vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex                        
  
 MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
  svn 13539
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2021.09.27  16:14:32
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
 POTCAR:    PAW_PBE Sn_d 06Sep2000                
 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Sn_d 06Sep2000                
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [  7.86, 15.87] = [ 17.31, 70.56] Ry 
 Optimized for a Real-space Cutoff    1.72 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     7.861     3.559    0.65E-04    0.14E-03    0.33E-07
   0      8     7.861    20.730    0.74E-04    0.15E-03    0.30E-07
   1      8     7.861     3.279    0.66E-04    0.55E-04    0.41E-07
   1      8     7.861     4.693    0.27E-03    0.19E-03    0.35E-06
   2      7     7.861    67.616    0.24E-03    0.54E-03    0.98E-07
   2      7     7.861    62.420    0.24E-03    0.53E-03    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [  7.86, 15.87] = [ 17.31, 70.56] Ry 
 Optimized for a Real-space Cutoff    1.57 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      6     7.861     5.880    0.76E-04    0.23E-03    0.84E-07
   2      6     7.861     7.804    0.81E-04    0.48E-03    0.11E-06
   0      7     7.861    20.557    0.54E-04    0.19E-03    0.35E-07
   0      7     7.861     9.400    0.71E-04    0.24E-03    0.45E-07
   1      7     7.861    94.178    0.32E-03    0.49E-03    0.11E-06
   1      7     7.861    56.401    0.31E-03    0.47E-03    0.11E-06
  PAW_PBE Mo_sv 02Feb2006               :
 energy of atom  1       EATOM=-1862.2866
 kinetic energy error for atom=    0.1354 (will be added to EATOM!!)
  PAW_PBE Sn_d 06Sep2000                :
 energy of atom  2       EATOM=-1893.1092
 kinetic energy error for atom=    0.0452 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.083  0.084  0.201-  74 2.64 104 2.71  80 2.71  32 2.71   8 2.71
   2  0.493  0.753  0.072-  98 1.17
   3  0.083  0.084  0.527-  26 2.04 109 2.48 102 2.71  30 2.71  78 2.71   6 2.71 100 2.71  28 2.71
                            76 2.71   4 2.71
   4  0.250  0.250  0.473-  53 2.71  41 2.71  17 2.71   5 2.71  51 2.71  39 2.71  15 2.71   3 2.71

   5  0.083  0.084  0.418- 100 2.71  76 2.71  28 2.71   4 2.71 108 2.71  36 2.71  84 2.71  12 2.71

   6  0.250  0.250  0.581-  26 2.45  51 2.71  39 2.71  15 2.71   3 2.71  59 2.71  23 2.71  47 2.71
                            11 2.71  19 3.06
   7  0.397  0.789  0.428-  65 0.49  28 2.25  64 2.48  36 2.60  16 2.70 109 2.72  41 2.79  72 2.81
                            63 2.89  52 2.90  29 2.99  24 3.01
   8  0.250  0.250  0.255-  57 2.71  45 2.71  21 2.71   9 2.71  49 2.71  37 2.71  13 2.71   1 2.71
                            74 2.81
   9  0.083  0.084  0.309-  74 1.39 108 2.71  84 2.71  36 2.71  12 2.71 104 2.71  80 2.71  32 2.71
                             8 2.71
  10  0.250  0.250  0.690-  19 1.77  59 2.71  47 2.71  23 2.71  11 2.71  79 2.82
  11  0.083  0.084  0.636-  79 1.14  19 1.16  26 1.43 106 2.71  82 2.71  34 2.71  10 2.71 102 2.71
                            30 2.71  78 2.71   6 2.71
  12  0.250  0.250  0.364-  57 2.71  45 2.71  21 2.71   9 2.71  53 2.71  41 2.71  17 2.71   5 2.71

  13  0.083  0.417  0.201-  92 2.71  80 2.71  20 2.71   8 2.71
  14  0.615  0.552  0.885-  62 0.10
  15  0.083  0.417  0.527-  90 2.71  78 2.71  18 2.71   6 2.71  88 2.71  76 2.71  16 2.71   4 2.71
                            31 2.77
  16  0.250  0.584  0.473-   7 2.70  53 2.71  17 2.71  65 2.71  29 2.71  51 2.71  15 2.71  63 2.71
                            27 2.71 109 3.15
  17  0.083  0.417  0.418-  88 2.71  76 2.71  16 2.71   4 2.71  96 2.71  84 2.71  24 2.71  12 2.71

  18  0.250  0.584  0.581-  51 2.71  15 2.71  63 2.71  27 2.71  59 2.71  23 2.71  71 2.71  35 2.71

  19  0.110  0.141  0.670-  79 1.09  11 1.16  10 1.77  82 2.17  26 2.38  34 2.54  23 2.80 106 2.83
                             6 3.06  47 3.09
  20  0.250  0.584  0.255-  57 2.71  21 2.71  69 2.71  33 2.71  49 2.71  13 2.71  61 2.71  25 2.71

  21  0.083  0.417  0.309-  96 2.71  84 2.71  24 2.71  12 2.71  92 2.71  80 2.71  20 2.71   8 2.71
                            74 2.77  50 3.03
  22  0.250  0.584  0.690-  59 2.71  23 2.71  71 2.71  35 2.71  67 3.09
  23  0.083  0.417  0.636-  31 2.13  94 2.71  82 2.71  22 2.71  10 2.71  90 2.71  78 2.71  18 2.71
                             6 2.71  19 2.80  26 3.01
  24  0.250  0.584  0.364-  57 2.71  21 2.71  69 2.71  33 2.71  53 2.71  17 2.71  65 2.71  29 2.71
                             7 3.01
  25  0.083  0.750  0.201- 104 2.71  92 2.71  32 2.71  20 2.71
  26  0.021  0.131  0.593-  11 1.43  78 1.53   3 2.04 102 2.26  79 2.33  19 2.38   6 2.45  43 2.77
                            83 2.86  31 2.92  30 2.96  23 3.01
  27  0.083  0.750  0.527- 109 2.35 102 2.71  90 2.71  30 2.71  18 2.71 100 2.71  88 2.71  28 2.71
                            16 2.71
  28  0.250  0.917  0.473- 109 0.86   7 2.25  41 2.71   5 2.71  65 2.71  29 2.71  39 2.71   3 2.71
                            63 2.71  27 2.71
  29  0.083  0.750  0.418- 100 2.71  88 2.71  28 2.71  16 2.71 108 2.71  96 2.71  36 2.71  24 2.71
                             7 2.99
  30  0.250  0.917  0.581-  67 2.19 109 2.29  39 2.71   3 2.71  63 2.71  27 2.71  47 2.71  11 2.71
                            71 2.71  35 2.71  26 2.96
  31  0.887  0.410  0.599-  78 1.61  95 1.68  90 1.73  43 1.78  23 2.13  87 2.43  15 2.77  26 2.92
                            82 3.05  94 3.11
  32  0.250  0.917  0.255-  45 2.71   9 2.71  69 2.71  33 2.71  37 2.71   1 2.71  61 2.71  25 2.71

  33  0.083  0.750  0.309- 108 2.71  96 2.71  36 2.71  24 2.71 104 2.71  92 2.71  32 2.71  20 2.71

  34  0.250  0.917  0.690-  67 1.98  79 2.50  19 2.54  47 2.71  11 2.71  71 2.71  35 2.71
  35  0.083  0.750  0.636- 106 2.71  94 2.71  34 2.71  22 2.71 102 2.71  90 2.71  30 2.71  18 2.71
                            67 2.91  79 3.07
  36  0.250  0.917  0.364-   7 2.60  45 2.71   9 2.71  69 2.71  33 2.71  41 2.71   5 2.71  65 2.71
                            29 2.71
  37  0.416  0.084  0.201-  68 2.71  32 2.71  44 2.71   8 2.71
  38  0.728  0.062  0.917-  91 3.01
  39  0.416  0.084  0.527- 109 2.32  66 2.71  30 2.71  42 2.71   6 2.71  64 2.71  28 2.71  40 2.71
                             4 2.71
  40  0.583  0.250  0.473-  53 2.71  41 2.71  89 2.71  77 2.71  51 2.71  39 2.71  87 2.71  75 2.71

  41  0.416  0.084  0.418-  64 2.71  28 2.71  40 2.71   4 2.71  72 2.71  36 2.71  48 2.71  12 2.71
                             7 2.79
  42  0.583  0.250  0.581-  43 1.72  51 2.71  39 2.71  87 2.71  75 2.71  59 2.71  47 2.71  95 2.71
                            83 2.71
  43  0.761  0.270  0.594-  78 1.51  42 1.72  31 1.78  95 1.84  83 2.12  87 2.38  75 2.60  26 2.77

  44  0.583  0.250  0.255-  57 2.71  45 2.71  93 2.71  81 2.71  49 2.71  37 2.71  85 2.71  73 2.71

  45  0.416  0.084  0.309-  72 2.71  36 2.71  48 2.71  12 2.71  68 2.71  32 2.71  44 2.71   8 2.71

  46  0.583  0.250  0.690- 103 1.78  59 2.71  47 2.71  95 2.71  83 2.71
  47  0.416  0.084  0.636-  67 2.26  70 2.71  34 2.71  46 2.71  10 2.71  66 2.71  30 2.71  42 2.71
                             6 2.71  19 3.09
  48  0.583  0.250  0.364-  50 2.53  57 2.71  45 2.71  93 2.71  81 2.71  53 2.71  41 2.71  89 2.71
                            77 2.71
  49  0.416  0.417  0.201-  56 2.71  44 2.71  20 2.71   8 2.71
  50  0.772  0.424  0.337-  93 0.82  96 2.17  84 2.26  89 2.35  60 2.45  48 2.53  21 3.03  92 3.10

  51  0.416  0.417  0.527-  54 2.71  42 2.71  18 2.71   6 2.71  52 2.71  40 2.71  16 2.71   4 2.71

  52  0.583  0.584  0.473-  53 2.71  65 2.71  89 2.71 101 2.71  51 2.71  63 2.71  87 2.71  99 2.71
                             7 2.90
  53  0.416  0.417  0.418-  52 2.71  40 2.71  16 2.71   4 2.71  60 2.71  24 2.71  48 2.71  12 2.71

  54  0.583  0.584  0.581-  51 2.71  63 2.71  87 2.71  99 2.71  59 2.71  95 2.71  71 2.71 107 2.71

  55  0.739  0.546  0.695- 103 1.49  58 1.52  94 1.71  95 2.09 107 2.57
  56  0.583  0.584  0.255-  57 2.71  69 2.71  93 2.71 105 2.71  49 2.71  61 2.71  85 2.71  97 2.71

  57  0.416  0.417  0.309-  60 2.71  48 2.71  24 2.71  12 2.71  56 2.71  44 2.71  20 2.71   8 2.71

  58  0.583  0.584  0.690- 103 1.48  55 1.52  59 2.71  95 2.71  71 2.71 107 2.71
  59  0.416  0.417  0.636- 103 2.63  58 2.71  22 2.71  46 2.71  10 2.71  54 2.71  18 2.71  42 2.71
                             6 2.71
  60  0.583  0.584  0.364-  50 2.45  57 2.71  69 2.71  93 2.71 105 2.71  53 2.71  65 2.71  89 2.71
                           101 2.71
  61  0.416  0.750  0.201-  68 2.71  56 2.71  32 2.71  20 2.71
  62  0.615  0.542  0.883-  14 0.10
  63  0.416  0.750  0.527- 109 2.18  66 2.71  54 2.71  30 2.71  18 2.71  64 2.71  52 2.71  28 2.71
                            16 2.71   7 2.89
  64  0.583  0.917  0.473-   7 2.48  41 2.71  65 2.71  77 2.71 101 2.71  39 2.71  63 2.71  75 2.71
                            99 2.71 109 3.13
  65  0.416  0.750  0.418-   7 0.49  64 2.71  52 2.71  28 2.71  16 2.71  72 2.71  60 2.71  36 2.71
                            24 2.71 109 3.17
  66  0.583  0.917  0.581-  67 2.66  39 2.71  63 2.71  75 2.71  99 2.71  47 2.71  71 2.71  83 2.71
                           107 2.71
  67  0.377  0.847  0.641-  71 0.99  34 1.98  30 2.19  47 2.26  70 2.49  66 2.66  35 2.91  22 3.09

  68  0.583  0.917  0.255-  45 2.71  69 2.71  81 2.71 105 2.71  37 2.71  61 2.71  73 2.71  97 2.71

  69  0.416  0.750  0.309-  72 2.71  60 2.71  36 2.71  24 2.71  68 2.71  56 2.71  32 2.71  20 2.71

  70  0.583  0.917  0.690-  67 2.49  47 2.71  71 2.71  83 2.71 107 2.71
  71  0.416  0.750  0.636-  67 0.99  70 2.71  58 2.71  34 2.71  22 2.71  66 2.71  54 2.71  30 2.71
                            18 2.71
  72  0.583  0.917  0.364-  45 2.71  69 2.71  81 2.71 105 2.71  41 2.71  65 2.71  77 2.71 101 2.71
                             7 2.81
  73  0.750  0.084  0.201- 104 2.71  68 2.71  80 2.71  44 2.71
  74  0.980  0.153  0.283-  80 1.36   9 1.39  81 2.38 104 2.43  84 2.57   1 2.64  21 2.77   8 2.81

  75  0.750  0.084  0.527-  43 2.60 102 2.71  66 2.71  78 2.71  42 2.71 100 2.71  64 2.71  76 2.71
                            40 2.71
  76  0.916  0.250  0.473-  17 2.71   5 2.71  89 2.71  77 2.71  15 2.71   3 2.71  87 2.71  75 2.71

  77  0.750  0.084  0.418- 100 2.71  64 2.71  76 2.71  40 2.71 108 2.71  72 2.71  84 2.71  48 2.71

  78  0.916  0.250  0.581-  43 1.51  26 1.53  31 1.61  15 2.71   3 2.71  87 2.71  75 2.71  23 2.71
                            11 2.71  95 2.71  83 2.71
  79  0.030  0.055  0.670-  19 1.09  11 1.14 106 1.78  82 2.20  26 2.33  34 2.50  10 2.82  83 2.83
                           102 3.06  35 3.07
  80  0.916  0.250  0.255-  74 1.36  21 2.71   9 2.71  93 2.71  81 2.71  13 2.71   1 2.71  85 2.71
                            73 2.71
  81  0.750  0.084  0.309-  74 2.38 108 2.71  72 2.71  84 2.71  48 2.71 104 2.71  68 2.71  80 2.71
                            44 2.71
  82  0.916  0.250  0.690-  19 2.17  79 2.20  23 2.71  11 2.71  95 2.71  83 2.71  31 3.05
  83  0.750  0.084  0.636-  43 2.12 106 2.71  70 2.71  82 2.71  46 2.71 102 2.71  66 2.71  78 2.71
                            42 2.71  79 2.83  26 2.86
  84  0.916  0.250  0.364-  50 2.26  74 2.57  21 2.71   9 2.71  93 2.71  81 2.71  17 2.71   5 2.71
                            89 2.71  77 2.71
  85  0.750  0.417  0.201-  92 2.71  56 2.71  80 2.71  44 2.71
  86  0.086  0.433  0.919-  91 2.85
  87  0.750  0.417  0.527-  43 2.38  31 2.43  90 2.71  54 2.71  78 2.71  42 2.71  88 2.71  52 2.71
                            76 2.71  40 2.71
  88  0.916  0.584  0.473-  17 2.71  89 2.71  29 2.71 101 2.71  15 2.71  87 2.71  27 2.71  99 2.71

  89  0.750  0.417  0.418-  50 2.35  88 2.71  52 2.71  76 2.71  40 2.71  96 2.71  60 2.71  84 2.71
                            48 2.71
  90  0.916  0.584  0.581-  31 1.73  15 2.71  87 2.71  27 2.71  99 2.71  23 2.71  95 2.71  35 2.71
                           107 2.71
  91  0.820  0.344  0.957-  86 2.85  38 3.01
  92  0.916  0.584  0.255-  21 2.71  93 2.71  33 2.71 105 2.71  13 2.71  85 2.71  25 2.71  97 2.71
                            50 3.10
  93  0.750  0.417  0.309-  50 0.82  96 2.71  60 2.71  84 2.71  48 2.71  92 2.71  56 2.71  80 2.71
                            44 2.71
  94  0.916  0.584  0.690-  55 1.71  23 2.71  95 2.71  35 2.71 107 2.71 103 3.07  31 3.11
  95  0.750  0.417  0.636-  31 1.68  43 1.84 103 2.08  55 2.09  94 2.71  58 2.71  82 2.71  46 2.71
                            90 2.71  54 2.71  78 2.71  42 2.71
  96  0.916  0.584  0.364-  50 2.17  21 2.71  93 2.71  33 2.71 105 2.71  17 2.71  89 2.71  29 2.71
                           101 2.71
  97  0.750  0.750  0.201- 104 2.71  92 2.71  68 2.71  56 2.71
  98  0.380  0.701  0.070-   2 1.17
  99  0.750  0.750  0.527- 102 2.71  90 2.71  66 2.71  54 2.71 100 2.71  88 2.71  64 2.71  52 2.71

 100  0.916  0.917  0.473-   5 2.71  29 2.71  77 2.71 101 2.71   3 2.71  27 2.71  75 2.71  99 2.71

 101  0.750  0.750  0.418- 100 2.71  88 2.71  64 2.71  52 2.71 108 2.71  72 2.71  96 2.71  60 2.71

 102  0.916  0.917  0.581-  26 2.26   3 2.71  27 2.71  75 2.71  99 2.71  11 2.71  83 2.71  35 2.71
                           107 2.71  79 3.06
 103  0.626  0.434  0.696-  58 1.48  55 1.49  46 1.78  95 2.08  59 2.63  94 3.07
 104  0.916  0.917  0.255-  74 2.43   9 2.71  33 2.71  81 2.71 105 2.71   1 2.71  73 2.71  25 2.71
                            97 2.71
 105  0.750  0.750  0.309- 108 2.71  96 2.71  72 2.71  60 2.71 104 2.71  92 2.71  68 2.71  56 2.71

 106  0.916  0.917  0.690-  79 1.78  11 2.71  35 2.71  83 2.71 107 2.71  19 2.83
 107  0.750  0.750  0.636-  55 2.57 106 2.71  94 2.71  70 2.71  58 2.71 102 2.71  90 2.71  66 2.71
                            54 2.71
 108  0.916  0.917  0.364-   9 2.71  33 2.71  81 2.71 105 2.71   5 2.71  29 2.71  77 2.71 101 2.71

 109  0.262  0.907  0.502-  28 0.86  63 2.18  30 2.29  39 2.32  27 2.35   3 2.48   7 2.72  64 3.13
                            16 3.15  65 3.17
 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.3966600000
 C/A-ratio  =     3.0642057923
  
  Lattice vectors:
  
 A1 = (   9.3966600000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.3966600000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  28.7933000000)


