDDIAG:  cpu time      4.0623: real time      4.0848
  RMM-DIIS:  cpu time      5.1024: real time      5.1422
    ORTHCH:  cpu time      1.1404: real time      1.1468
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2576: real time      0.2589
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.6190: real time     10.6898

 eigenvalue-minimisations  :  6777
 total energy-change (2. order) :-0.6802121E-02  (-0.6475004E-02)
 number of electron    1024.0001900 magnetization 
 augmentation part      247.9518232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3666
  0.3666

  free energy =  -0.559666624577E+03  energy without entropy=  -0.559663840051E+03


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




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


    POTLOK:  cpu time      0.0309: real time      0.0384
    SETDIJ:  cpu time      0.0056: real time      0.0056
    EDDIAG:  cpu time      4.0911: real time      4.1150
  RMM-DIIS:  cpu time      4.5408: real time      4.5764
    ORTHCH:  cpu time      1.0893: real time      1.0955
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      0.2452: real time      0.2465
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     10.0195: real time     10.0939

 eigenvalue-minimisations  :  6017
 total energy-change (2. order) :-0.6374909E-03  (-0.1073318E-02)
 number of electron    1024.0001900 magnetization 
 augmentation part      247.9511442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3930
  0.6873  0.0988

  free energy =  -0.559667262068E+03  energy without entropy=  -0.559664453082E+03


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




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


    POTLOK:  cpu time      0.0358: real time      0.0365
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.0828: real time      4.1045
  RMM-DIIS:  cpu time      5.5917: real time      5.6349
    ORTHCH:  cpu time      1.1209: real time      1.1295
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2431: real time      0.2442
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     11.0820: real time     11.1574

 eigenvalue-minimisations  :  7493
 total energy-change (2. order) : 0.7835790E-04  (-0.2431550E-03)
 number of electron    1024.0001899 magnetization 
 augmentation part      247.9515023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3763
  0.7639  0.2677  0.0974

  free energy =  -0.559667183710E+03  energy without entropy=  -0.559664412513E+03


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




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


    POTLOK:  cpu time      0.0362: real time      0.0368
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.1024: real time      4.1238
  RMM-DIIS:  cpu time      4.7171: real time      4.7502
    ORTHCH:  cpu time      1.1062: real time      1.1123
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2450: real time      0.2462
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     10.2151: real time     10.2773

 eigenvalue-minimisations  :  6228
 total energy-change (2. order) : 0.2004990E-03  (-0.3027965E-04)
 number of electron    1024.0001900 magnetization 
 augmentation part      247.9529100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5922
  1.0351  1.0351  0.0950  0.2035

  free energy =  -0.559666983211E+03  energy without entropy=  -0.559664203187E+03


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




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


    POTLOK:  cpu time      0.0367: real time      0.0374
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.0815: real time      4.1031
  RMM-DIIS:  cpu time      4.4160: real time      4.4484
    ORTHCH:  cpu time      1.1163: real time      1.1221
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2442: real time      0.2461
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      9.9024: real time      9.9649

 eigenvalue-minimisations  :  5889
 total energy-change (2. order) :-0.4032045E-06  (-0.2055746E-04)
 number of electron    1024.0001900 magnetization 
 augmentation part      247.9529954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  1.3343  1.3343  0.0953  0.1973  0.2683

  free energy =  -0.559666983615E+03  energy without entropy=  -0.559664219507E+03


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




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


    POTLOK:  cpu time      0.0381: real time      0.0387
    SETDIJ:  cpu time      0.0041: real time      0.0041
    EDDIAG:  cpu time      4.0926: real time      4.1142
  RMM-DIIS:  cpu time      4.6868: real time      4.7203
    ORTHCH:  cpu time      1.0983: real time      1.1045
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.2448: real time      0.2463
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     10.1681: real time     10.2317