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 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 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 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 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 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 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 :    2542.3683

  direct lattice vectors                    reciprocal lattice vectors
     9.396660000  0.000000000  0.000000000     0.106420792  0.000000000  0.000000000
     0.000000000  9.396660000  0.000000000     0.000000000  0.106420792  0.000000000
     0.000000000  0.000000000 28.793300000     0.000000000  0.000000000  0.034730302

  length of vectors
     9.396660000  9.396660000 28.793300000     0.106420792  0.106420792  0.034730302

  position of ions in fractional coordinates (direct lattice)
     0.082854860  0.083805410  0.200631500
     0.493064710  0.753165030  0.071535530
     0.082854860  0.083805410  0.526983750
     0.249521530  0.250472080  0.472592330
     0.082854860  0.083805410  0.418200920
     0.249521530  0.250472080  0.581375160
     0.397275300  0.789037410  0.427745300
     0.249521530  0.250472080  0.255026040
     0.082854860  0.083805410  0.309418090
     0.249521530  0.250472080  0.690157990
     0.082854860  0.083805410  0.635766580
     0.249521530  0.250472080  0.363809500
     0.082854860  0.417138750  0.200631500
     0.614554030  0.552179510  0.884515910
     0.082854860  0.417138750  0.526983750
     0.249521530  0.583805410  0.472592330
     0.082854860  0.417138750  0.418200920
     0.249521530  0.583805410  0.581375160
     0.109719660  0.140523910  0.670406980
     0.249521530  0.583805410  0.255026040
     0.082854860  0.417138750  0.309418090
     0.249521530  0.583805410  0.690157990
     0.082854860  0.417138750  0.635766580
     0.249521530  0.583805410  0.363809500
     0.082854860  0.750472080  0.200631500
     0.020962850  0.130576360  0.593226050
     0.082854860  0.750472080  0.526983750
     0.249521530  0.917138750  0.472592330
     0.082854860  0.750472080  0.418200920
     0.249521530  0.917138750  0.581375160
     0.886725340  0.410380320  0.598675550
     0.249521530  0.917138750  0.255026040
     0.082854860  0.750472080  0.309418090
     0.249521530  0.917138750  0.690157990
     0.082854860  0.750472080  0.635766580
     0.249521530  0.917138750  0.363809500
     0.416188200  0.083805410  0.200631500
     0.727652570  0.062412540  0.916721300
     0.416188200  0.083805410  0.526983750
     0.582854860  0.250472080  0.472592330
     0.416188200  0.083805410  0.418200920
     0.582854860  0.250472080  0.581375160
     0.761242320  0.269511510  0.594034710
     0.582854860  0.250472080  0.255026040
     0.416188200  0.083805410  0.309418090
     0.582854860  0.250472080  0.690157990
     0.416188200  0.083805410  0.635766580
     0.582854860  0.250472080  0.363809500
     0.416188200  0.417138750  0.200631500
     0.771720950  0.424283120  0.336776580
     0.416188200  0.417138750  0.526983750
     0.582854860  0.583805410  0.472592330
     0.416188200  0.417138750  0.418200920
     0.582854860  0.583805410  0.581375160
     0.738908330  0.545662510  0.694944300
     0.582854860  0.583805410  0.255026040
     0.416188200  0.417138750  0.309418090
     0.582854860  0.583805410  0.690157990
     0.416188200  0.417138750  0.635766580
     0.582854860  0.583805410  0.363809500
     0.416188200  0.750472080  0.200631500
     0.615216940  0.542366210  0.882991190
     0.416188200  0.750472080  0.526983750
     0.582854860  0.917138750  0.472592330
     0.416188200  0.750472080  0.418200920
     0.582854860  0.917138750  0.581375160
     0.377130080  0.846788090  0.640636580
     0.582854860  0.917138750  0.255026040
     0.416188200  0.750472080  0.309418090
     0.582854860  0.917138750  0.690157990
     0.416188200  0.750472080  0.635766580
     0.582854860  0.917138750  0.363809500
     0.749521530  0.083805410  0.200631500
     0.979784490  0.152967740  0.283030860
     0.749521530  0.083805410  0.526983750
     0.916188200  0.250472080  0.472592330
     0.749521530  0.083805410  0.418200920
     0.916188200  0.250472080  0.581375160
     0.030159490  0.055428870  0.670217930
     0.916188200  0.250472080  0.255026040
     0.749521530  0.083805410  0.309418090
     0.916188200  0.250472080  0.690157990
     0.749521530  0.083805410  0.635766580
     0.916188200  0.250472080  0.363809500
     0.749521530  0.417138750  0.200631500
     0.086181600  0.433461620  0.919238780
     0.749521530  0.417138750  0.526983750
     0.916188200  0.583805410  0.472592330
     0.749521530  0.417138750  0.418200920
     0.916188200  0.583805410  0.581375160
     0.819601950  0.344454750  0.956581300
     0.916188200  0.583805410  0.255026040
     0.749521530  0.417138750  0.309418090
     0.916188200  0.583805410  0.690157990
     0.749521530  0.417138750  0.635766580
     0.916188200  0.583805410  0.363809500
     0.749521530  0.750472080  0.200631500
     0.379654500  0.701259840  0.070370520
     0.749521530  0.750472080  0.526983750
     0.916188200  0.917138750  0.472592330
     0.749521530  0.750472080  0.418200920
     0.916188200  0.917138750  0.581375160
     0.626375270  0.433840770  0.695668570
     0.916188200  0.917138750  0.255026040
     0.749521530  0.750472080  0.309418090
     0.916188200  0.917138750  0.690157990
     0.749521530  0.750472080  0.635766580
     0.916188200  0.917138750  0.363809500
     0.262242660  0.906565610  0.502000470

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.053210  0.000000  0.000000      1.000000
  0.000000  0.053210  0.000000      1.000000
  0.053210  0.053210  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    916
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 145152
   max r-space proj   IRMAX =   1268   max aug-charges    IRDMAX=   2749
   dimension x,y,z NGX =    36 NGY =   36 NGZ =  112
   dimension x,y,z NGXF=    72 NGYF=   72 NGZF=  224
   support grid    NGXF=    72 NGYF=   72 NGZF=  224
   ions per type =             108   1
   NGX,Y,Z   is equivalent  to a cutoff of   6.37,  6.37,  6.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.74, 12.74, 12.93 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  242.7 eV  17.84 Ry    4.22 a.u.  11.94 11.94 36.57*2*pi/ulx,y,z
   ENINI  =  242.7     initial cutoff
   ENAUG  =  446.0 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # 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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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  = 0.5000    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 = 0.13E+47 mass=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  95.94118.71
  Ionic Valenz
   ZVAL   =  14.00 14.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.30  1.41
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =    1526.0000    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
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.27E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.32       157.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.380957  2.609631 25.946888  1.907043
  Thomas-Fermi vector in A             =   2.505786
 
 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       =      0    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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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          153
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      242.68
  volume of cell :     2542.37
      direct lattice vectors                 reciprocal lattice vectors
     9.396660000  0.000000000  0.000000000     0.106420792  0.000000000  0.000000000
     0.000000000  9.396660000  0.000000000     0.000000000  0.106420792  0.000000000
     0.000000000  0.000000000 28.793300000     0.000000000  0.000000000  0.034730302

  length of vectors
     9.396660000  9.396660000 28.793300000     0.106420792  0.106420792  0.034730302


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05321040  0.00000000  0.00000000       0.250
   0.00000000  0.05321040  0.00000000       0.250
   0.05321040  0.05321040  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.08285486  0.08380541  0.20063150
   0.49306471  0.75316503  0.07153553
   0.08285486  0.08380541  0.52698375
   0.24952153  0.25047208  0.47259233
   0.08285486  0.08380541  0.41820092
   0.24952153  0.25047208  0.58137516
   0.39727530  0.78903741  0.42774530
   0.24952153  0.25047208  0.25502604
   0.08285486  0.08380541  0.30941809
   0.24952153  0.25047208  0.69015799
   0.08285486  0.08380541  0.63576658
   0.24952153  0.25047208  0.36380950
   0.08285486  0.41713875  0.20063150
   0.61455403  0.55217951  0.88451591
   0.08285486  0.41713875  0.52698375
   0.24952153  0.58380541  0.47259233
   0.08285486  0.41713875  0.41820092
   0.24952153  0.58380541  0.58137516
   0.10971966  0.14052391  0.67040698
   0.24952153  0.58380541  0.25502604
   0.08285486  0.41713875  0.30941809
   0.24952153  0.58380541  0.69015799
   0.08285486  0.41713875  0.63576658
   0.24952153  0.58380541  0.36380950
   0.08285486  0.75047208  0.20063150
   0.02096285  0.13057636  0.59322605
   0.08285486  0.75047208  0.52698375
   0.24952153  0.91713875  0.47259233
   0.08285486  0.75047208  0.41820092
   0.24952153  0.91713875  0.58137516
   0.88672534  0.41038032  0.59867555
   0.24952153  0.91713875  0.25502604
   0.08285486  0.75047208  0.30941809
   0.24952153  0.91713875  0.69015799
   0.08285486  0.75047208  0.63576658
   0.24952153  0.91713875  0.36380950
   0.41618820  0.08380541  0.20063150
   0.72765257  0.06241254  0.91672130
   0.41618820  0.08380541  0.52698375
   0.58285486  0.25047208  0.47259233
   0.41618820  0.08380541  0.41820092
   0.58285486  0.25047208  0.58137516
   0.76124232  0.26951151  0.59403471
   0.58285486  0.25047208  0.25502604
   0.41618820  0.08380541  0.30941809
   0.58285486  0.25047208  0.69015799
   0.41618820  0.08380541  0.63576658
   0.58285486  0.25047208  0.36380950
   0.41618820  0.41713875  0.20063150
   0.77172095  0.42428312  0.33677658
   0.41618820  0.41713875  0.52698375
   0.58285486  0.58380541  0.47259233
   0.41618820  0.41713875  0.41820092
   0.58285486  0.58380541  0.58137516
   0.73890833  0.54566251  0.69494430
   0.58285486  0.58380541  0.25502604
   0.41618820  0.41713875  0.30941809
   0.58285486  0.58380541  0.69015799
   0.41618820  0.41713875  0.63576658
   0.58285486  0.58380541  0.36380950
   0.41618820  0.75047208  0.20063150
   0.61521694  0.54236621  0.88299119
   0.41618820  0.75047208  0.52698375
   0.58285486  0.91713875  0.47259233
   0.41618820  0.75047208  0.41820092
   0.58285486  0.91713875  0.58137516
   0.37713008  0.84678809  0.64063658
   0.58285486  0.91713875  0.25502604
   0.41618820  0.75047208  0.30941809
   0.58285486  0.91713875  0.69015799
   0.41618820  0.75047208  0.63576658
   0.58285486  0.91713875  0.36380950
   0.74952153  0.08380541  0.20063150
   0.97978449  0.15296774  0.28303086
   0.74952153  0.08380541  0.52698375
   0.91618820  0.25047208  0.47259233
   0.74952153  0.08380541  0.41820092
   0.91618820  0.25047208  0.58137516
   0.03015949  0.05542887  0.67021793
   0.91618820  0.25047208  0.25502604
   0.74952153  0.08380541  0.30941809
   0.91618820  0.25047208  0.69015799
   0.74952153  0.08380541  0.63576658
   0.91618820  0.25047208  0.36380950
   0.74952153  0.41713875  0.20063150
   0.08618160  0.43346162  0.91923878
   0.74952153  0.41713875  0.52698375
   0.91618820  0.58380541  0.47259233
   0.74952153  0.41713875  0.41820092
   0.91618820  0.58380541  0.58137516
   0.81960195  0.34445475  0.95658130
   0.91618820  0.58380541  0.25502604
   0.74952153  0.41713875  0.30941809
   0.91618820  0.58380541  0.69015799
   0.74952153  0.41713875  0.63576658
   0.91618820  0.58380541  0.36380950
   0.74952153  0.75047208  0.20063150
   0.37965450  0.70125984  0.07037052
   0.74952153  0.75047208  0.52698375
   0.91618820  0.91713875  0.47259233
   0.74952153  0.75047208  0.41820092
   0.91618820  0.91713875  0.58137516
   0.62637527  0.43384077  0.69566857
   0.91618820  0.91713875  0.25502604
   0.74952153  0.75047208  0.30941809
   0.91618820  0.91713875  0.69015799
   0.74952153  0.75047208  0.63576658
   0.91618820  0.91713875  0.36380950
   0.26224266  0.90656561  0.50200047
 
 position of ions in cartesian coordinates  (Angst):
   0.77855895  0.78749094  5.77684297
   4.63316144  7.07723571  2.05974398
   0.77855895  0.78749094 15.17360121
   2.34466898  2.35360098 13.60749274
   0.77855895  0.78749094 12.04138455
   2.34466898  2.35360098 16.73970939
   3.73306092  7.41431627 12.31619875
   2.34466898  2.35360098  7.34304128
   0.77855895  0.78749094  8.90916789
   2.34466898  2.35360098 19.87192605
   0.77855895  0.78749094 18.30581787
   2.34466898  2.35360098 10.47527608
   0.77855895  3.91971101  5.77684297
   5.77475527  5.18864311 25.46813195
   0.77855895  3.91971101 15.17360121
   2.34466898  5.48582094 13.60749274
   0.77855895  3.91971101 12.04138455
   2.34466898  5.48582094 16.73970939
   1.03099834  1.32045540 19.30322930
   2.34466898  5.48582094  7.34304128
   0.77855895  3.91971101  8.90916789
   2.34466898  5.48582094 19.87192605
   0.77855895  3.91971101 18.30581787
   2.34466898  5.48582094 10.47527608
   0.77855895  7.05193098  5.77684297
   0.19698077  1.22698166 17.08093563
   0.77855895  7.05193098 15.17360121
   2.34466898  8.61804101 13.60749274
   0.77855895  7.05193098 12.04138455
   2.34466898  8.61804101 16.73970939
   8.33225653  3.85620434 17.23784471
   2.34466898  8.61804101  7.34304128
   0.77855895  7.05193098  8.90916789
   2.34466898  8.61804101 19.87192605
   0.77855895  7.05193098 18.30581787
   2.34466898  8.61804101 10.47527608
   3.91077901  0.78749094  5.77684297
   6.83750380  0.58646942 26.39543141
   3.91077901  0.78749094 15.17360121
   5.47688895  2.35360098 13.60749274
   3.91077901  0.78749094 12.04138455
   5.47688895  2.35360098 16.73970939
   7.15313526  2.53250803 17.10421962
   5.47688895  2.35360098  7.34304128
   3.91077901  0.78749094  8.90916789
   5.47688895  2.35360098 19.87192605
   3.91077901  0.78749094 18.30581787
   5.47688895  2.35360098 10.47527608
   3.91077901  3.91971101  5.77684297
   7.25159938  3.98684422  9.69690910
   3.91077901  3.91971101 15.17360121
   5.47688895  5.48582094 13.60749274
   3.91077901  3.91971101 12.04138455
   5.47688895  5.48582094 16.73970939
   6.94327035  5.12740508 20.00973971
   5.47688895  5.48582094  7.34304128
   3.91077901  3.91971101  8.90916789
   5.47688895  5.48582094 19.87192605
   3.91077901  3.91971101 18.30581787
   5.47688895  5.48582094 10.47527608
   3.91077901  7.05193098  5.77684297
   5.78098441  5.09643087 25.42423023
   3.91077901  7.05193098 15.17360121
   5.47688895  8.61804101 13.60749274
   3.91077901  7.05193098 12.04138455
   5.47688895  8.61804101 16.73970939
   3.54376314  7.95697977 18.44604124
   5.47688895  8.61804101  7.34304128
   3.91077901  7.05193098  8.90916789
   5.47688895  8.61804101 19.87192605
   3.91077901  7.05193098 18.30581787
   5.47688895  8.61804101 10.47527608
   7.04299898  0.78749094  5.77684297
   9.20670173  1.43738584  8.14939246
   7.04299898  0.78749094 15.17360121
   8.60910901  2.35360098 13.60749274
   7.04299898  0.78749094 12.04138455
   8.60910901  2.35360098 16.73970939
   0.28339847  0.52084625 19.29778592
   8.60910901  2.35360098  7.34304128
   7.04299898  0.78749094  8.90916789
   8.60910901  2.35360098 19.87192605
   7.04299898  0.78749094 18.30581787
   8.60910901  2.35360098 10.47527608
   7.04299898  3.91971101  5.77684297
   0.80981919  4.07309147 26.46791796
   7.04299898  3.91971101 15.17360121
   8.60910901  5.48582094 13.60749274
   7.04299898  3.91971101 12.04138455
   8.60910901  5.48582094 16.73970939
   7.70152086  3.23672417 27.54313235
   8.60910901  5.48582094  7.34304128
   7.04299898  3.91971101  8.90916789
   8.60910901  5.48582094 19.87192605
   7.04299898  3.91971101 18.30581787
   8.60910901  5.48582094 10.47527608
   7.04299898  7.05193098  5.77684297
   3.56748425  6.58950029  2.02619949
   7.04299898  7.05193098 15.17360121
   8.60910901  8.61804101 13.60749274
   7.04299898  7.05193098 12.04138455
   8.60910901  8.61804101 16.73970939
   5.88583544  4.07665421 20.03059384
   8.60910901  8.61804101  7.34304128
   7.04299898  7.05193098  8.90916789
   8.60910901  8.61804101 19.87192605
   7.04299898  7.05193098 18.30581787
   8.60910901  8.61804101 10.47527608
   2.46420511  8.51868880 14.45425013
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   21741
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   21832
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   21832
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   21840

 maximum and minimum number of plane-waves per node :     21840    21741

 maximum number of plane-waves:     21840
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   11   IZMAX=   36
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -36

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    48 to avoid them
 WARNING: aliasing errors must be expected set NGY to    48 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   150 to avoid them

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


 total amount of memory used by VASP MPI-rank0   436013. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      22860. kBytes
   fftplans  :      10400. kBytes
   grid      :      22187. kBytes
   one-center:       1695. kBytes
   wavefun   :     348871. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 73
  (NGX  = 72   NGY  = 72   NGZ  =224)
  gives a total of  38617 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1526.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1205
 Maximum index for augmentation-charges          624 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.130
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5

    FEWALD:  cpu time    0.2473: real time    0.2472


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


    POTLOK:  cpu time    0.4058: real time    0.4057
    SETDIJ:  cpu time    0.1079: real time    0.1079
     EDDAV:  cpu time  152.8471: real time  153.0089
       DOS:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time  153.3685: real time  153.5302

 eigenvalue-minimisations  :  9656
 total energy-change (2. order) : 0.4210027E+05  (-0.7506255E+05)
 number of electron    1526.0000000 magnetization 
 augmentation part     1526.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -856572.23248096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7464.60979414
  PAW double counting   =    163333.52382866  -161374.45513553
  entropy T*S    EENTRO =        -0.00846323
  eigenvalues    EBANDS =    -17206.02537016
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     42100.27386245 eV

  energy without entropy =    42100.28232568  energy(sigma->0) =    42100.27668353


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




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


     EDDAV:  cpu time  113.3231: real time  113.3899
       DOS:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time  113.3307: real time  113.3975

 eigenvalue-minimisations  :  7944
 total energy-change (2. order) :-0.1463213E+05  (-0.1410196E+05)
 number of electron    1526.0000000 magnetization 
 augmentation part     1526.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -856572.23248096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7464.60979414
  PAW double counting   =    163333.52382866  -161374.45513553
  entropy T*S    EENTRO =        -0.00393774
  eigenvalues    EBANDS =    -31838.16045611
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     27468.14330199 eV

  energy without entropy =    27468.14723974  energy(sigma->0) =    27468.14461458


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




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


     EDDAV:  cpu time  131.5662: real time  131.6678
       DOS:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time  131.5720: real time  131.6736

 eigenvalue-minimisations  :  9912
 total energy-change (2. order) :-0.7916600E+03  (-0.7525328E+03)
 number of electron    1526.0000000 magnetization 
 augmentation part     1526.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -856572.23248096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7464.60979414
  PAW double counting   =    163333.52382866  -161374.45513553
  entropy T*S    EENTRO =         0.02056910
  eigenvalues    EBANDS =    -32629.84496658
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     26676.48329836 eV

  energy without entropy =    26676.46272926  energy(sigma->0) =    26676.47644199


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




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


     EDDAV:  cpu time  117.8203: real time  117.8932
       DOS:  cpu time    0.0228: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time  117.8435: real time  117.9164

 eigenvalue-minimisations  :  9016
 total energy-change (2. order) :-0.3401503E+02  (-0.3277954E+02)
 number of electron    1526.0000000 magnetization 
 augmentation part     1526.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -856572.23248096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7464.60979414
  PAW double counting   =    163333.52382866  -161374.45513553
  entropy T*S    EENTRO =         0.04237657
  eigenvalues    EBANDS =    -32663.88180003
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     26642.46827239 eV

  energy without entropy =    26642.42589582  energy(sigma->0) =    26642.45414686


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




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


     EDDAV:  cpu time  124.9543: real time  125.0124
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.5857: real time    0.5926
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time  125.5523: real time  125.6172

 eigenvalue-minimisations  : 10256
 total energy-change (2. order) :-0.2000692E+01  (-0.1970658E+01)
 number of electron    1526.0005711 magnetization 
 augmentation part      301.0725498 magnetization 

 Broyden mixing:
  rms(total) = 0.24619E+03    rms(broyden)= 0.24619E+03
  rms(prec ) = 0.24640E+03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -856572.23248096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7464.60979414
  PAW double counting   =    163333.52382866  -161374.45513553
  entropy T*S    EENTRO =         0.04161469
  eigenvalues    EBANDS =    -32665.88173037
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     26640.46758016 eV

  energy without entropy =    26640.42596548  energy(sigma->0) =    26640.45370860


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




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


    POTLOK:  cpu time    0.1629: real time    0.1629
    SETDIJ:  cpu time    0.0647: real time    0.0646
     EDDAV:  cpu time  128.9671: real time  129.0132
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.5600: real time    0.5668
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time  129.7653: real time  129.8181

 eigenvalue-minimisations  : 11376
 total energy-change (2. order) :-0.6287662E+04  (-0.5881137E+04)
 number of electron    1526.0006207 magnetization 
 augmentation part      262.1728055 magnetization 

 Broyden mixing:
  rms(total) = 0.14782E+03    rms(broyden)= 0.14782E+03
  rms(prec ) = 0.16360E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  0.8208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -871010.63435589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7440.43884535
  PAW double counting   =   1411546.75904926 -1409674.12980916
  entropy T*S    EENTRO =        -0.05686864
  eigenvalues    EBANDS =    -24404.43249441
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     20352.80605605 eV

  energy without entropy =    20352.86292469  energy(sigma->0) =    20352.82501226


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




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


    POTLOK:  cpu time    0.1611: real time    0.1611
    SETDIJ:  cpu time    0.0634: real time    0.0633
     EDDAV:  cpu time  131.9784: real time  132.0369
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.4969: real time    0.5028
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time  132.7106: real time  132.7750

 eigenvalue-minimisations  : 11552
 total energy-change (2. order) :-0.5071159E+05  (-0.1129497E+06)
 number of electron    1526.0008300 magnetization 
 augmentation part      303.8730804 magnetization 

 Broyden mixing:
  rms(total) = 0.23581E+03    rms(broyden)= 0.23580E+03
  rms(prec ) = 0.25705E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  1.1070  0.2382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -799544.85920830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7362.21967237
  PAW double counting   =   2002012.35683541 -2000295.35311168
  entropy T*S    EENTRO =        -0.02286142
  eigenvalues    EBANDS =   -146347.98596934
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -30358.78295342 eV

  energy without entropy =   -30358.76009201  energy(sigma->0) =   -30358.77533295


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




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


    POTLOK:  cpu time    0.1509: real time    0.1509
    SETDIJ:  cpu time    0.0730: real time    0.0730
     EDDAV:  cpu time  124.0840: real time  124.1476
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.4993: real time    0.5063
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time  124.8189: real time  124.8894

 eigenvalue-minimisations  : 10964
 total energy-change (2. order) : 0.3439649E+05  (-0.8663704E+04)
 number of electron    1526.0008822 magnetization 
 augmentation part      334.2715954 magnetization 

 Broyden mixing:
  rms(total) = 0.19264E+03    rms(broyden)= 0.19264E+03
  rms(prec ) = 0.20579E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  1.3352  0.2922  0.2922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -798513.09362192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7245.94837591
  PAW double counting   =   2789145.64540642 -2787642.55821982
  entropy T*S    EENTRO =        -0.00120693
  eigenvalues    EBANDS =   -112653.09850602
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4037.70391717 eV

  energy without entropy =     4037.70512410  energy(sigma->0) =     4037.70431948


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




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


    POTLOK:  cpu time    0.1545: real time    0.1545
    SETDIJ:  cpu time    0.0567: real time    0.0567
     EDDAV:  cpu time  131.3503: real time  131.3943
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5143: real time    0.5216
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time  132.0912: real time  132.1425

 eigenvalue-minimisations  : 11976
 total energy-change (2. order) : 0.1107224E+05  (-0.4924549E+04)
 number of electron    1526.0008766 magnetization 
 augmentation part      342.2836583 magnetization 

 Broyden mixing:
  rms(total) = 0.22621E+03    rms(broyden)= 0.22621E+03
  rms(prec ) = 0.23538E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1917  0.3771  0.3771  0.1887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -812171.60380620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7216.31424647
  PAW double counting   =   3378152.15515750 -3376665.40735972
  entropy T*S    EENTRO =         0.00608343
  eigenvalues    EBANDS =    -87876.37955291
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     15109.94645810 eV

  energy without entropy =    15109.94037467  energy(sigma->0) =    15109.94443029


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




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


    POTLOK:  cpu time    0.1733: real time    0.1732
    SETDIJ:  cpu time    0.0601: real time    0.0601
     EDDAV:  cpu time  127.5556: real time  127.6041
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5938: real time    0.6005
    MIXING:  cpu time    0.0125: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time  128.4005: real time  128.4556

 eigenvalue-minimisations  : 10888
 total energy-change (2. order) : 0.5792548E+04  (-0.3057380E+04)
 number of electron    1526.0009148 magnetization 
 augmentation part      344.4035042 magnetization 

 Broyden mixing:
  rms(total) = 0.13323E+03    rms(broyden)= 0.13322E+03
  rms(prec ) = 0.13645E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  2.2006  0.4263  0.4263  0.3973  0.2236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -811125.44918458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7199.09547885
  PAW double counting   =   5107861.68490919 -5106341.74292854
  entropy T*S    EENTRO =         0.01163297
  eigenvalues    EBANDS =    -83145.96666235
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     20902.49493508 eV

  energy without entropy =    20902.48330211  energy(sigma->0) =    20902.49105742


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




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


    POTLOK:  cpu time    0.2033: real time    0.2033
    SETDIJ:  cpu time    0.0778: real time    0.0778
     EDDAV:  cpu time  130.3770: real time  130.4355
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.5567: real time    0.5647
    MIXING:  cpu time    0.0158: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time  131.2342: real time  131.3006

 eigenvalue-minimisations  : 11240
 total energy-change (2. order) : 0.4674411E+03  (-0.1459554E+04)
 number of electron    1526.0009172 magnetization 
 augmentation part      336.2704113 magnetization 

 Broyden mixing:
  rms(total) = 0.74159E+02    rms(broyden)= 0.74157E+02
  rms(prec ) = 0.84558E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  2.2865  0.5222  0.5222  0.4345  0.4345  0.2120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -816597.12863809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7216.22419125
  PAW double counting   =   5021355.15553981 -5019793.22886839
  entropy T*S    EENTRO =        -0.01611316
  eigenvalues    EBANDS =    -77265.93181423
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     21369.93598674 eV

  energy without entropy =    21369.95209989  energy(sigma->0) =    21369.94135779


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




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


    POTLOK:  cpu time    0.2895: real time    0.2895
    SETDIJ:  cpu time    0.0490: real time    0.0490
     EDDAV:  cpu time  122.9764: real time  123.0321
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.5323: real time    0.5396
    MIXING:  cpu time    0.0107: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time  123.8628: real time  123.9257

 eigenvalue-minimisations  : 10768
 total energy-change (2. order) :-0.4063479E+04  (-0.8397559E+04)
 number of electron    1526.0008333 magnetization 
 augmentation part      324.6156934 magnetization 

 Broyden mixing:
  rms(total) = 0.14287E+03    rms(broyden)= 0.14287E+03
  rms(prec ) = 0.15586E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6412
  2.2960  0.5297  0.5297  0.4368  0.4368  0.2140  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -827749.87725284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7257.43021069
  PAW double counting   =   5129115.06665182 -5127443.46445391
  entropy T*S    EENTRO =        -0.02788865
  eigenvalues    EBANDS =    -70327.53189091
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     17306.45706573 eV

  energy without entropy =    17306.48495438  energy(sigma->0) =    17306.46636195


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




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


    POTLOK:  cpu time    0.1765: real time    0.1764
    SETDIJ:  cpu time    0.0964: real time    0.0964
     EDDAV:  cpu time  118.7310: real time  118.7829
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.5590: real time    0.5683
    MIXING:  cpu time    0.0121: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  119.5792: real time  119.6402

 eigenvalue-minimisations  : 10080
 total energy-change (2. order) : 0.9980088E+03  (-0.1081002E+04)
 number of electron    1526.0008397 magnetization 
 augmentation part      332.7209786 magnetization 

 Broyden mixing:
  rms(total) = 0.14592E+03    rms(broyden)= 0.14591E+03
  rms(prec ) = 0.15927E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  2.3394  0.5101  0.5101  0.4380  0.4380  0.2101  0.1745  0.1745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -829251.31781719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7260.23862749
  PAW double counting   =   5139425.07182728 -5137749.27082376
  entropy T*S    EENTRO =         0.00031232
  eigenvalues    EBANDS =    -67835.11798665
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     18304.46582902 eV

  energy without entropy =    18304.46551670  energy(sigma->0) =    18304.46572491


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




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


    POTLOK:  cpu time    0.1661: real time    0.1660
    SETDIJ:  cpu time    0.0642: real time    0.0642
     EDDAV:  cpu time  111.4435: real time  111.4998
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.5514: real time    0.5586
    MIXING:  cpu time    0.0146: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time  112.2435: real time  112.3068

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) : 0.8124438E+03  (-0.7452136E+02)
 number of electron    1526.0008584 magnetization 
 augmentation part      332.8034115 magnetization 

 Broyden mixing:
  rms(total) = 0.13775E+03    rms(broyden)= 0.13775E+03
  rms(prec ) = 0.15134E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5817
  2.3640  0.4876  0.4876  0.4298  0.4298  0.3196  0.3196  0.2228  0.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -829097.55362708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7269.77251893
  PAW double counting   =   5173503.14373223 -5171796.93539294
  entropy T*S    EENTRO =        -0.04697288
  eigenvalues    EBANDS =    -67216.33236327
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     19116.90958453 eV

  energy without entropy =    19116.95655741  energy(sigma->0) =    19116.92524216


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




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


    POTLOK:  cpu time    0.2080: real time    0.2079
    SETDIJ:  cpu time    0.0500: real time    0.0500
     EDDAV:  cpu time  121.8867: real time  121.9446
       DOS:  cpu time    0.0077: real time    0.0077
    CHARGE:  cpu time    0.5766: real time    0.5849
    MIXING:  cpu time    0.0169: real time    0.0169
    --------------------------------------------
      LOOP:  cpu time  122.7463: real time  122.8125

 eigenvalue-minimisations  : 10096
 total energy-change (2. order) : 0.2944530E+04  (-0.3736935E+02)
 number of electron    1526.0008748 magnetization 
 augmentation part      330.4412622 magnetization 

 Broyden mixing:
  rms(total) = 0.10183E+03    rms(broyden)= 0.10182E+03
  rms(prec ) = 0.11282E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5451
  2.3310  0.3766  0.3766  0.4846  0.4846  0.4215  0.4215  0.2113  0.1714  0.1714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -829070.45734080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7280.41540608
  PAW double counting   =   5221288.79136799 -5219553.31375525
  entropy T*S    EENTRO =        -0.06514352
  eigenvalues    EBANDS =    -64338.79313506
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     22061.43908897 eV

  energy without entropy =    22061.50423248  energy(sigma->0) =    22061.46080347


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




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


    POTLOK:  cpu time    0.2228: real time    0.2227
    SETDIJ:  cpu time    0.2883: real time    0.2882
     EDDAV:  cpu time  118.4829: real time  118.5588
       DOS:  cpu time    0.0068: real time    0.0068
    CHARGE:  cpu time    0.7048: real time    0.7167
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time  119.7339: real time  119.8215

 eigenvalue-minimisations  :  9848
 total energy-change (2. order) : 0.2516077E+04  (-0.4398366E+03)
 number of electron    1526.0008033 magnetization 
 augmentation part      318.8900587 magnetization 

 Broyden mixing:
  rms(total) = 0.59866E+02    rms(broyden)= 0.59865E+02
  rms(prec ) = 0.63294E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5345
  2.2329  0.4093  0.4093  0.4707  0.4707  0.4149  0.4149  0.2905  0.2905  0.2765
  0.1990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -829982.45311020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7296.89771907
  PAW double counting   =   5126091.09354081 -5124317.92328664
  entropy T*S    EENTRO =        -0.01761039
  eigenvalues    EBANDS =    -60964.94329859
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24577.51564360 eV

  energy without entropy =    24577.53325399  energy(sigma->0) =    24577.52151373


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




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


    POTLOK:  cpu time    0.2055: real time    0.2054
    SETDIJ:  cpu time    0.0763: real time    0.0763
     EDDAV:  cpu time  120.1693: real time  120.2675
       DOS:  cpu time    0.0065: real time    0.0065
    CHARGE:  cpu time    0.5820: real time    0.5889
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time  121.0588: real time  121.1639

 eigenvalue-minimisations  : 10184
 total energy-change (2. order) : 0.1096815E+03  (-0.2487517E+03)
 number of electron    1526.0007594 magnetization 
 augmentation part      315.4649939 magnetization 

 Broyden mixing:
  rms(total) = 0.54662E+02    rms(broyden)= 0.54661E+02
  rms(prec ) = 0.56623E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5336
  2.2245  0.4719  0.4719  0.4574  0.4574  0.3969  0.3969  0.4156  0.4156  0.2038
  0.2460  0.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -831933.74733822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7297.04664533
  PAW double counting   =   5017349.52075942 -5015577.28629594
  entropy T*S    EENTRO =        -0.01532954
  eigenvalues    EBANDS =    -58903.18299573
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24687.19713486 eV

  energy without entropy =    24687.21246440  energy(sigma->0) =    24687.20224471


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




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


    POTLOK:  cpu time    0.2296: real time    0.2296
    SETDIJ:  cpu time    0.0728: real time    0.0728
     EDDAV:  cpu time  125.5684: real time  125.6758
       DOS:  cpu time    0.0061: real time    0.0061
    CHARGE:  cpu time    0.7287: real time    0.7364
    MIXING:  cpu time    0.0131: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time  126.6194: real time  126.7345

 eigenvalue-minimisations  : 10472
 total energy-change (2. order) :-0.9531141E+03  (-0.5676068E+02)
 number of electron    1526.0008722 magnetization 
 augmentation part      325.6083865 magnetization 

 Broyden mixing:
  rms(total) = 0.66266E+02    rms(broyden)= 0.66265E+02
  rms(prec ) = 0.75287E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5212
  2.2357  0.5499  0.5499  0.4753  0.4753  0.4189  0.4189  0.4122  0.4122  0.2163
  0.2163  0.2164  0.1784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -831608.78125157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7288.93985574
  PAW double counting   =   4948658.23457123 -4946910.31818280
  entropy T*S    EENTRO =         0.00229568
  eigenvalues    EBANDS =    -60148.85592554
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     23734.08305228 eV

  energy without entropy =    23734.08075660  energy(sigma->0) =    23734.08228705


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




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


    POTLOK:  cpu time    0.1662: real time    0.1662
    SETDIJ:  cpu time    0.0652: real time    0.0652
     EDDAV:  cpu time  120.4094: real time  120.5469
       DOS:  cpu time    0.0054: real time    0.0054
    CHARGE:  cpu time    0.6471: real time    0.6548
    MIXING:  cpu time    0.0223: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time  121.3162: real time  121.4612

 eigenvalue-minimisations  :  9432
 total energy-change (2. order) : 0.6288987E+03  (-0.3285135E+02)
 number of electron    1526.0009394 magnetization 
 augmentation part      331.9131700 magnetization 

 Broyden mixing:
  rms(total) = 0.61373E+02    rms(broyden)= 0.61371E+02
  rms(prec ) = 0.70341E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  2.2984  0.6732  0.6732  0.4367  0.4367  0.4519  0.4519  0.4101  0.4101  0.2021
  0.2583  0.2583  0.2259  0.2259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -834453.19420334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7282.31233996
  PAW double counting   =   4920491.90384507 -4918764.24676928
  entropy T*S    EENTRO =         0.00340135
  eigenvalues    EBANDS =    -56648.65855963
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24362.98174365 eV

  energy without entropy =    24362.97834231  energy(sigma->0) =    24362.98060987


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




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


    POTLOK:  cpu time    0.2282: real time    0.2281
    SETDIJ:  cpu time    0.0904: real time    0.0904
     EDDAV:  cpu time  118.9725: real time  119.0544
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.6269: real time    0.6353
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time  119.9440: real time  120.0343

 eigenvalue-minimisations  :  9112
 total energy-change (2. order) :-0.6738946E+03  (-0.3032728E+02)
 number of electron    1526.0009041 magnetization 
 augmentation part      332.0487553 magnetization 

 Broyden mixing:
  rms(total) = 0.65771E+02    rms(broyden)= 0.65770E+02
  rms(prec ) = 0.75062E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5405
  2.3440  0.8098  0.8098  0.4961  0.4961  0.4089  0.4089  0.4048  0.4048  0.2969
  0.2969  0.2777  0.2777  0.2036  0.1717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -832925.25540841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7276.35832615
  PAW double counting   =   4994898.88322341 -4993193.82007590
  entropy T*S    EENTRO =         0.02771299
  eigenvalues    EBANDS =    -58821.96828091
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     23689.08718686 eV

  energy without entropy =    23689.05947387  energy(sigma->0) =    23689.07794920


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




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


    POTLOK:  cpu time    0.2136: real time    0.2137
    SETDIJ:  cpu time    0.0943: real time    0.0943
     EDDAV:  cpu time  124.2977: real time  124.3779
       DOS:  cpu time    0.0063: real time    0.0063
    CHARGE:  cpu time    0.9457: real time    0.9516
    MIXING:  cpu time    0.0196: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time  125.5778: real time  125.6638

 eigenvalue-minimisations  :  9480
 total energy-change (2. order) :-0.1645100E+03  (-0.1028679E+02)
 number of electron    1526.0009158 magnetization 
 augmentation part      334.1915932 magnetization 