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) : 0.3187556E-04  (-0.2335194E-04)
 number of electron    1024.0001900 magnetization 
 augmentation part      247.9533375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  1.3431  1.3431  0.8290  0.0952  0.1961  0.2367

  free energy =  -0.559666951739E+03  energy without entropy=  -0.559664197985E+03


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




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


    POTLOK:  cpu time      0.0338: real time      0.0377
    SETDIJ:  cpu time      0.0040: real time      0.0040
    EDDIAG:  cpu time      4.2222: real time      4.2449
  RMM-DIIS:  cpu time      3.9951: real time      4.0234
    ORTHCH:  cpu time      1.1220: real time      1.1281
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      9.3795: real time      9.4406

 eigenvalue-minimisations  :  5108
 total energy-change (2. order) :-0.7569790E-05  (-0.4091227E-05)
 number of electron    1024.0001900 magnetization 
 augmentation part      247.9533375 magnetization 

  free energy =  -0.559666959309E+03  energy without entropy=  -0.559664199857E+03


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.211   6.044   5.302  13.557
    3        2.211   6.044   5.303  13.558
    4        2.211   6.044   5.304  13.559
    5        2.211   6.044   5.302  13.557
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.304  13.559
    8        2.211   6.044   5.303  13.558
    9        2.211   6.044   5.302  13.557
   10        2.211   6.044   5.302  13.557
   11        2.211   6.044   5.302  13.557
   12        2.211   6.044   5.302  13.557
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.302  13.557
   16        2.211   6.044   5.303  13.558
   17        2.218   6.102   5.274  13.593
   18        2.218   6.102   5.273  13.593
   19        2.218   6.102   5.274  13.594
   20        2.218   6.102   5.274  13.594
   21        2.218   6.102   5.274  13.593
   22        2.218   6.102   5.274  13.594
   23        2.218   6.102   5.274  13.594
   24        2.218   6.102   5.274  13.594
   25        2.218   6.102   5.274  13.593
   26        2.218   6.102   5.274  13.594
   27        2.218   6.102   5.273  13.593
   28        2.218   6.102   5.274  13.593
   29        2.218   6.102   5.274  13.593
   30        2.218   6.102   5.274  13.593
   31        2.218   6.102   5.274  13.594
   32        2.218   6.102   5.274  13.593
   33        2.222   6.109   5.281  13.613
   34        2.222   6.109   5.281  13.613
   35        2.222   6.109   5.281  13.613
   36        2.222   6.109   5.282  13.613
   37        2.222   6.109   5.281  13.613
   38        2.222   6.109   5.281  13.613
   39        2.222   6.109   5.281  13.613
   40        2.222   6.109   5.282  13.613
   41        2.222   6.109   5.281  13.613
   42        2.222   6.109   5.281  13.613
   43        2.222   6.109   5.281  13.613
   44        2.222   6.109   5.281  13.612
   45        2.222   6.109   5.281  13.613
   46        2.222   6.109   5.281  13.613
   47        2.222   6.109   5.281  13.613
   48        2.222   6.109   5.282  13.613
   49        2.217   6.050   5.318  13.585
   50        2.217   6.050   5.318  13.585
   51        2.217   6.050   5.317  13.584
   52        2.217   6.050   5.317  13.584
   53        2.217   6.050   5.318  13.585
   54        2.217   6.050   5.317  13.584
   55        2.217   6.050   5.317  13.584
   56        2.217   6.050   5.317  13.584
   57        2.217   6.050   5.318  13.585
   58        2.217   6.050   5.317  13.584
   59        2.217   6.050   5.318  13.585
   60        2.217   6.050   5.318  13.585
   61        2.216   6.049   5.316  13.582
   62        2.217   6.050   5.317  13.584
   63        2.217   6.050   5.317  13.584
   64        2.217   6.050   5.317  13.584
--------------------------------------------------
tot        141.885 388.872 338.812 869.569
 
    CHARGE:  cpu time      0.2558: real time      0.2572
    FORLOC:  cpu time      0.0073: real time      0.0074
    FORNL :  cpu time      1.4908: real time      1.4996
    STRESS:  cpu time      4.2151: real time      4.2389
    FORCOR:  cpu time      0.0311: real time      0.0312
    FORHAR:  cpu time      0.0123: real time      0.0124
    MIXING:  cpu time      0.0010: real time      0.0010
    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  3914.75803  3914.75803  3914.75803
  Ewald  326250.97007326251.19582************     0.26218     0.21792    -0.92602
  Hartree369630.03859369630.15407************     0.13224     0.09593    -0.40652
  E(xc)   -5575.70086 -5575.70075 -5588.18949     0.00019     0.00039    -0.00165
  Local  ************************743184.27489    -0.39803    -0.30673     1.30627
  n-local  2371.28872  2371.29143  2324.87384     0.00431     0.00549    -0.02802
  augment  5363.21790  5363.22002  5345.26104     0.00183    -0.00457     0.01719
  Kinetic 20290.55873 20290.56395 20292.94977     0.00765     0.00353    -0.02017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -64.80510   -64.79853   -25.75341     0.01038     0.01196    -0.05892
  in kB     -57.78267   -57.77681   -22.96271     0.00926     0.01066    -0.05253
  external pressure =      -46.17 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -559.66695931 eV