 Broyden mixing:
  rms(total) = 0.69292E+02    rms(broyden)= 0.69291E+02
  rms(prec ) = 0.79561E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5131
  2.3434  0.8259  0.8259  0.5049  0.5049  0.4024  0.4024  0.4050  0.4050  0.3084
  0.3084  0.2737  0.2737  0.2037  0.1669  0.0561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -833429.61524097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7275.24904687
  PAW double counting   =   5013116.00503510 -5011416.36595007
  entropy T*S    EENTRO =        -0.03810089
  eigenvalues    EBANDS =    -58475.51927076
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     23524.57720882 eV

  energy without entropy =    23524.61530971  energy(sigma->0) =    23524.58990912


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




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


    POTLOK:  cpu time    0.2198: real time    0.2197
    SETDIJ:  cpu time    0.1035: real time    0.1035
     EDDAV:  cpu time  120.7256: real time  120.8181
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.6313: real time    0.6385
    MIXING:  cpu time    0.0247: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time  121.7107: real time  121.8103

 eigenvalue-minimisations  :  9280
 total energy-change (2. order) :-0.9917841E+02  (-0.2367349E+01)
 number of electron    1526.0009035 magnetization 
 augmentation part      332.0481391 magnetization 

 Broyden mixing:
  rms(total) = 0.69048E+02    rms(broyden)= 0.69047E+02
  rms(prec ) = 0.79004E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5063
  2.3487  0.8796  0.8796  0.5140  0.5140  0.3996  0.3996  0.3989  0.3989  0.3163
  0.3163  0.2797  0.2797  0.2031  0.1703  0.1543  0.1543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -832906.67822380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7275.07247834
  PAW double counting   =   5016721.12965556 -5015021.76079088
  entropy T*S    EENTRO =         0.00187410
  eigenvalues    EBANDS =    -59097.22788056
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     23425.39880229 eV

  energy without entropy =    23425.39692819  energy(sigma->0) =    23425.39817759


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




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


    POTLOK:  cpu time    0.2166: real time    0.2165
    SETDIJ:  cpu time    0.1143: real time    0.1143
     EDDAV:  cpu time  111.4159: real time  111.4913
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    0.6424: real time    0.6501
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time  112.4234: real time  112.5064

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) :-0.1643983E+03  (-0.2265179E+01)
 number of electron    1526.0009141 magnetization 
 augmentation part      333.1339774 magnetization 

 Broyden mixing:
  rms(total) = 0.70771E+02    rms(broyden)= 0.70771E+02
  rms(prec ) = 0.80816E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4783
  2.3487  0.8794  0.8794  0.5141  0.5141  0.3997  0.3997  0.3989  0.3989  0.3164
  0.3164  0.2797  0.2797  0.2031  0.1704  0.1541  0.1541  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -833096.08099864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7274.49762269
  PAW double counting   =   5011826.30442010 -5010131.91622179
  entropy T*S    EENTRO =        -0.06088919
  eigenvalues    EBANDS =    -59066.60516733
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     23261.00045538 eV

  energy without entropy =    23261.06134457  energy(sigma->0) =    23261.02075178


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




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


    POTLOK:  cpu time    0.2214: real time    0.2214
    SETDIJ:  cpu time    0.0961: real time    0.0961
     EDDAV:  cpu time  116.7771: real time  116.8594
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.6531: real time    0.6596
    MIXING:  cpu time    0.0281: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time  117.7813: real time  117.8701

 eigenvalue-minimisations  :  8816
 total energy-change (2. order) : 0.9344494E+02  (-0.1361363E+01)
 number of electron    1526.0009164 magnetization 
 augmentation part      332.7432274 magnetization 

 Broyden mixing:
  rms(total) = 0.72212E+02    rms(broyden)= 0.72212E+02
  rms(prec ) = 0.81952E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5238
  2.3220  1.0160  1.0160  0.4420  0.4420  0.5040  0.5040  0.4546  0.4546  0.4049
  0.4049  0.3008  0.3008  0.2700  0.2700  0.2286  0.2286  0.2018  0.1872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -832919.53345711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7273.68686735
  PAW double counting   =   5011698.77803914 -5010005.95167843
  entropy T*S    EENTRO =        -0.01852188
  eigenvalues    EBANDS =    -59147.37754011
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     23354.44539850 eV

  energy without entropy =    23354.46392038  energy(sigma->0) =    23354.45157246


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




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


    POTLOK:  cpu time    0.2240: real time    0.2240
    SETDIJ:  cpu time    0.0994: real time    0.0994
     EDDAV:  cpu time  114.2356: real time  114.3122
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5967: real time    0.6043
    MIXING:  cpu time    0.0263: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time  115.1870: real time  115.2712

 eigenvalue-minimisations  :  8736
 total energy-change (2. order) : 0.2951545E+03  (-0.1728645E+02)
 number of electron    1526.0008840 magnetization 
 augmentation part      331.6613533 magnetization 

 Broyden mixing:
  rms(total) = 0.60172E+02    rms(broyden)= 0.60171E+02
  rms(prec ) = 0.68386E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  2.3607  1.3154  1.3154  0.6531  0.6531  0.4307  0.4307  0.4818  0.4818  0.3846
  0.3846  0.3512  0.3512  0.3165  0.3165  0.2307  0.2307  0.2297  0.2013  0.2013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -832867.93553196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7279.80515067
  PAW double counting   =   4994621.41252690 -4992918.57720385
  entropy T*S    EENTRO =        -0.00422711
  eigenvalues    EBANDS =    -58919.96253141
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     23649.59987278 eV

  energy without entropy =    23649.60409989  energy(sigma->0) =    23649.60128181


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




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


    POTLOK:  cpu time    0.2010: real time    0.2010
    SETDIJ:  cpu time    0.0873: real time    0.0873
     EDDAV:  cpu time  113.7439: real time  113.8668
       DOS:  cpu time    0.0038: real time    0.0038
    CHARGE:  cpu time    0.6394: real time    0.6458
    MIXING:  cpu time    0.0264: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time  114.7026: real time  114.8318

 eigenvalue-minimisations  :  8680
 total energy-change (2. order) : 0.4652775E+03  (-0.3072138E+02)
 number of electron    1526.0008813 magnetization 
 augmentation part      331.9789456 magnetization 

 Broyden mixing:
  rms(total) = 0.54212E+02    rms(broyden)= 0.54211E+02
  rms(prec ) = 0.63018E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5670
  2.3566  1.4016  1.4016  0.7485  0.7485  0.4274  0.4274  0.4701  0.4701  0.3900
  0.3900  0.3693  0.3693  0.3079  0.3079  0.2360  0.2360  0.2233  0.2233  0.2041
  0.1969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -835794.06989372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7294.17370990
  PAW double counting   =   5071261.21042152 -5069538.54066697
  entropy T*S    EENTRO =        -0.03417823
  eigenvalues    EBANDS =    -55562.72373390
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24114.87734814 eV

  energy without entropy =    24114.91152636  energy(sigma->0) =    24114.88874088


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




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


    POTLOK:  cpu time    0.1973: real time    0.1973
    SETDIJ:  cpu time    0.0759: real time    0.0759
     EDDAV:  cpu time  106.5242: real time  106.5902
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    0.5713: real time    0.5790
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time  107.3947: real time  107.4683

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) : 0.6925002E+03  (-0.1994511E+02)
 number of electron    1526.0008524 magnetization 
 augmentation part      328.8956758 magnetization 

 Broyden mixing:
  rms(total) = 0.48794E+02    rms(broyden)= 0.48793E+02
  rms(prec ) = 0.56579E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  2.3453  1.4526  1.4526  0.8842  0.8842  0.4259  0.4259  0.4812  0.4812  0.4140
  0.4140  0.3233  0.3233  0.3550  0.3550  0.2375  0.2375  0.2865  0.2865  0.2580
  0.2001  0.2001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -839472.33235350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7302.54569143
  PAW double counting   =   5104841.95154652 -5103120.61088118
  entropy T*S    EENTRO =        -0.00738820
  eigenvalues    EBANDS =    -51199.03079491
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24807.37750970 eV

  energy without entropy =    24807.38489790  energy(sigma->0) =    24807.37997243


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




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


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0638: real time    0.0638
     EDDAV:  cpu time  101.0544: real time  101.1168
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    0.5826: real time    0.5923
    MIXING:  cpu time    0.0229: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time  101.8907: real time  101.9626

 eigenvalue-minimisations  :  8432
 total energy-change (2. order) : 0.4375051E+03  (-0.2866273E+02)
 number of electron    1526.0008398 magnetization 
 augmentation part      332.6717606 magnetization 

 Broyden mixing:
  rms(total) = 0.55049E+02    rms(broyden)= 0.55047E+02
  rms(prec ) = 0.62637E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5666
  2.3615  1.4495  1.4495  0.9098  0.9098  0.4255  0.4255  0.4980  0.4980  0.4169
  0.4169  0.3438  0.3438  0.3269  0.3269  0.2357  0.2357  0.3033  0.3033  0.2684
  0.1994  0.1917  0.1917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -845180.34307987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7310.23625597
  PAW double counting   =   5085680.63306618 -5083971.19001700
  entropy T*S    EENTRO =        -0.03324342
  eigenvalues    EBANDS =    -45049.28211033
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25244.88256106 eV

  energy without entropy =    25244.91580448  energy(sigma->0) =    25244.89364220


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




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


    POTLOK:  cpu time    0.1644: real time    0.1644
    SETDIJ:  cpu time    0.0638: real time    0.0639
     EDDAV:  cpu time  113.4657: real time  113.5355
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.6107: real time    0.6185
    MIXING:  cpu time    0.0257: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time  114.3353: real time  114.4129

 eigenvalue-minimisations  :  9328
 total energy-change (2. order) : 0.3079597E+03  (-0.1671819E+02)
 number of electron    1526.0008359 magnetization 
 augmentation part      329.7076900 magnetization 

 Broyden mixing:
  rms(total) = 0.53388E+02    rms(broyden)= 0.53387E+02
  rms(prec ) = 0.59392E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5431
  2.3615  1.4488  1.4488  0.9101  0.9101  0.4255  0.4255  0.4980  0.4980  0.4165
  0.4165  0.3439  0.3439  0.3262  0.3262  0.2357  0.2357  0.3032  0.3032  0.2687
  0.1993  0.1904  0.1904  0.0076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -846800.90068531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7313.69456044
  PAW double counting   =   5085639.73521590 -5083926.93001513
  entropy T*S    EENTRO =        -0.02216650
  eigenvalues    EBANDS =    -43127.59638004
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25552.84221890 eV

  energy without entropy =    25552.86438540  energy(sigma->0) =    25552.84960774


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




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


    POTLOK:  cpu time    0.1671: real time    0.1670
    SETDIJ:  cpu time    0.0647: real time    0.0647
     EDDAV:  cpu time  124.1966: real time  124.2794
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.5469: real time    0.5539
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time  125.0085: real time  125.0983

 eigenvalue-minimisations  : 10280
 total energy-change (2. order) :-0.1275929E+03  (-0.6155593E+02)
 number of electron    1526.0007935 magnetization 
 augmentation part      326.3639253 magnetization 

 Broyden mixing:
  rms(total) = 0.53228E+02    rms(broyden)= 0.53227E+02
  rms(prec ) = 0.58880E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  2.3299  1.4577  1.4577  0.9010  0.9010  0.5014  0.5014  0.4253  0.4253  0.4144
  0.4144  0.3464  0.3464  0.3217  0.3217  0.2350  0.2350  0.2973  0.2973  0.2647
  0.1977  0.1977  0.1554  0.1554  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -846874.88433829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7314.05352111
  PAW double counting   =   5084132.09048710 -5082419.16802490
  entropy T*S    EENTRO =        -0.02683575
  eigenvalues    EBANDS =    -43181.67714099
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25425.24935781 eV

  energy without entropy =    25425.27619356  energy(sigma->0) =    25425.25830306


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




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


    POTLOK:  cpu time    0.1659: real time    0.1659
    SETDIJ:  cpu time    0.0654: real time    0.0653
     EDDAV:  cpu time  120.2949: real time  120.3522
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    0.5955: real time    0.6041
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time  121.1543: real time  121.2201

 eigenvalue-minimisations  :  9840
 total energy-change (2. order) :-0.6631790E+02  (-0.5975314E+02)
 number of electron    1526.0007723 magnetization 
 augmentation part      325.9625289 magnetization 

 Broyden mixing:
  rms(total) = 0.52824E+02    rms(broyden)= 0.52823E+02
  rms(prec ) = 0.58203E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5058
  2.3330  1.4579  1.4579  0.8988  0.8988  0.5006  0.5006  0.4253  0.4253  0.4143
  0.4143  0.3449  0.3449  0.3222  0.3222  0.2352  0.2352  0.2981  0.2981  0.2660
  0.1974  0.1974  0.1415  0.1415  0.0480  0.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -846940.61543879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7313.62536787
  PAW double counting   =   5074008.44791011 -5072294.01568591
  entropy T*S    EENTRO =         0.03617644
  eigenvalues    EBANDS =    -43183.40856402
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25358.93145523 eV

  energy without entropy =    25358.89527879  energy(sigma->0) =    25358.91939642


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




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


    POTLOK:  cpu time    0.3822: real time    0.3821
    SETDIJ:  cpu time    0.0660: real time    0.0659
     EDDAV:  cpu time  118.9381: real time  119.0002
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.6022: real time    0.6100
    MIXING:  cpu time    0.0280: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time  120.0213: real time  120.0910

 eigenvalue-minimisations  :  9792
 total energy-change (2. order) :-0.2950493E+02  (-0.1706085E+02)
 number of electron    1526.0007449 magnetization 
 augmentation part      326.7378363 magnetization 

 Broyden mixing:
  rms(total) = 0.52512E+02    rms(broyden)= 0.52511E+02
  rms(prec ) = 0.57805E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  2.3322  1.4602  1.4602  0.8915  0.8915  0.4992  0.4992  0.4252  0.4252  0.4142
  0.4142  0.3448  0.3448  0.3228  0.3228  0.2999  0.2999  0.2661  0.2348  0.2348
  0.1978  0.1978  0.1644  0.1644  0.0470  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -846918.36398965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7314.11080231
  PAW double counting   =   5074648.71885242 -5072933.79793733
  entropy T*S    EENTRO =         0.08794766
  eigenvalues    EBANDS =    -43236.19084388
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25329.42652108 eV

  energy without entropy =    25329.33857341  energy(sigma->0) =    25329.39720519


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




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


    POTLOK:  cpu time    0.1663: real time    0.1663
    SETDIJ:  cpu time    0.0661: real time    0.0661
     EDDAV:  cpu time  107.1548: real time  107.2065
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    0.6027: real time    0.6091
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  108.0247: real time  108.0827

 eigenvalue-minimisations  :  9112
 total energy-change (2. order) : 0.3637721E+02  (-0.4705904E+01)
 number of electron    1526.0007548 magnetization 
 augmentation part      326.2510556 magnetization 

 Broyden mixing:
  rms(total) = 0.52040E+02    rms(broyden)= 0.52040E+02
  rms(prec ) = 0.57414E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4766
  2.3295  1.4607  1.4607  0.8902  0.8902  0.4994  0.4994  0.4252  0.4252  0.4136
  0.4136  0.3465  0.3465  0.3223  0.3223  0.2999  0.2999  0.2344  0.2344  0.2647
  0.1980  0.1980  0.1716  0.1716  0.0646  0.0646  0.0456  0.0517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -846477.87610989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7314.18180602
  PAW double counting   =   5070519.34290134 -5068803.10536026
  entropy T*S    EENTRO =         0.08865753
  eigenvalues    EBANDS =    -43641.68985070
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25365.80373358 eV

  energy without entropy =    25365.71507605  energy(sigma->0) =    25365.77418107


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




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


    POTLOK:  cpu time    0.1622: real time    0.1621
    SETDIJ:  cpu time    0.0630: real time    0.0631
     EDDAV:  cpu time  109.9487: real time  110.0069
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    0.5925: real time    0.6032
    MIXING:  cpu time    0.0302: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  110.8012: real time  110.8701

 eigenvalue-minimisations  :  9376
 total energy-change (2. order) : 0.2743742E+02  (-0.3744938E+00)
 number of electron    1526.0007617 magnetization 
 augmentation part      326.0922397 magnetization 

 Broyden mixing:
  rms(total) = 0.51363E+02    rms(broyden)= 0.51363E+02
  rms(prec ) = 0.56704E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4750
  2.3207  1.4584  1.4584  0.8837  0.8837  0.5072  0.5072  0.4247  0.4247  0.4008
  0.4008  0.3561  0.3561  0.3127  0.3127  0.3017  0.3017  0.2360  0.2360  0.2604
  0.2092  0.2092  0.1995  0.1936  0.1936  0.1429  0.1429  0.0451  0.0959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -846266.03061787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7313.83240848
  PAW double counting   =   5067894.44227094 -5066178.42463156
  entropy T*S    EENTRO =        -0.02780172
  eigenvalues    EBANDS =    -43825.41216766
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25393.24115014 eV

  energy without entropy =    25393.26895186  energy(sigma->0) =    25393.25041738


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




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


    POTLOK:  cpu time    0.1635: real time    0.1635
    SETDIJ:  cpu time    0.0634: real time    0.0634
     EDDAV:  cpu time  100.5969: real time  100.6595
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    0.5743: real time    0.5830
    MIXING:  cpu time    0.0352: real time    0.0354
    --------------------------------------------
      LOOP:  cpu time  101.4375: real time  101.5090

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) : 0.9533281E+02  (-0.6453311E+01)
 number of electron    1526.0008207 magnetization 
 augmentation part      328.2151978 magnetization 

 Broyden mixing:
  rms(total) = 0.49999E+02    rms(broyden)= 0.49998E+02
  rms(prec ) = 0.56097E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4719
  2.3150  1.4591  1.4591  0.8791  0.8791  0.5164  0.5164  0.4236  0.4236  0.3940
  0.3940  0.3438  0.3438  0.2829  0.2829  0.3126  0.3126  0.3100  0.3100  0.2366
  0.2366  0.2582  0.1987  0.1906  0.1901  0.1901  0.1773  0.1773  0.0451  0.0981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -844773.56572300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7312.39788034
  PAW double counting   =   5054286.51774669 -5052573.86191628
  entropy T*S    EENTRO =        -0.05695363
  eigenvalues    EBANDS =    -45217.71876170
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25488.57396197 eV

  energy without entropy =    25488.63091559  energy(sigma->0) =    25488.59294651


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




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


    POTLOK:  cpu time    0.1766: real time    0.1765
    SETDIJ:  cpu time    0.0627: real time    0.0628
     EDDAV:  cpu time  102.0749: real time  102.1359
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    0.5909: real time    0.5984
    MIXING:  cpu time    0.0351: real time    0.0351
    --------------------------------------------
      LOOP:  cpu time  102.9449: real time  103.0135

 eigenvalue-minimisations  :  8464
 total energy-change (2. order) : 0.1252816E+01  (-0.6981571E+01)
 number of electron    1526.0008420 magnetization 
 augmentation part      331.2851134 magnetization 

 Broyden mixing:
  rms(total) = 0.50257E+02    rms(broyden)= 0.50255E+02
  rms(prec ) = 0.56823E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4700
  2.2964  1.4648  1.4648  0.8607  0.8607  0.5115  0.5115  0.4208  0.4208  0.3672
  0.3672  0.3954  0.3954  0.3561  0.3561  0.1973  0.1973  0.3147  0.3147  0.3170
  0.3170  0.2352  0.2352  0.2551  0.2013  0.2075  0.2075  0.1892  0.1892  0.0452
  0.0965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -844057.60500039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7313.83055290
  PAW double counting   =   5047316.69775178 -5045602.09114059
  entropy T*S    EENTRO =        -0.03854341
  eigenvalues    EBANDS =    -45935.82853161
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25489.82677821 eV

  energy without entropy =    25489.86532162  energy(sigma->0) =    25489.83962601


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




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


    POTLOK:  cpu time    0.1786: real time    0.1785
    SETDIJ:  cpu time    0.0622: real time    0.0623
     EDDAV:  cpu time  101.2741: real time  101.3335
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    0.5667: real time    0.5765
    MIXING:  cpu time    0.0391: real time    0.0391
    --------------------------------------------
      LOOP:  cpu time  102.1248: real time  102.1940

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) :-0.9167114E+02  (-0.1061904E+01)
 number of electron    1526.0008681 magnetization 
 augmentation part      330.1061336 magnetization 

 Broyden mixing:
  rms(total) = 0.50116E+02    rms(broyden)= 0.50115E+02
  rms(prec ) = 0.56806E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4662
  2.3003  1.4626  1.4626  0.8573  0.8573  0.5308  0.5308  0.4191  0.4191  0.3868
  0.3868  0.4046  0.4046  0.3408  0.3408  0.3267  0.3267  0.3166  0.3166  0.2358
  0.2358  0.2525  0.2175  0.2041  0.2041  0.2066  0.2066  0.2270  0.1979  0.1979
  0.0452  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -842772.62637531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7314.33437614
  PAW double counting   =   5028420.50748370 -5026705.87099972
  entropy T*S    EENTRO =        -0.00604750
  eigenvalues    EBANDS =    -47313.04449098
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25398.15563586 eV

  energy without entropy =    25398.16168336  energy(sigma->0) =    25398.15765169


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




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


    POTLOK:  cpu time    0.1640: real time    0.1639
    SETDIJ:  cpu time    0.0560: real time    0.0560
     EDDAV:  cpu time  108.0492: real time  108.1126
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.5909: real time    0.5976
    MIXING:  cpu time    0.0447: real time    0.0446
    --------------------------------------------
      LOOP:  cpu time  108.9082: real time  108.9783

 eigenvalue-minimisations  :  9240
 total energy-change (2. order) :-0.8173248E+01  (-0.6095136E+00)
 number of electron    1526.0008614 magnetization 
 augmentation part      329.8284755 magnetization 

 Broyden mixing:
  rms(total) = 0.49555E+02    rms(broyden)= 0.49555E+02
  rms(prec ) = 0.56031E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4750
  2.2959  1.4474  1.4474  0.8823  0.8823  0.5333  0.5627  0.5627  0.4229  0.4229
  0.4151  0.4151  0.4224  0.4224  0.2062  0.2062  0.3558  0.3558  0.3196  0.3196
  0.3166  0.3166  0.2358  0.2358  0.2241  0.2241  0.2440  0.2196  0.2196  0.1989
  0.1989  0.0452  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -842674.86574386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7314.15702614
  PAW double counting   =   5035294.56237824 -5033578.95175732
  entropy T*S    EENTRO =        -0.03819220
  eigenvalues    EBANDS =    -47419.74301236
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25389.98238818 eV

  energy without entropy =    25390.02058038  energy(sigma->0) =    25389.99511892


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




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


    POTLOK:  cpu time    0.1703: real time    0.1703
    SETDIJ:  cpu time    0.0485: real time    0.0484
     EDDAV:  cpu time   94.2845: real time   94.3536
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.5724: real time    0.5829
    MIXING:  cpu time    0.0398: real time    0.0398
    --------------------------------------------
      LOOP:  cpu time   95.1193: real time   95.1988

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) :-0.1872875E+01  (-0.1479945E+01)
 number of electron    1526.0008751 magnetization 
 augmentation part      330.6308452 magnetization 

 Broyden mixing:
  rms(total) = 0.49775E+02    rms(broyden)= 0.49775E+02
  rms(prec ) = 0.56896E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4618
  2.2964  1.4527  1.4527  0.8699  0.8699  0.5600  0.5600  0.4224  0.4224  0.4056
  0.4056  0.4208  0.4208  0.2917  0.2917  0.3555  0.3555  0.3219  0.3219  0.3167
  0.3167  0.2360  0.2360  0.2221  0.2221  0.2397  0.2259  0.2259  0.1995  0.1995
  0.2104  0.2104  0.0452  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -843181.93109072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7313.07439332
  PAW double counting   =   5027939.38477146 -5026226.11675179
  entropy T*S    EENTRO =        -0.03295750
  eigenvalues    EBANDS =    -46911.13054094
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25388.10951337 eV

  energy without entropy =    25388.14247086  energy(sigma->0) =    25388.12049920


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




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


    POTLOK:  cpu time    0.1581: real time    0.1581
    SETDIJ:  cpu time    0.0757: real time    0.0756
     EDDAV:  cpu time  109.0443: real time  109.0921
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.5218: real time    0.5310
    MIXING:  cpu time    0.0410: real time    0.0410
    --------------------------------------------
      LOOP:  cpu time  109.8445: real time  109.9014

 eigenvalue-minimisations  :  9296
 total energy-change (2. order) :-0.2110318E+02  (-0.2348602E+00)
 number of electron    1526.0008733 magnetization 
 augmentation part      330.5309183 magnetization 

 Broyden mixing:
  rms(total) = 0.49809E+02    rms(broyden)= 0.49809E+02
  rms(prec ) = 0.56869E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4789
  2.2847  1.4652  1.4652  0.8595  0.8595  0.6780  0.6780  0.5868  0.5868  0.4240
  0.4240  0.4045  0.4045  0.4315  0.4315  0.2069  0.2069  0.3689  0.3689  0.3150
  0.3150  0.2362  0.2362  0.3169  0.3169  0.2280  0.2280  0.2447  0.2370  0.2370
  0.2001  0.2001  0.0452  0.1728  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -842908.27855858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7313.14121440
  PAW double counting   =   5029202.24271527 -5027488.88195113
  entropy T*S    EENTRO =        -0.02127781
  eigenvalues    EBANDS =    -47206.05750120
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25367.00633048 eV

  energy without entropy =    25367.02760829  energy(sigma->0) =    25367.01342308


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




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


    POTLOK:  cpu time    0.1597: real time    0.1597
    SETDIJ:  cpu time    0.0535: real time    0.0535
     EDDAV:  cpu time   99.6501: real time   99.7148
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6130: real time    0.6215
    MIXING:  cpu time    0.0445: real time    0.0445
    --------------------------------------------
      LOOP:  cpu time  100.5246: real time  100.5977

 eigenvalue-minimisations  :  7896
 total energy-change (2. order) :-0.1427359E+03  (-0.1530063E+01)
 number of electron    1526.0008964 magnetization 
 augmentation part      331.8141978 magnetization 

 Broyden mixing:
  rms(total) = 0.51421E+02    rms(broyden)= 0.51421E+02
  rms(prec ) = 0.59611E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4813
  2.3090  1.4386  1.4386  0.8567  0.8660  0.8660  0.5955  0.5955  0.5409  0.5409
  0.4254  0.4254  0.3862  0.3862  0.4208  0.4208  0.2068  0.2068  0.3693  0.3693
  0.3172  0.3172  0.3216  0.3216  0.2362  0.2362  0.2503  0.2503  0.2436  0.2214
  0.2214  0.2005  0.2005  0.1820  0.0452  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -842307.36168153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7313.53137230
  PAW double counting   =   5015395.96742787 -5013686.40385781
  entropy T*S    EENTRO =        -0.01793707
  eigenvalues    EBANDS =    -47946.30659543
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25224.27041786 eV

  energy without entropy =    25224.28835493  energy(sigma->0) =    25224.27639688


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




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


    POTLOK:  cpu time    0.1641: real time    0.1641
    SETDIJ:  cpu time    0.0559: real time    0.0559
     EDDAV:  cpu time  104.9627: real time  105.0528
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.7408: real time    0.7474
    MIXING:  cpu time    0.0473: real time    0.0473
    --------------------------------------------
      LOOP:  cpu time  105.9756: real time  106.0723

 eigenvalue-minimisations  :  8648
 total energy-change (2. order) : 0.1196111E+03  (-0.4217921E+00)
 number of electron    1526.0008891 magnetization 
 augmentation part      331.6636728 magnetization 

 Broyden mixing:
  rms(total) = 0.50571E+02    rms(broyden)= 0.50571E+02
  rms(prec ) = 0.58551E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4784
  2.3039  1.4480  1.4480  0.8737  0.8737  0.6943  0.6943  0.5584  0.5584  0.4922
  0.4922  0.4259  0.4259  0.3795  0.3795  0.4122  0.4122  0.2068  0.2068  0.3723
  0.3723  0.3183  0.3183  0.2362  0.2362  0.3215  0.3215  0.2199  0.2199  0.2558
  0.2558  0.2396  0.2009  0.2009  0.1823  0.0452  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -842966.80998573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7311.80852935
  PAW double counting   =   5025389.16633792 -5023680.02941508
  entropy T*S    EENTRO =        -0.02807318
  eigenvalues    EBANDS =    -47165.08756985
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25343.88151297 eV

  energy without entropy =    25343.90958615  energy(sigma->0) =    25343.89087069


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




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


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0495: real time    0.0496
     EDDAV:  cpu time  100.3134: real time  100.3790
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.5886: real time    0.6004
    MIXING:  cpu time    0.0470: real time    0.0470
    --------------------------------------------
      LOOP:  cpu time  101.1558: real time  101.2331

 eigenvalue-minimisations  :  8200
 total energy-change (2. order) :-0.5920585E+02  (-0.2177527E+00)
 number of electron    1526.0008787 magnetization 
 augmentation part      331.6350091 magnetization 

 Broyden mixing:
  rms(total) = 0.50994E+02    rms(broyden)= 0.50994E+02
  rms(prec ) = 0.58874E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5093
  2.2837  1.4608  1.4608  1.1620  1.1620  0.9178  0.9178  0.6682  0.6682  0.5368
  0.5368  0.4251  0.4251  0.4022  0.4022  0.4198  0.4198  0.2068  0.2068  0.3831
  0.3831  0.3159  0.3159  0.3163  0.3163  0.2363  0.2363  0.0452  0.2667  0.2667
  0.2564  0.2175  0.2175  0.2120  0.2022  0.2022  0.1839  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -842684.71766423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7312.90677371
  PAW double counting   =   5023586.54888650 -5021876.28572539
  entropy T*S    EENTRO =        -0.02042593
  eigenvalues    EBANDS =    -47508.61786957
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25284.67566463 eV

  energy without entropy =    25284.69609056  energy(sigma->0) =    25284.68247327


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




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


    POTLOK:  cpu time    0.1663: real time    0.1663
    SETDIJ:  cpu time    0.0631: real time    0.0631
     EDDAV:  cpu time   96.7723: real time   96.8409
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    0.7018: real time    0.7087
    MIXING:  cpu time    0.0587: real time    0.0587
    --------------------------------------------
      LOOP:  cpu time   97.7669: real time   97.8424

 eigenvalue-minimisations  :  7696
 total energy-change (2. order) :-0.2642324E+03  (-0.2869385E+01)
 number of electron    1526.0008633 magnetization 
 augmentation part      333.2307018 magnetization 

 Broyden mixing:
  rms(total) = 0.52657E+02    rms(broyden)= 0.52656E+02
  rms(prec ) = 0.61091E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5222
  2.2799  1.4554  1.4554  1.3785  1.3785  0.9672  0.9672  0.7166  0.7166  0.5764
  0.5764  0.4250  0.4250  0.4026  0.4026  0.4390  0.4390  0.2068  0.2068  0.3800
  0.3800  0.3158  0.3158  0.2363  0.2363  0.3136  0.3136  0.2974  0.2974  0.2165
  0.2165  0.2507  0.2271  0.2271  0.2009  0.2009  0.0452  0.1812  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -841931.77840833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7317.08124095
  PAW double counting   =   4997842.01276422 -4996130.04362863
  entropy T*S    EENTRO =        -0.03064032
  eigenvalues    EBANDS =    -48531.65972060
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25020.44329683 eV

  energy without entropy =    25020.47393715  energy(sigma->0) =    25020.45351027


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.1794: real time    0.1795
    SETDIJ:  cpu time    0.0680: real time    0.0680
     EDDAV:  cpu time  104.7738: real time  104.8381
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.5694: real time    0.5754
    MIXING:  cpu time    0.0533: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time  105.6480: real time  105.7182

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) :-0.1812532E+03  (-0.1397624E+01)
 number of electron    1526.0008728 magnetization 
 augmentation part      332.7406507 magnetization 

 Broyden mixing:
  rms(total) = 0.53031E+02    rms(broyden)= 0.53031E+02
  rms(prec ) = 0.61323E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5103
  2.2804  1.4727  1.4727  1.2032  1.2032  0.9438  0.9438  0.6959  0.6959  0.4366
  0.5655  0.5655  0.4250  0.4250  0.4033  0.4033  0.4357  0.4357  0.2068  0.2068
  0.3823  0.3823  0.3162  0.3162  0.2363  0.2363  0.3164  0.3164  0.3047  0.3047
  0.2171  0.2171  0.2424  0.2381  0.2381  0.2011  0.2011  0.0452  0.1822  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -840951.72902950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7320.86019131
  PAW double counting   =   4988718.49373816 -4987002.12762243
  entropy T*S    EENTRO =        -0.01127807
  eigenvalues    EBANDS =    -49701.15754402
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24839.19014498 eV

  energy without entropy =    24839.20142306  energy(sigma->0) =    24839.19390434


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.1606: real time    0.1606
    SETDIJ:  cpu time    0.0559: real time    0.0559
     EDDAV:  cpu time  102.2368: real time  102.3382
       DOS:  cpu time    0.0321: real time    0.0321
    CHARGE:  cpu time    0.6280: real time    0.6314
    MIXING:  cpu time    0.0615: real time    0.0615
    --------------------------------------------
      LOOP:  cpu time  103.1754: real time  103.2803

 eigenvalue-minimisations  :  8288
 total energy-change (2. order) : 0.1841431E+03  (-0.7240047E+00)
 number of electron    1526.0008761 magnetization 
 augmentation part      332.7737507 magnetization 

 Broyden mixing:
  rms(total) = 0.52234E+02    rms(broyden)= 0.52234E+02
  rms(prec ) = 0.60448E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4985
  2.2790  1.4674  1.4674  1.2462  1.2462  0.9443  0.9443  0.6955  0.6955  0.5638
  0.5638  0.4250  0.4250  0.4032  0.4032  0.4348  0.4348  0.3825  0.3825  0.2068
  0.2068  0.1974  0.1974  0.3162  0.3162  0.2363  0.2363  0.3165  0.3165  0.3040
  0.3040  0.2171  0.2171  0.2415  0.2391  0.2391  0.2011  0.2011  0.1822  0.0452
  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -841685.51153015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7317.38493778
  PAW double counting   =   4999904.30128343 -4998192.11158088
  entropy T*S    EENTRO =        -0.00302293
  eigenvalues    EBANDS =    -48775.58856278
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25023.33321400 eV

  energy without entropy =    25023.33623693  energy(sigma->0) =    25023.33422165


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.3399: real time    0.3401
    SETDIJ:  cpu time    0.0726: real time    0.0726
     EDDAV:  cpu time  123.0087: real time  123.0815
       DOS:  cpu time    0.0065: real time    0.0065
    CHARGE:  cpu time    0.6146: real time    0.6227
    MIXING:  cpu time    0.0818: real time    0.0818
    --------------------------------------------
      LOOP:  cpu time  124.1247: real time  124.2058

 eigenvalue-minimisations  :  9376
 total energy-change (2. order) : 0.2624869E+02  (-0.1117423E+00)
 number of electron    1526.0008779 magnetization 
 augmentation part      332.7406544 magnetization 

 Broyden mixing:
  rms(total) = 0.52168E+02    rms(broyden)= 0.52168E+02
  rms(prec ) = 0.60382E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5296
  2.2799  1.4913  1.4913  1.3748  1.3748  0.9996  0.9996  0.8558  0.7350  0.7350
  0.6096  0.6096  0.4250  0.4250  0.4036  0.4036  0.4584  0.4584  0.2068  0.2068
  0.3694  0.3694  0.3799  0.3799  0.3176  0.3176  0.2363  0.2363  0.3189  0.3189
  0.2843  0.2843  0.2174  0.2174  0.2464  0.2464  0.2316  0.2012  0.2012  0.0452
  0.1825  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -841757.85438135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7316.82348479
  PAW double counting   =   5002725.87037588 -5001014.41496558
  entropy T*S    EENTRO =        -0.00406800
  eigenvalues    EBANDS =    -48675.70023466
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     25049.58190061 eV

  energy without entropy =    25049.58596862  energy(sigma->0) =    25049.58325661


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




----------------------------------------- Iteration    1(  48)  ---------------------------------------


    POTLOK:  cpu time    0.2079: real time    0.2078
    SETDIJ:  cpu time    0.0870: real time    0.0870
     EDDAV:  cpu time  106.3995: real time  106.4733
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.5342: real time    0.5421
    MIXING:  cpu time    0.0662: real time    0.0662
    --------------------------------------------
      LOOP:  cpu time  107.2997: real time  107.3812

 eigenvalue-minimisations  :  7904
 total energy-change (2. order) :-0.2593167E+03  (-0.9553340E+00)
 number of electron    1526.0008741 magnetization 
 augmentation part      333.8016779 magnetization 

 Broyden mixing:
  rms(total) = 0.54321E+02    rms(broyden)= 0.54321E+02
  rms(prec ) = 0.63010E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  2.2945  1.5822  1.5822  1.4535  1.3820  1.3820  1.0410  1.0410  0.7406  0.7406
  0.6479  0.6479  0.4250  0.4250  0.4965  0.4965  0.4039  0.4039  0.2068  0.2068
  0.4089  0.4089  0.3920  0.3920  0.3169  0.3169  0.2363  0.2363  0.3189  0.3189
  0.3047  0.3047  0.2175  0.2175  0.2478  0.2478  0.2420  0.2234  0.2013  0.2013
  0.0452  0.1826  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -840823.07793974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7317.69286692
  PAW double counting   =   5005270.41547793 -5003559.54588023
  entropy T*S    EENTRO =         0.01981809
  eigenvalues    EBANDS =    -49870.10084648
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24790.26518601 eV

  energy without entropy =    24790.24536792  energy(sigma->0) =    24790.25857998


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




----------------------------------------- Iteration    1(  49)  ---------------------------------------