  energy  without entropy=     -559.66419986  energy(sigma->0) =     -559.66557958
 
 d Force = 0.5786016E-03[ 0.235E-03, 0.922E-03]  d Energy = 0.4950602E-03 0.835E-04
 d Force = 0.1028452E+03[ 0.103E+03, 0.103E+03]  d Ewald  = 0.1028452E+03-0.552E-05


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


    POTLOK:  cpu time      0.0334: real time      0.0336


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     98.9108: real time     99.6201
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.211   6.044   5.303  13.558
    2        2.211   6.044   5.302  13.557
    3        2.211   6.044   5.303  13.558
    4        2.211   6.044   5.304  13.559
    5        2.211   6.044   5.302  13.557
    6        2.211   6.044   5.303  13.558
    7        2.211   6.044   5.304  13.559
    8        2.211   6.044   5.303  13.558
    9        2.211   6.044   5.302  13.557
   10        2.211   6.044   5.302  13.557
   11        2.211   6.044   5.302  13.557
   12        2.211   6.044   5.302  13.557
   13        2.211   6.044   5.304  13.559
   14        2.211   6.044   5.304  13.559
   15        2.211   6.044   5.302  13.557
   16        2.211   6.044   5.303  13.558
   17        2.218   6.102   5.274  13.593
   18        2.218   6.102   5.273  13.593
   19        2.218   6.102   5.274  13.594
   20        2.218   6.102   5.274  13.594
   21        2.218   6.102   5.274  13.593
   22        2.218   6.102   5.274  13.594
   23        2.218   6.102   5.274  13.594
   24        2.218   6.102   5.274  13.594
   25        2.218   6.102   5.274  13.593
   26        2.218   6.102   5.274  13.594
   27        2.218   6.102   5.273  13.593
   28        2.218   6.102   5.274  13.593
   29        2.218   6.102   5.274  13.593
   30        2.218   6.102   5.274  13.593
   31        2.218   6.102   5.274  13.594
   32        2.218   6.102   5.274  13.593
   33        2.222   6.109   5.281  13.613
   34        2.222   6.109   5.281  13.613
   35        2.222   6.109   5.281  13.613
   36        2.222   6.109   5.282  13.613
   37        2.222   6.109   5.281  13.613
   38        2.222   6.109   5.281  13.613
   39        2.222   6.109   5.281  13.613
   40        2.222   6.109   5.282  13.613
   41        2.222   6.109   5.281  13.613
   42        2.222   6.109   5.281  13.613
   43        2.222   6.109   5.281  13.613
   44        2.222   6.109   5.281  13.612
   45        2.222   6.109   5.281  13.613
   46        2.222   6.109   5.281  13.613
   47        2.222   6.109   5.281  13.613
   48        2.222   6.109   5.282  13.613
   49        2.217   6.050   5.318  13.585
   50        2.217   6.050   5.318  13.585
   51        2.217   6.050   5.317  13.584
   52        2.217   6.050   5.317  13.584
   53        2.217   6.050   5.318  13.585
   54        2.217   6.050   5.317  13.584
   55        2.217   6.050   5.317  13.584
   56        2.217   6.050   5.317  13.584
   57        2.217   6.050   5.318  13.585
   58        2.217   6.050   5.317  13.584
   59        2.217   6.050   5.318  13.585
   60        2.217   6.050   5.318  13.585
   61        2.216   6.049   5.316  13.582
   62        2.217   6.050   5.317  13.584
   63        2.217   6.050   5.317  13.584
   64        2.217   6.050   5.317  13.584
--------------------------------------------------
tot        141.885 388.872 338.812 869.569
 

 total amount of memory used by VASP MPI-rank0    74779. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3092. kBytes
   fftplans  :       2253. kBytes
   grid      :       3152. kBytes
   one-center:         62. kBytes
   wavefun   :      36220. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1566.551
                            User time (sec):     1561.288
                          System time (sec):        5.263
                         Elapsed time (sec):     1711.483
  
                   Maximum memory used (kb):      410068.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       355734
                          Major page faults:          160
                 Voluntary context switches:        36828