    POTLOK:  cpu time    0.3086: real time    0.3085
    SETDIJ:  cpu time    0.0827: real time    0.0827
     EDDAV:  cpu time  104.8948: real time  104.9556
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.5175: real time    0.5272
    MIXING:  cpu time    0.0649: real time    0.0649
    --------------------------------------------
      LOOP:  cpu time  105.8718: real time  105.9423

 eigenvalue-minimisations  :  8016
 total energy-change (2. order) :-0.2085530E+03  (-0.1379514E+01)
 number of electron    1526.0008648 magnetization 
 augmentation part      334.5741513 magnetization 

 Broyden mixing:
  rms(total) = 0.57441E+02    rms(broyden)= 0.57441E+02
  rms(prec ) = 0.66469E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  2.3018  1.9034  1.6537  1.6537  1.3428  1.3428  1.0492  1.0492  0.7414  0.7414
  0.6663  0.6663  0.4250  0.4250  0.5196  0.5196  0.4040  0.4040  0.4285  0.4285
  0.2068  0.2068  0.3864  0.3864  0.3168  0.3168  0.2363  0.2363  0.0452  0.3197
  0.3197  0.3043  0.3043  0.2707  0.2707  0.2176  0.2176  0.2584  0.2369  0.2310
  0.2013  0.2013  0.1826  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -840696.10402883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7318.95241414
  PAW double counting   =   5044485.25534111 -5042775.07733236
  entropy T*S    EENTRO =        -0.01077168
  eigenvalues    EBANDS =    -50206.16509281
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24581.71221911 eV

  energy without entropy =    24581.72299079  energy(sigma->0) =    24581.71580967


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




----------------------------------------- Iteration    1(  50)  ---------------------------------------


    POTLOK:  cpu time    0.3131: real time    0.3130
    SETDIJ:  cpu time    0.0479: real time    0.0479
     EDDAV:  cpu time  106.6862: real time  106.7611
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    0.6018: real time    0.6154
    MIXING:  cpu time    0.0602: real time    0.0602
    --------------------------------------------
      LOOP:  cpu time  107.7136: real time  107.8021

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) : 0.1519061E+03  (-0.7976201E+00)
 number of electron    1526.0008558 magnetization 
 augmentation part      334.3582602 magnetization 

 Broyden mixing:
  rms(total) = 0.58159E+02    rms(broyden)= 0.58159E+02
  rms(prec ) = 0.66958E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4957
  1.6132  1.6132  0.9552  1.1913  1.1913  0.9503  0.9503  0.8952  0.8952  0.6447
  0.6447  0.3245  0.3245  0.4902  0.4902  0.3628  0.3628  0.4902  0.4404  0.4404
  0.0639  0.0431  0.3430  0.3430  0.3382  0.3382  0.2815  0.2815  0.0871  0.0871
  0.1195  0.3086  0.3086  0.2214  0.2214  0.2623  0.2623  0.2392  0.2243  0.1833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -841943.74156205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7318.12810476
  PAW double counting   =   5081419.86706399 -5079709.39946604
  entropy T*S    EENTRO =         0.01710399
  eigenvalues    EBANDS =    -48806.11461123
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24733.61832295 eV

  energy without entropy =    24733.60121896  energy(sigma->0) =    24733.61262162


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




----------------------------------------- Iteration    1(  51)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.1667
    SETDIJ:  cpu time    0.0666: real time    0.0666
     EDDAV:  cpu time  121.0626: real time  121.1404
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.7154: real time    0.7265
    MIXING:  cpu time    0.0481: real time    0.0481
    --------------------------------------------
      LOOP:  cpu time  122.0650: real time  122.1538

 eigenvalue-minimisations  : 10016
 total energy-change (2. order) :-0.2320787E+04  (-0.2097940E+03)
 number of electron    1526.0007597 magnetization 
 augmentation part      320.9978100 magnetization 

 Broyden mixing:
  rms(total) = 0.11518E+03    rms(broyden)= 0.11518E+03
  rms(prec ) = 0.12128E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4849
  1.5708  1.5708  0.8483  1.1666  1.1666  0.9469  0.9469  0.9514  0.9514  0.6948
  0.6948  0.2774  0.2774  0.5117  0.5117  0.3563  0.3563  0.4860  0.4507  0.4507
  0.3575  0.3575  0.0488  0.0488  0.0041  0.3408  0.3408  0.2955  0.2955  0.0874
  0.0874  0.1853  0.1853  0.3222  0.2856  0.2856  0.2759  0.2344  0.2344  0.2349
  0.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -844705.15147369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7379.76690116
  PAW double counting   =   4894003.09788332 -4892220.01995235
  entropy T*S    EENTRO =         0.01184013
  eigenvalues    EBANDS =    -48499.73589091
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     22412.83099720 eV

  energy without entropy =    22412.81915707  energy(sigma->0) =    22412.82705049


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




----------------------------------------- Iteration    1(  52)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0718: real time    0.0718
     EDDAV:  cpu time  121.7029: real time  121.7825
       DOS:  cpu time    0.0043: real time    0.0042
    CHARGE:  cpu time    0.5722: real time    0.5802
    MIXING:  cpu time    0.0834: real time    0.0834
    --------------------------------------------
      LOOP:  cpu time  122.5997: real time  122.6872

 eigenvalue-minimisations  : 10040
 total energy-change (2. order) : 0.3539941E+03  (-0.1082174E+03)
 number of electron    1526.0007574 magnetization 
 augmentation part      319.4526739 magnetization 

 Broyden mixing:
  rms(total) = 0.12389E+03    rms(broyden)= 0.12389E+03
  rms(prec ) = 0.12996E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4803
  1.5759  1.5759  0.9109  0.9578  0.9578  1.1365  1.1365  0.9497  0.9497  0.6911
  0.6911  0.2769  0.2769  0.4892  0.4892  0.3933  0.3933  0.3261  0.3261  0.4812
  0.4420  0.4420  0.0536  0.0427  0.1578  0.1578  0.3627  0.3627  0.2993  0.2993
  0.0913  0.0913  0.1753  0.1753  0.3240  0.2843  0.2843  0.2731  0.2242  0.2242
  0.2351  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -845816.34245445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7374.34664788
  PAW double counting   =   4919868.32459502 -4918091.29063157
  entropy T*S    EENTRO =        -0.01731568
  eigenvalues    EBANDS =    -47023.05747646
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     22766.82505428 eV

  energy without entropy =    22766.84236997  energy(sigma->0) =    22766.83082618


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




----------------------------------------- Iteration    1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.2250: real time    0.2250
    SETDIJ:  cpu time    0.0943: real time    0.0943
     EDDAV:  cpu time  104.7167: real time  104.8133
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.5395: real time    0.5470
    MIXING:  cpu time    0.0498: real time    0.0499
    --------------------------------------------
      LOOP:  cpu time  105.6300: real time  105.7342

 eigenvalue-minimisations  :  9408
 total energy-change (2. order) : 0.2576656E+02  (-0.1175675E+02)
 number of electron    1526.0007826 magnetization 
 augmentation part      320.5246070 magnetization 

 Broyden mixing:
  rms(total) = 0.12830E+03    rms(broyden)= 0.12830E+03
  rms(prec ) = 0.13483E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4827
  1.6604  1.6604  0.8251  0.9523  0.9523  1.1206  1.1206  0.9557  0.9557  0.7014
  0.7014  0.2797  0.3055  0.3055  0.4717  0.4717  0.4535  0.4535  0.3390  0.3390
  0.4810  0.0545  0.0422  0.4170  0.4170  0.3651  0.3651  0.3117  0.3117  0.2133
  0.2133  0.0840  0.0864  0.2841  0.2841  0.3133  0.1732  0.1732  0.2824  0.2353
  0.2193  0.2193  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -845578.07886663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7369.81233964
  PAW double counting   =   4972197.64803721 -4970434.54290299
  entropy T*S    EENTRO =        -0.01811336
  eigenvalues    EBANDS =    -47217.09057219
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     22792.59161122 eV

  energy without entropy =    22792.60972458  energy(sigma->0) =    22792.59764901


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




----------------------------------------- Iteration    1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.1496: real time    0.1497
    SETDIJ:  cpu time    0.0533: real time    0.0533
     EDDAV:  cpu time   98.2241: real time   98.2838
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.5331: real time    0.5456
    MIXING:  cpu time    0.0553: real time    0.0553
    --------------------------------------------
      LOOP:  cpu time   99.0194: real time   99.0916

 eigenvalue-minimisations  :  9160
 total energy-change (2. order) :-0.2746874E+02  (-0.4496726E+01)
 number of electron    1526.0007490 magnetization 
 augmentation part      319.4839878 magnetization 

 Broyden mixing:
  rms(total) = 0.11930E+03    rms(broyden)= 0.11930E+03
  rms(prec ) = 0.12500E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  1.6349  1.6349  1.2797  0.9613  0.9613  1.1330  1.1330  0.9483  0.9483  0.6676
  0.6676  0.4050  0.2899  0.2899  0.5378  0.5378  0.5457  0.5457  0.3376  0.3376
  0.0542  0.0427  0.4830  0.4526  0.4526  0.3916  0.3916  0.3225  0.3225  0.2424
  0.2424  0.0825  0.0873  0.1379  0.2027  0.2027  0.2757  0.2757  0.3113  0.2991
  0.2444  0.2444  0.2346  0.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -844330.91884528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7381.49869758
  PAW double counting   =   4917792.31440927 -4915999.26547953
  entropy T*S    EENTRO =        -0.00178946
  eigenvalues    EBANDS =    -48533.36581093
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     22765.12287119 eV

  energy without entropy =    22765.12466065  energy(sigma->0) =    22765.12346767


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




----------------------------------------- Iteration    1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.1694: real time    0.1694
    SETDIJ:  cpu time    0.2882: real time    0.2881
     EDDAV:  cpu time   91.0871: real time   91.1446
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.5327: real time    0.5440
    MIXING:  cpu time    0.0523: real time    0.0523
    --------------------------------------------
      LOOP:  cpu time   92.1332: real time   92.2020

 eigenvalue-minimisations  :  8336
 total energy-change (2. order) : 0.1262497E+04  (-0.1901665E+02)
 number of electron    1526.0008301 magnetization 
 augmentation part      322.8673901 magnetization 

 Broyden mixing:
  rms(total) = 0.86952E+02    rms(broyden)= 0.86951E+02
  rms(prec ) = 0.94187E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5021
  2.1740  1.1789  1.3109  1.3109  1.0462  1.0462  0.8839  0.8839  0.3765  0.6127
  0.6127  0.5830  0.5830  0.6087  0.6087  0.5902  0.2879  0.2879  0.4053  0.4053
  0.0444  0.0444  0.3876  0.3876  0.0699  0.0699  0.3756  0.3195  0.3195  0.2664
  0.2664  0.0925  0.1065  0.1756  0.1756  0.2956  0.1868  0.2369  0.2369  0.2310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -847670.23175649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7377.26588833
  PAW double counting   =   5009019.78719543 -5007216.08386702
  entropy T*S    EENTRO =         0.02105981
  eigenvalues    EBANDS =    -43938.00030371
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     24027.61990588 eV

  energy without entropy =    24027.59884607  energy(sigma->0) =    24027.61288594


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




----------------------------------------- Iteration    1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.1475: real time    0.1475
    SETDIJ:  cpu time    0.0517: real time    0.0517
     EDDAV:  cpu time   99.5881: real time   99.6511
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.5193: real time    0.5340
    MIXING:  cpu time    0.0472: real time    0.0473
    --------------------------------------------
      LOOP:  cpu time  100.3577: real time  100.4354

 eigenvalue-minimisations  :  9424
 total energy-change (2. order) :-0.5085823E+04  (-0.2423183E+04)
 number of electron    1526.0007103 magnetization 
 augmentation part      318.4288926 magnetization 

 Broyden mixing:
  rms(total) = 0.84134E+02    rms(broyden)= 0.84132E+02
  rms(prec ) = 0.87464E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4969
  1.9222  1.2079  1.4438  1.4438  1.0845  1.0845  0.9025  0.9025  0.3867  0.5692
  0.5692  0.6096  0.6096  0.6317  0.5248  0.5248  0.4497  0.4497  0.2838  0.2838
  0.0444  0.0444  0.3439  0.3439  0.0706  0.0706  0.3242  0.3242  0.3412  0.3412
  0.1203  0.1203  0.0948  0.1844  0.1844  0.3211  0.3086  0.1866  0.2461  0.2461
  0.2267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -833523.43631968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7467.11228347
  PAW double counting   =   4680532.14931219 -4678566.92696512
  entropy T*S    EENTRO =         0.01786515
  eigenvalues    EBANDS =    -63421.98058702
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     18941.79727851 eV

  energy without entropy =    18941.77941337  energy(sigma->0) =    18941.79132346


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




----------------------------------------- Iteration    1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1646
    SETDIJ:  cpu time    0.0540: real time    0.0540
     EDDAV:  cpu time  115.6720: real time  115.7305
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.6283: real time    0.6345
    MIXING:  cpu time    0.0482: real time    0.0482
    --------------------------------------------
      LOOP:  cpu time  116.5705: real time  116.6352

 eigenvalue-minimisations  : 11432
 total energy-change (2. order) : 0.5366191E+02  (-0.2256840E+03)
 number of electron    1526.0016028 magnetization 
 augmentation part      315.3988343 magnetization 

 Broyden mixing:
  rms(total) = 0.92508E+02    rms(broyden)= 0.92507E+02
  rms(prec ) = 0.95286E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4887
  1.9105  1.2298  1.4933  1.4933  1.0940  1.0940  0.8965  0.8965  0.3642  0.5365
  0.5365  0.6767  0.5904  0.5904  0.5044  0.5044  0.4553  0.4553  0.3151  0.3151
  0.3441  0.3441  0.0448  0.0448  0.0575  0.0575  0.3397  0.3397  0.3388  0.3388
  0.1075  0.1075  0.1044  0.1044  0.1817  0.1817  0.3237  0.3046  0.1867  0.2458
  0.2458  0.2278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -834165.43076231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7468.29615091
  PAW double counting   =   4688367.19388524 -4686399.78264904
  entropy T*S    EENTRO =         0.00071997
  eigenvalues    EBANDS =    -62729.67984940
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     18995.45918490 eV

  energy without entropy =    18995.45846493  energy(sigma->0) =    18995.45894491


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




----------------------------------------- Iteration    1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.1444
    SETDIJ:  cpu time    0.0508: real time    0.0508
     EDDAV:  cpu time  119.3122: real time  119.3730
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.5255: real time    0.5360
    MIXING:  cpu time    0.0510: real time    0.0510
    --------------------------------------------
      LOOP:  cpu time  120.0879: real time  120.1591

 eigenvalue-minimisations  : 11760
 total energy-change (2. order) : 0.3586099E+00  (-0.8695807E+02)
 number of electron    1525.9997686 magnetization 
 augmentation part      315.4343088 magnetization 

 Broyden mixing:
  rms(total) = 0.94885E+02    rms(broyden)= 0.94885E+02
  rms(prec ) = 0.97629E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4847
  1.9130  1.2298  1.4916  1.4916  1.0778  1.0778  0.8937  0.8937  0.3934  0.5528
  0.5528  0.7001  0.6017  0.6017  0.5223  0.5223  0.4484  0.4484  0.3059  0.3059
  0.1823  0.1823  0.0440  0.0440  0.3247  0.3247  0.3338  0.3338  0.0714  0.0714
  0.3411  0.3411  0.0627  0.0985  0.3271  0.1815  0.1815  0.3057  0.1633  0.1859
  0.2449  0.2449  0.2269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -834462.00991292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7467.73612440
  PAW double counting   =   4680636.02766965 -4678671.08106058
  entropy T*S    EENTRO =        -0.00159596
  eigenvalues    EBANDS =    -62429.71511934
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     18995.81779478 eV

  energy without entropy =    18995.81939074  energy(sigma->0) =    18995.81832677


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




----------------------------------------- Iteration    1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1630
    SETDIJ:  cpu time    0.0481: real time    0.0481
     EDDAV:  cpu time  114.7428: real time  114.8245
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.6532: real time    0.6610
    MIXING:  cpu time    0.0581: real time    0.0581
    --------------------------------------------
      LOOP:  cpu time  115.6686: real time  115.7580

 eigenvalue-minimisations  : 11240
 total energy-change (2. order) : 0.7580581E+02  (-0.2951283E+02)
 number of electron    1526.0006232 magnetization 
 augmentation part      314.6622548 magnetization 

 Broyden mixing:
  rms(total) = 0.10277E+03    rms(broyden)= 0.10277E+03
  rms(prec ) = 0.10521E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4796
  2.0122  1.1890  1.4740  1.4740  1.0858  1.0858  0.8995  0.8995  0.3605  0.5644
  0.5644  0.6092  0.6092  0.6349  0.5263  0.5263  0.1857  0.1857  0.4549  0.4549
  0.2953  0.2953  0.0453  0.0453  0.3325  0.3325  0.0719  0.0719  0.3373  0.3373
  0.3451  0.3451  0.0967  0.1363  0.1363  0.1786  0.1786  0.3304  0.3068  0.1866
  0.1866  0.2433  0.2433  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -834830.94217444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7468.74252773
  PAW double counting   =   4652672.85292130 -4650707.84141224
  entropy T*S    EENTRO =         0.00815738
  eigenvalues    EBANDS =    -61986.05810431
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     19071.62360496 eV

  energy without entropy =    19071.61544758  energy(sigma->0) =    19071.62088583


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




----------------------------------------- Iteration    1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.1531: real time    0.1531
    SETDIJ:  cpu time    0.0528: real time    0.0528
     EDDAV:  cpu time   88.1450: real time   88.2434
       DOS:  cpu time    0.0258: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time   88.3772: real time   88.4756

 eigenvalue-minimisations  : 11312
 total energy-change (2. order) :-0.3299859E+03  (-0.1159098E+02)
 number of electron    1526.0006232 magnetization 
 augmentation part      314.6622548 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      8581.08344698
  Ewald energy   TEWEN  =    694868.38967899
  -Hartree energ DENC   =   -834781.22085990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      7471.79401153
  PAW double counting   =   4634920.25386596 -4632952.12189919
  entropy T*S    EENTRO =        -0.00358005
  eigenvalues    EBANDS =    -62371.92556832
  atomic energy  EATOM  =    203005.38856356
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     18741.63765957 eV

  energy without entropy =    18741.64123962  energy(sigma->0) =    18741.63885292


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




 average (electrostatic) potential at core
  the test charge radii are     1.0818  1.0894
  (the norm of the test charge is              1.0000)
       1 -97.8131       2-125.6998       3 -98.5808       4 -94.6831       5 -95.1765
       6-103.9456       7-133.1734       8 -92.6858       9 -96.5206      10 -99.3699
      11-116.0716      12 -93.3830      13 -97.4260      14  42.8123      15 -98.7929
      16 -94.8901      17 -95.0785      18-104.4150      19-117.0058      20 -83.7060
      21 -94.8854      22 -89.6334      23 -97.3588      24 -95.3366      25 -96.9346
      26-102.1661      27 -97.1236      28-109.0516      29 -94.3844      30-102.8563
      31-101.2739      32 -91.8391      33 -91.9550      34 -96.9701      35 -96.6513
      36 -93.0114      37-100.9671      38  11.1785      39 -98.5397      40 -97.0388
      41 -95.1038      42-102.3135      43-101.4194      44 -94.2088      45 -93.1578
      46 -95.3654      47 -97.6701      48 -95.8913      49 -99.8594      50-116.3649
      51-101.9803      52 -97.1930      53 -95.6439      54-106.5213      55-102.5348
      56 -89.9801      57 -93.6341      58-102.0431      59 -95.7068      60 -91.4297
      61 -93.5162      62  43.2120      63 -97.9301      64 -95.7309      65-132.9619
      66-105.6368      67-110.4623      68 -91.8153      69 -92.2298      70 -90.5588
      71-109.6477      72 -92.4770      73 -99.3849      74-101.4501      75-101.8200
      76 -96.6232      77 -97.6193      78-102.5246      79-117.8237      80 -98.5732
      81 -92.3993      82 -95.7331      83 -97.5635      84 -93.8161      85-105.1897
      86 -15.9303      87 -99.1321      88 -96.9178      89 -96.7364      90-102.1649
      91 -41.0697      92 -91.8258      93-116.9160      94 -97.7408      95-100.7084
      96 -94.1462      97 -99.2452      98-125.7376      99-103.2419     100 -94.2105
     101 -95.3853     102-104.7235     103-103.3571     104 -90.5608     105 -90.6651
     106 -99.5781     107 -96.1396     108 -96.3156     109-134.9171
 
 
 
 E-fermi : -14.2695     XC(G=0):  -9.6662     alpha+bet :-13.4148


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -138.0860      2.00000
      2    -129.9813      2.00000
      3    -128.2442      2.00000
      4    -124.5549      2.00000
      5    -115.8294      2.00000
      6     -96.6227      2.00000
      7     -96.5975      2.00000
      8     -94.8948      2.00000
      9     -94.2277      2.00000
     10     -91.9778      2.00000
     11     -90.6244      2.00000
     12     -90.1604      2.00000
     13     -90.0217      2.00000
     14     -86.7577      2.00000
     15     -85.4810      2.00000
     16     -84.6551      2.00000
     17     -84.0508      2.00000
     18     -84.0133      2.00000
     19     -83.8233      2.00000
     20     -83.7611      2.00000
     21     -83.7515      2.00000
     22     -83.4670      2.00000
     23     -83.4618      2.00000
     24     -83.2453      2.00000
     25     -83.0453      2.00000
     26     -82.5038      2.00000
     27     -82.2643      2.00000
     28     -82.1340      2.00000
     29     -81.9703      2.00000
     30     -81.8311      2.00000
     31     -81.7347      2.00000
     32     -81.7282      2.00000
     33     -81.0594      2.00000
     34     -80.8963      2.00000
     35     -80.5267      2.00000
     36     -80.0144      2.00000
     37     -79.9997      2.00000
     38     -79.9569      2.00000
     39     -79.4381      2.00000
     40     -79.2323      2.00000
     41     -78.9299      2.00000
     42     -78.7548      2.00000
     43     -78.5447      2.00000
     44     -78.4397      2.00000
     45     -78.3974      2.00000
     46     -78.0530      2.00000
     47     -78.0440      2.00000
     48     -78.0406      2.00000
     49     -77.9337      2.00000
     50     -77.4477      2.00000
     51     -77.3790      2.00000
     52     -77.1251      2.00000
     53     -77.0836      2.00000
     54     -77.0713      2.00000
     55     -76.8304      2.00000
     56     -76.7607      2.00000
     57     -76.6816      2.00000
     58     -76.5746      2.00000
     59     -76.5205      2.00000
     60     -76.4103      2.00000
     61     -76.2356      2.00000
     62     -76.1703      2.00000
     63     -76.0946      2.00000
     64     -76.0173      2.00000
     65     -76.0125      2.00000
     66     -75.8161      2.00000
     67     -75.5965      2.00000
     68     -75.5230      2.00000
     69     -75.4042      2.00000
     70     -75.2837      2.00000
     71     -75.2428      2.00000
     72     -75.1350      2.00000
     73     -75.0883      2.00000
     74     -75.0597      2.00000
     75     -74.9086      2.00000
     76     -74.7033      2.00000
     77     -74.4817      2.00000
     78     -74.4642      2.00000
     79     -74.4179      2.00000
     80     -74.3792      2.00000
     81     -74.2199      2.00000
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    766     -14.1671      0.24692
    767     -14.1286      0.07718
    768     -14.1237      0.06069
    769     -14.0875     -0.02618
    770     -14.0795     -0.03831
    771     -14.0344     -0.07011
    772     -14.0082     -0.06908
    773     -13.9941     -0.06515
    774     -13.9790     -0.05943
    775     -13.9457     -0.04437
    776     -13.9013     -0.02581
    777     -13.8827     -0.01967
    778     -13.8711     -0.01640
    779     -13.8454     -0.01062
    780     -13.8284     -0.00780
    781     -13.8033     -0.00477
    782     -13.7728     -0.00249
    783     -13.7377     -0.00111
    784     -13.7025     -0.00046
    785     -13.6948     -0.00037
    786     -13.6698     -0.00019
    787     -13.6337     -0.00007
    788     -13.6271     -0.00005
    789     -13.5923     -0.00002
    790     -13.5627     -0.00001
    791     -13.5449     -0.00000
    792     -13.5052     -0.00000
    793     -13.4823     -0.00000
    794     -13.4613     -0.00000
    795     -13.4407     -0.00000
    796     -13.4078     -0.00000
    797     -13.3936     -0.00000
    798     -13.3539     -0.00000
    799     -13.3261     -0.00000
    800     -13.2937     -0.00000
    801     -13.2692     -0.00000
    802     -13.2545     -0.00000
    803     -13.2184     -0.00000
    804     -13.1725     -0.00000
    805     -13.1507     -0.00000
    806     -13.1051     -0.00000
    807     -13.0779     -0.00000
    808     -13.0602     -0.00000
    809     -13.0331     -0.00000
    810     -12.9788     -0.00000
    811     -12.9383     -0.00000
    812     -12.8947     -0.00000
    813     -12.8723     -0.00000
    814     -12.8505     -0.00000
    815     -12.8009     -0.00000
    816     -12.7793     -0.00000
    817     -12.7392     -0.00000
    818     -12.7197     -0.00000
    819     -12.6777     -0.00000
    820     -12.6346     -0.00000
    821     -12.6234     -0.00000
    822     -12.6030     -0.00000
    823     -12.5528     -0.00000
    824     -12.5392     -0.00000
    825     -12.5087     -0.00000
    826     -12.4762     -0.00000
    827     -12.4364     -0.00000
    828     -12.4244     -0.00000
    829     -12.3792     -0.00000
    830     -12.3509     -0.00000
    831     -12.3114     -0.00000
    832     -12.2880     -0.00000
    833     -12.2512     -0.00000
    834     -12.2289     -0.00000
    835     -12.1912     -0.00000
    836     -12.1575     -0.00000
    837     -12.1223     -0.00000
    838     -12.0688     -0.00000
    839     -12.0373     -0.00000
    840     -12.0055     -0.00000
    841     -11.9888     -0.00000
    842     -11.9462     -0.00000
    843     -11.9161     -0.00000
    844     -11.8713     -0.00000
    845     -11.8256     -0.00000
    846     -11.7780     -0.00000
    847     -11.7491     -0.00000
    848     -11.7157     -0.00000
    849     -11.6838     -0.00000
    850     -11.6631     -0.00000
    851     -11.6402     -0.00000
    852     -11.6103     -0.00000
    853     -11.5682     -0.00000
    854     -11.5581     -0.00000
    855     -11.5402     -0.00000
    856     -11.4876     -0.00000
    857     -11.4452     -0.00000
    858     -11.4113     -0.00000
    859     -11.3899     -0.00000
    860     -11.3586     -0.00000
    861     -11.3298     -0.00000
    862     -11.2995     -0.00000
    863     -11.2711     -0.00000
    864     -11.2277     -0.00000
    865     -11.1974     -0.00000
    866     -11.1598     -0.00000
    867     -11.1230     -0.00000
    868     -11.0432     -0.00000
    869     -11.0108     -0.00000
    870     -10.9826     -0.00000
    871     -10.9589     -0.00000
    872     -10.9413     -0.00000
    873     -10.8973     -0.00000
    874     -10.8829     -0.00000
    875     -10.8535     -0.00000
    876     -10.8045     -0.00000
    877     -10.7927     -0.00000
    878     -10.7519     -0.00000
    879     -10.6973     -0.00000
    880     -10.6471     -0.00000
    881     -10.6101     -0.00000
    882     -10.5964     -0.00000
    883     -10.5550     -0.00000
    884     -10.5303     -0.00000
    885     -10.4743     -0.00000
    886     -10.4620     -0.00000
    887     -10.4122     -0.00000
    888     -10.3773     -0.00000
    889     -10.2963     -0.00000
    890     -10.2686     -0.00000
    891     -10.2024     -0.00000
    892     -10.1743     -0.00000
    893     -10.1139     -0.00000
    894     -10.0575     -0.00000
    895     -10.0163     -0.00000
    896      -9.9566     -0.00000
    897      -9.9087     -0.00000
    898      -9.8714     -0.00000
    899      -9.7999     -0.00000
    900      -9.7448     -0.00000
    901      -9.7081     -0.00000
    902      -9.6539     -0.00000
    903      -9.5753     -0.00000
    904      -9.5399     -0.00000
    905      -9.4544     -0.00000
    906      -9.3619     -0.00000
    907      -9.2601     -0.00000
    908      -9.1799     -0.00000
    909      -9.1441     -0.00000
    910      -9.0067     -0.00000
    911      -8.9414      0.00000
    912      -8.7540      0.00000
    913      -8.6150      0.00000
    914      -8.3488      0.00000
    915      -8.1981      0.00000
    916      -7.8287      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -3.993  16.288  -0.017  -0.052  -0.004   0.021   0.173  -0.009
 16.288   3.035   0.017   0.199  -0.013  -0.003   0.033  -0.003
 -0.017   0.017 -23.719  -0.003   0.002  14.961   0.006   0.000
 -0.052   0.199  -0.003 -23.545   0.007   0.006  14.781  -0.010
 -0.004  -0.013   0.002   0.007 -23.710   0.000  -0.010  14.952
  0.021  -0.003  14.961   0.006   0.000   2.355  -0.001  -0.002
  0.173   0.033   0.006  14.781  -0.010  -0.001   2.449   0.003
 -0.009  -0.003   0.000  -0.010  14.952  -0.002   0.003   2.361
  0.003  -0.001   0.004   0.002  -0.016  -0.005  -0.001   0.010
 -0.006   0.005  -0.165  -0.020   0.002   0.108   0.012  -0.001
  0.117  -0.062   0.008  -0.165   0.001  -0.005   0.112   0.001
  0.011  -0.008   0.002   0.014  -0.163  -0.001  -0.009   0.107
  0.005  -0.002   0.018   0.001   0.007  -0.011  -0.000  -0.006
  0.003  -0.001   0.004   0.002  -0.017  -0.005  -0.001   0.011
 -0.006   0.006  -0.167  -0.021   0.002   0.114   0.013  -0.001
  0.119  -0.064   0.008  -0.167   0.002  -0.005   0.119   0.001
  0.011  -0.009   0.002   0.014  -0.165  -0.001  -0.010   0.113
  0.005  -0.002   0.018   0.001   0.007  -0.011  -0.000  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.997  -0.030   0.000   0.012  -0.001   0.001   0.029  -0.001   0.016  -0.005  -0.107   0.001  -0.010  -0.016   0.006   0.088
 -0.030   1.366   0.004   0.083  -0.004   0.004   0.265   0.000   0.269  -0.321  -0.116   0.157   0.050  -0.221   0.268  -0.045
  0.000   0.004   2.005   0.000  -0.001  -0.037   0.001  -0.001  -0.027  -0.012  -0.016  -0.012  -0.016   0.022   0.018   0.012
  0.012   0.083   0.000   2.004  -0.001   0.001  -0.049  -0.001   0.003   0.007  -0.018  -0.006  -0.000  -0.004  -0.006   0.048
 -0.001  -0.004  -0.001  -0.001   2.005  -0.001  -0.002  -0.035   0.014  -0.007   0.022  -0.007  -0.013  -0.010   0.005  -0.016
  0.001   0.004  -0.037   0.001  -0.001   0.079   0.003  -0.004   0.034  -0.017   0.017   0.083   0.024  -0.023   0.242  -0.012
  0.029   0.265   0.001  -0.049  -0.002   0.003   0.099  -0.003   0.031  -0.072  -0.009   0.031   0.007  -0.027   0.074   0.178
 -0.001   0.000  -0.001  -0.001  -0.035  -0.004  -0.003   0.079  -0.063   0.065  -0.005  -0.043   0.005   0.057  -0.056  -0.008
  0.016   0.269  -0.027   0.003   0.014   0.034   0.031  -0.063   3.162  -0.231  -0.362   0.318  -0.156  -1.299   0.322   0.141
 -0.005  -0.321  -0.012   0.007  -0.007  -0.017  -0.072   0.065  -0.231   2.925   0.363  -0.053  -0.454   0.289  -1.809  -0.256
 -0.107  -0.116  -0.016  -0.018   0.022   0.017  -0.009  -0.005  -0.362   0.363   2.298  -0.626  -0.369   0.174  -0.260  -1.700
  0.001   0.157  -0.012  -0.006  -0.007   0.083   0.031  -0.043   0.318  -0.053  -0.626   2.907  -0.402  -0.419   0.282   0.408
 -0.010   0.050  -0.016  -0.000  -0.013   0.024   0.007   0.005  -0.156  -0.454  -0.369  -0.402   4.186   0.101   0.344   0.260
 -0.016  -0.221   0.022  -0.004  -0.010  -0.023  -0.027   0.057  -1.299   0.289   0.174  -0.419   0.101   1.183  -0.338  -0.017
  0.006   0.268   0.018  -0.006   0.005   0.242   0.074  -0.056   0.322  -1.809  -0.260   0.282   0.344  -0.338   2.000   0.224
  0.088  -0.045   0.012   0.048  -0.016  -0.012   0.178  -0.008   0.141  -0.256  -1.700   0.408   0.260  -0.017   0.224   2.181
 -0.003  -0.151   0.007   0.007   0.015  -0.064  -0.045   0.255  -0.455   0.277   0.416  -1.845   0.288   0.494  -0.405  -0.329
  0.010  -0.024   0.014   0.000   0.012  -0.022  -0.004  -0.008   0.097   0.354   0.270   0.302  -2.471  -0.064  -0.291  -0.196


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time    0.3942: real time    0.4014
    FORLOC:  cpu time    0.1703: real time    0.1703
    FORNL :  cpu time    5.9401: real time    5.9449
    STRESS:  cpu time   15.2217: real time   15.2345
    FORCOR:  cpu time    0.6061: real time    0.6059
    FORHAR:  cpu time    0.2267: real time    0.2266
    MIXING:  cpu time    0.1053: real time    0.1053
    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  8581.08345  8581.08345  8581.08345
  Ewald  768527.83759792837.36112************ -4032.98837 13899.44779 -1178.35007
  Hartree************************************ -1320.34872   819.08020    21.27977
  E(xc)   -7679.17550 -7680.76519 -7694.44048     1.26970    -0.19306     0.42755
  Local  ************************************  2625.31423 -2453.52500   586.24080
  n-local -2395.27218 -2420.74835 -2305.12720    97.15011    53.54034    60.13621
  augment  4236.26294  4283.52585  4210.90523   -64.06341    32.25386   -69.44381
  Kinetic 29156.63686 29135.55083 29264.01299    45.06766    43.93890    -0.97078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total    34790.0292844  59550.5062030 -12902.2307901  -2648.5988019  12394.5430323   -580.6803211
  in kB    21924.3591828  37528.1859305  -8130.8681803  -1669.1228107   7810.9279853   -365.9394427
  external PRESSURE =   17107.2256443 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      242.68
  volume of cell :     2542.37
      direct lattice vectors                 reciprocal lattice vectors
     9.396660000  0.000000000  0.000000000     0.106420792  0.000000000  0.000000000
     0.000000000  9.396660000  0.000000000     0.000000000  0.106420792  0.000000000
     0.000000000  0.000000000 28.793300000     0.000000000  0.000000000  0.034730302

  length of vectors
     9.396660000  9.396660000 28.793300000     0.106420792  0.106420792  0.034730302


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.159E+03 0.185E+03 0.788E+04   0.123E+03 -.765E+02 -.744E+04   -.141E+01 0.142E+01 0.133E+02   0.375E+02 -.108E+03 -.457E+03
   -.187E+04 -.861E+03 0.461E+04   0.180E+04 0.881E+03 -.392E+04   -.900E+02 -.385E+02 0.200E+02   0.611E+03 0.225E+03 -.706E+03
   -.192E+02 -.554E+02 -.258E+03   -.563E+01 0.506E+02 0.107E+04   0.261E+00 -.126E+01 0.114E+02   0.267E+02 0.442E+01 -.822E+03
   -.630E+01 -.215E+03 0.122E+04   0.658E+02 0.226E+03 -.252E+02   0.860E+00 -.647E+00 0.411E+01   -.599E+02 -.105E+02 -.119E+04
   -.230E+02 -.491E+02 0.261E+04   -.896E+02 0.991E+02 -.154E+04   -.559E+00 -.646E+00 -.290E+01   0.111E+03 -.493E+02 -.106E+04
   -.608E+03 -.439E+03 -.352E+04   0.622E+03 0.407E+03 0.328E+04   -.404E-01 -.265E+00 0.190E+01   -.103E+02 0.348E+02 0.235E+03
   0.247E+03 -.529E+03 0.217E+04   -.402E+04 0.837E+04 0.502E+04   0.834E+02 -.166E+03 -.128E+03   -.420E+02 -.618E+02 -.129E+04
   -.297E+03 -.152E+03 0.619E+04   0.268E+03 0.798E+02 -.604E+04   -.385E+00 -.254E+00 -.192E+00   0.300E+02 0.730E+02 -.157E+03
   -.978E+03 0.731E+03 0.434E+04   0.102E+04 -.695E+03 -.374E+04   -.201E+02 0.135E+02 -.193E+02   0.956E+02 -.129E+03 -.484E+03
   -.106E+04 -.919E+03 -.933E+04   0.882E+03 0.689E+03 0.780E+04   -.137E+02 -.133E+02 -.376E+01   0.204E+03 0.250E+03 0.155E+04
   -.938E+03 0.793E+03 -.509E+04   0.112E+04 -.967E+03 0.322E+04   -.391E+02 0.324E+02 0.304E+02   0.474E+02 -.755E+01 0.946E+03
   -.141E+03 -.546E+02 0.378E+04   0.112E+03 0.607E+02 -.293E+04   0.598E-01 -.501E-01 -.343E+01   0.277E+02 -.531E+01 -.848E+03
   -.184E+03 -.224E+03 0.763E+04   0.521E+02 0.744E+02 -.724E+04   -.910E+00 -.122E+01 0.934E+01   0.128E+03 0.147E+03 -.403E+03
   0.579E+01 -.209E+01 -.313E+04   -.166E+05 0.243E+06 0.118E+06   0.178E-02 0.666E-02 0.844E-03   0.239E+03 -.407E+03 0.474E+03
   -.294E+03 -.231E+03 -.588E+03   0.304E+03 0.230E+03 0.137E+04   0.177E+01 0.179E+00 0.117E+02   -.857E+01 0.156E+01 -.781E+03
   0.163E+03 0.305E+03 0.106E+04   -.132E+03 -.409E+03 0.178E+03   0.166E+01 0.606E+00 0.292E+01   -.348E+02 0.988E+02 -.124E+04
   -.171E+03 -.431E+02 0.249E+04   0.769E+02 0.697E+01 -.141E+04   -.643E+00 0.652E+00 -.231E+01   0.941E+02 0.361E+02 -.108E+04
   -.178E+02 0.678E+02 -.390E+04   0.727E+02 -.113E+03 0.354E+04   0.267E+01 -.824E+00 -.228E+00   -.557E+02 0.449E+02 0.363E+03
   -.140E+04 -.139E+04 -.947E+04   0.200E+04 0.209E+04 0.857E+04   -.168E+02 -.308E+02 -.228E+02   0.363E+02 0.106E+03 0.140E+04
   -.966E+02 -.201E+03 0.608E+04   0.229E+02 0.240E+02 -.594E+04   0.156E+01 0.977E+00 -.199E+01   0.703E+02 0.172E+03 -.138E+03
   -.475E+03 -.438E+03 0.500E+04   0.331E+03 0.257E+03 -.446E+04   0.229E+00 -.911E+00 -.362E+01   0.142E+03 0.181E+03 -.537E+03
   0.591E+02 0.146E+02 -.888E+04   -.699E+02 -.218E+02 0.743E+04   0.211E+01 0.983E+00 -.404E+01   0.447E+01 0.308E+01 0.148E+04
   -.862E+03 -.847E+03 -.701E+04   0.777E+03 0.661E+03 0.578E+04   -.295E+01 -.219E+01 -.773E+01   0.943E+02 0.185E+03 0.123E+04
   -.801E+01 -.147E+02 0.409E+04   -.738E+02 -.140E+03 -.313E+04   0.108E+01 0.247E+00 -.431E+01   0.783E+02 0.151E+03 -.952E+03
   -.610E+02 0.658E+02 0.736E+04   -.241E+02 -.199E+02 -.711E+04   -.900E+00 0.190E-01 0.692E+01   0.829E+02 -.438E+02 -.267E+03
   -.157E+03 0.211E+03 -.325E+04   0.174E+03 -.321E+03 0.280E+04   -.670E+01 0.121E+02 0.262E+02   -.122E+02 0.828E+02 0.343E+03
   0.263E+03 0.362E+03 -.981E+03   -.342E+03 -.365E+03 0.181E+04   0.105E+01 0.157E+01 0.981E+01   0.729E+02 -.299E+01 -.831E+03
   0.483E+03 -.310E+03 0.262E+04   -.785E+03 0.651E+03 -.341E+04   0.617E+02 -.491E+02 0.414E+03   0.875E+01 -.976E+02 -.124E+04
   0.172E+03 0.104E+03 0.271E+04   -.296E+03 -.116E+03 -.160E+04   -.127E+00 0.512E+00 -.205E+01   0.122E+03 0.106E+02 -.111E+04
   -.696E+02 0.259E+03 -.371E+04   0.426E+02 -.173E+03 0.350E+04   0.170E+00 0.831E+00 0.165E+01   0.218E+02 -.831E+02 0.209E+03
   -.631E+03 -.954E+03 -.448E+04   0.595E+03 0.106E+04 0.393E+04   -.133E+02 -.129E+02 0.106E+01   0.807E+02 -.428E+02 0.555E+03
   -.157E+03 0.332E+03 0.611E+04   0.104E+03 -.860E+02 -.597E+04   -.297E+00 0.110E+01 -.238E+00   0.513E+02 -.243E+03 -.141E+03
   -.160E+03 0.969E+02 0.513E+04   0.423E+02 -.388E+02 -.452E+04   0.117E+00 -.662E+00 -.303E+01   0.116E+03 -.568E+02 -.603E+03
   -.405E+03 0.594E+03 -.956E+04   0.171E+03 -.350E+03 0.805E+04   0.802E+00 0.103E+01 -.388E+01   0.225E+03 -.241E+03 0.153E+04
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 -----------------------------------------------------------------------------------------------
   -.185E+03 0.150E+03 0.116E+05   -.637E-11 -.182E-10 0.136E-10   0.447E+02 -.255E+02 0.566E+03   0.178E+03 -.802E+02 -.122E+05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.77856      0.78749      5.77684        -0.482813      1.794009     -5.854201
      4.63316      7.07724      2.05974       449.268550    206.228611      4.065054
      0.77856      0.78749     15.17360         1.720486     -2.030722     -2.483930
      2.34467      2.35360     13.60749         0.121682     -0.282550      3.603116
      0.77856      0.78749     12.04138        -2.198851     -0.359329      2.340715
      2.34467      2.35360     16.73971         3.266358      1.617833     -0.292605
      3.73306      7.41432     12.31620     -3728.738880   7611.531603   5775.469678
      2.34467      2.35360      7.34304         0.064361     -0.334158     -8.554053
      0.77856      0.78749      8.90917       120.593508    -80.172556     95.717665
      2.34467      2.35360     19.87193         9.872233      5.953682     13.877497
      0.77856      0.78749     18.30582       187.022261   -149.792372   -887.841985
      2.34467      2.35360     10.47528        -0.802583      0.349993      4.464481
      0.77856      3.91971      5.77684        -4.661564     -4.162576     -6.434405
      5.77476      5.18864     25.46813    -16324.684845 242687.756720 115510.549670
      0.77856      3.91971     15.17360         2.555477      0.629364      9.511408
      2.34467      5.48582     13.60749        -2.923648     -5.399772      7.204767
      0.77856      3.91971     12.04138        -1.208705      0.254999      3.169004
      2.34467      5.48582     16.73971         1.565441     -1.691947     -2.641591
      1.03100      1.32046     19.30323       622.141097    779.864164    474.686816
      2.34467      5.48582      7.34304        -2.144606     -4.497998     -2.108792
      0.77856      3.91971      8.90917        -1.851258     -1.409933      2.356009
      2.34467      5.48582     19.87193        -4.474744     -3.529975     28.611519
      0.77856      3.91971     18.30582         5.244967     -3.514623     -3.655424
      2.34467      5.48582     10.47528        -2.784846     -4.360517      5.416459
      0.77856      7.05193      5.77684        -3.526091      1.647236     -8.218921
      0.19698      1.22698     17.08094        -2.730241    -15.521490    -79.193708
      0.77856      7.05193     15.17360        -4.716165     -4.826428     12.331939
      2.34467      8.61804     13.60749      -231.891944    193.853053  -1609.275495
      0.77856      7.05193     12.04138        -3.161056     -1.135424      2.513293
      2.34467      8.61804     16.73971        -5.402652      3.665175      0.535532
      8.33226      3.85620     17.23784        30.471760     48.745242      0.685743
      2.34467      8.61804      7.34304        -2.259213      3.838171     -6.411679
      0.77856      7.05193      8.90917        -0.990885      0.243475      3.910566
      2.34467      8.61804     19.87193        -7.769888      3.993039     18.833075
      0.77856      7.05193     18.30582        -3.414193      4.427288     -8.209724
      2.34467      8.61804     10.47528        -4.728451      4.372295      0.930179
      3.91078      0.78749      5.77684         0.786428      2.546718      1.032264
      6.83750      0.58647     26.39543       -15.492411      5.515336    -17.250731
      3.91078      0.78749     15.17360         4.777955      3.381357     13.184082
      5.47689      2.35360     13.60749         1.112571     -0.162967      3.037164
      3.91078      0.78749     12.04138         1.892578      2.994112      3.974706
      5.47689      2.35360     16.73971       -37.947876     -4.868859     -9.576315
      7.15314      2.53251     17.10422       -79.239635    -22.474543      7.396040
      5.47689      2.35360      7.34304        -0.291983     -0.940437     -7.487621
      3.91078      0.78749      8.90917         0.444575      1.539384      1.084957
      5.47689      2.35360     19.87193        -6.653512    -27.043136     11.762982
      3.91078      0.78749     18.30582        -4.653413      6.176759    -10.851892
      5.47689      2.35360     10.47528        -2.603063     -2.696388      5.880648
      3.91078      3.91971      5.77684         2.658649     -7.242017     -1.700158
      7.25160      3.98684      9.69691       624.071808    197.237629   2350.628447
      3.91078      3.91971     15.17360         1.330190      1.738806     14.770490
      5.47689      5.48582     13.60749         2.698775     -3.138844      7.388580
      3.91078      3.91971     12.04138         0.833377     -1.373801      3.867050
      5.47689      5.48582     16.73971        -0.190421      1.162142     -3.852183
      6.94327      5.12741     20.00974       132.561056     48.851279     28.151598
      5.47689      5.48582      7.34304         1.952051     -3.944008     -7.105890
      3.91078      3.91971      8.90917         0.616112     -4.337901      2.609332
      5.47689      5.48582     19.87193      -119.628664    126.434113    -11.924126
      3.91078      3.91971     18.30582         1.298569     -2.539578     -8.315894
      5.47689      5.48582     10.47528        -3.590267      0.426218     10.132537
      3.91078      7.05193      5.77684         0.295485      2.137446    -11.104026
      5.78098      5.09643     25.42423     16459.822370-242716.465303-115572.182185
      3.91078      7.05193     15.17360         9.077853     -8.340308     16.389272
      5.47689      8.61804     13.60749         5.074230      3.695709      7.793843
      3.91078      7.05193     12.04138      3732.677823  -7618.990837  -5772.013373
      5.47689      8.61804     16.73971         3.456412     -0.751868     -5.554929
      3.54376      7.95698     18.44604      -446.135975   1094.927330    159.618779
      5.47689      8.61804      7.34304         0.156898      2.616794     -7.930316
      3.91078      7.05193      8.90917        -1.500012      1.598862      2.288191
      5.47689      8.61804     19.87193         7.466209      5.658706     31.038997
      3.91078      7.05193     18.30582       449.934936  -1108.098166   -181.682598
      5.47689      8.61804     10.47528         3.450552      4.491389      4.456983
      7.04300      0.78749      5.77684        -0.846405      2.939217     -0.082719
      9.20670      1.43739      8.14939       -26.681493    -52.936949     19.896068
      7.04300      0.78749     15.17360        -2.673304     -5.397636     10.149374
      8.60911      2.35360     13.60749        -2.028044     -0.236732      1.583255
      7.04300      0.78749     12.04138        -0.669790      0.648708      2.687948
      8.60911      2.35360     16.73971        47.397778    -10.069249    -58.547383
      0.28340      0.52085     19.29779      -752.430117   -679.630907    516.019715
      8.60911      2.35360      7.34304       -90.949459    139.171108   -129.975689
      7.04300      0.78749      8.90917        -4.775931      1.021116      3.339716
      8.60911      2.35360     19.87193        -7.919420      6.796239     13.346161
      7.04300      0.78749     18.30582         3.473687     -7.136550     -3.581043
      8.60911      2.35360     10.47528         3.016199     -3.901116      9.898002
      7.04300      3.91971      5.77684         1.138289     -2.882873      4.813974
      0.80982      4.07309     26.46792       -11.835182     16.708448    -16.271157
      7.04300      3.91971     15.17360        -5.247164      4.553962      1.808002
      8.60911      5.48582     13.60749        -2.135134     -0.977929      3.356411
      7.04300      3.91971     12.04138        -1.076266     -2.167160      8.869547
      8.60911      5.48582     16.73971         4.371516     36.428561    -10.967868
      7.70152      3.23672     27.54313       -60.499443     51.110998   -108.421594
      8.60911      5.48582      7.34304         0.544453     -2.668088     -7.954658
      7.04300      3.91971      8.90917      -626.137669   -205.523466  -2362.767931
      8.60911      5.48582     19.87193        27.743134      6.464224      8.816991
      7.04300      3.91971     18.30582       -30.491758     14.795575     25.110054
      8.60911      5.48582     10.47528         5.636758      3.079587      9.178178
      7.04300      7.05193      5.77684         1.235058     -0.644467     -1.561337
      3.56748      6.58950      2.02620      -450.384945   -209.375406    -23.081545
      7.04300      7.05193     15.17360        -4.424580     -1.081928     15.286970
      8.60911      8.61804     13.60749        -1.585239      0.381692      2.314381
      7.04300      7.05193     12.04138         1.656935     -0.029732      5.346380
      8.60911      8.61804     16.73971        -6.669741     -6.146261     -1.185860
      5.88584      4.07665     20.03059       -43.640906   -153.495878     36.120176
      8.60911      8.61804      7.34304        -0.710590     -2.728389     -9.845207
      7.04300      7.05193      8.90917         1.336482      0.861850      2.962054
      8.60911      8.61804     19.87193        -6.489372     -9.597337     12.758628
      7.04300      7.05193     18.30582         2.086981     -2.699682     -8.623578
      8.60911      8.61804     10.47528        -0.035805      0.918792      5.954375
      2.46421      8.51869     14.45425       223.820197   -184.017056   1615.688832
 -----------------------------------------------------------------------------------
    total drift:                               37.914241     43.944507    -56.961310


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     18741.6376595718 eV

  energy  without entropy=    18741.6412396171  energy(sigma->0) =    18741.63885292
 


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


    POTLOK:  cpu time    0.4433: real time    0.4432


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


     LOOP+:  cpu time 6909.1591: real time 6914.0121
    4ORBIT:  cpu time    0.0000: real time    0.0000

volume of typ            1:    39.1 %

volume of typ            2:     0.5 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.137   5.944   5.230  13.312
    2        2.597   6.801   9.611  19.009
    3        2.225   6.083   6.051  14.359
    4        2.146   5.952   2.535  10.633
    5        2.161   5.935   3.123  11.220
    6        2.291   6.217   7.718  16.227
    7        2.311   5.180   6.924  14.415
    8        2.154   5.945   2.070  10.170
    9        2.326   6.306   4.594  13.226
   10        2.160   6.031   5.388  13.579
   11        3.008   7.645   8.052  18.705
   12        2.144   5.924   2.111  10.179
   13        2.123   5.920   4.917  12.959
   14        0.000   0.000   0.000   0.000
   15        2.198   6.043   5.952  14.192
   16        2.150   5.950   2.830  10.930
   17        2.161   5.949   3.003  11.113
   18        2.300   6.219   7.781  16.300
   19        2.975   7.569   7.900  18.444
   20        2.062   5.764   0.411   8.238
   21        2.173   5.916   3.130  11.218
   22        2.000   5.807   0.224   8.031
   23        2.207   6.046   5.224  13.476
   24        2.166   5.917   3.148  11.231
   25        2.132   5.903   4.583  12.619
   26        2.520   6.795   6.907  16.222
   27        2.185   6.031   5.215  13.431
   28        2.496   6.541   6.734  15.770
   29        2.159   5.931   2.634  10.723
   30        2.290   6.227   7.549  16.066
   31        2.500   6.750   6.553  15.803
   32        2.150   5.917   1.931   9.998
   33        2.132   5.860   1.455   9.447
   34        2.166   5.985   4.348  12.498
   35        2.162   6.009   4.514  12.685
   36        2.153   5.882   2.191  10.226
   37        2.185   5.959   6.830  14.975
   38        0.000   0.000   0.000   0.000
   39        2.209   6.070   6.136  14.416
   40        2.168   6.002   4.257  12.427
   41        2.166   5.946   3.143  11.256
   42        2.292   6.270   7.236  15.797
   43        2.525   6.757   6.635  15.917
   44        2.157   5.976   2.993  11.126
   45        2.138   5.894   2.028  10.059
   46        2.119   5.988   2.826  10.932
   47        2.189   6.033   5.383  13.605
   48        2.185   5.975   3.643  11.804
   49        2.179   5.922   6.511  14.612
   50        2.429   6.040   6.613  15.081
   51        2.234   6.122   7.207  15.563
   52        2.175   6.006   4.633  12.815
   53        2.172   5.960   3.385  11.517
   54        2.325   6.278   8.078  16.681
   55        2.431   6.739   6.842  16.011
   56        2.118   5.868   1.099   9.085
   57        2.140   5.884   2.094  10.118
   58        2.372   6.542   6.449  15.363
   59        2.157   5.972   3.953  12.083
   60        2.125   5.873   1.442   9.441
   61        2.102   5.852   2.126  10.080
   62        0.000   0.000   0.000   0.000
   63        2.213   6.077   5.898  14.188
   64        2.163   5.987   3.741  11.891
   65        2.297   5.149   6.884  14.330
   66        2.322   6.275   7.931  16.527
   67        2.566   6.542   6.612  15.720
   68        2.146   5.914   1.966  10.026
   69        2.137   5.827   1.524   9.487
   70        2.015   5.826   0.337   8.178
   71        2.489   6.395   6.465  15.349
   72        2.141   5.895   1.877   9.912
   73        2.157   5.945   6.183  14.286
   74        2.491   6.754   6.340  15.584
   75        2.249   6.128   7.170  15.546
   76        2.164   5.985   3.661  11.810
   77        2.198   6.009   4.602  12.809
   78        2.476   6.798   7.044  16.319
   79        2.995   7.593   7.969  18.557
   80        2.366   6.427   5.228  14.022
   81        2.143   5.901   1.945   9.989
   82        2.147   5.964   3.627  11.739
   83        2.221   6.051   5.460  13.732
   84        2.165   5.948   2.616  10.729
   85        2.243   6.023   8.033  16.298
   86        0.000   0.000   0.000   0.000
   87        2.220   6.082   6.207  14.510
   88        2.170   5.991   3.947  12.107
   89        2.193   5.998   4.125  12.316
   90        2.297   6.266   7.198  15.761
   91        1.912   0.021   0.000   1.933
   92        2.140   5.910   1.650   9.700
   93        2.419   6.060   6.704  15.183
   94        2.154   6.043   4.353  12.550
   95        2.367   6.372   6.786  15.525
   96        2.164   5.943   2.807  10.914
   97        2.178   5.926   6.238  14.342
   98        2.597   6.793   9.613  19.003
   99        2.257   6.160   7.501  15.918
  100        2.139   5.949   2.353  10.441
  101        2.174   5.957   3.316  11.446
  102        2.311   6.256   7.829  16.397
  103        2.434   6.729   7.029  16.193
  104        2.131   5.905   1.442   9.477
  105        2.123   5.836   1.181   9.140
  106        2.173   6.036   5.728  13.937
  107        2.167   5.994   4.439  12.600
  108        2.184   5.965   3.792  11.941
  109        1.252   3.194  11.378  15.824
--------------------------------------------------
tot         235.17  633.62  502.81 1371.60
 

 total amount of memory used by VASP MPI-rank0   436013. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      22860. kBytes
   fftplans  :      10400. kBytes
   grid      :      22187. kBytes
   one-center:       1695. kBytes
   wavefun   :     348871. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7081.954
                            User time (sec):     5984.913
                          System time (sec):     1097.042
                         Elapsed time (sec):     7107.968
  
                   Maximum memory used (kb):      902256.
                   Average memory used (kb):           0.
  
                          Minor page faults:       943970
                          Major page faults:            0
                 Voluntary context switches:        93362