 vasp.6.5.2 dev (build Oct 24 2025 15:29:41) gamma-only                          
 executed on             LinuxGNU date 2025.12.16  17:53:42
 running   22 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   22 cores,    1 groups
 distr:  one band on NCORE=   2 cores,   11 groups


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


 INCAR:
   SYSTEM = diamond
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.1
   EFERMI = MIDGAP
   LREAL = A
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NCORE = 2

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   115.676    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    87.132    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.429    0.32E-03    0.31E-03    0.18E-06
   1      7    10.053     2.733    0.23E-03    0.19E-03    0.20E-06
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)


 POSCAR: energy********************
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.994  0.007  0.007-  80 1.46 116 1.51 125 1.54 128 1.62
   2  0.246  0.006  0.998- 113 1.54 125 1.56  77 1.56 126 1.60
   3  0.494  0.004  0.005-  78 1.48 126 1.54 114 1.55 127 1.57
   4  0.750  0.998  0.004- 128 1.52  79 1.55 115 1.58 127 1.58
   5  0.999  0.252  0.996- 120 1.44 116 1.45 113 1.56  68 1.62
   6  0.252  0.257  0.995- 117 1.49 113 1.50 114 1.52  65 1.57
   7  0.496  0.254  0.003-  66 1.46 118 1.50 115 1.51 114 1.54
   8  0.748  0.246  0.008-  67 1.51 116 1.54 115 1.57 119 1.58
   9  0.002  0.510  0.994- 124 1.49  72 1.51 117 1.57 120 1.59
  10  0.252  0.501  1.000- 121 1.46 118 1.51  69 1.52 117 1.53
  11  0.498  0.502  0.000- 122 1.46 119 1.52 118 1.53  70 1.54
  12  0.752  0.498  0.999- 123 1.52 119 1.55 120 1.60  71 1.62
  13  0.993  0.748  0.003-  76 1.49 124 1.53 128 1.58 121 1.64
  14  0.252  0.751  0.997- 122 1.55 121 1.55  73 1.56 125 1.58
  15  0.502  0.743  0.005-  74 1.48 123 1.53 122 1.62 126 1.63
  16  0.749  0.747  0.004- 124 1.52  75 1.53 127 1.59 123 1.66
  17  0.003  0.005  0.248-  77 1.54  68 1.57  96 1.57  80 1.69
  18  0.252  1.000  0.252-  78 1.52  77 1.57  65 1.59  93 1.64
  19  0.499  0.004  0.247-  94 1.54  78 1.55  66 1.58  79 1.58
  20  0.743  1.000  0.258-  79 1.50  67 1.53  80 1.54  95 1.55
  21  0.001  0.255  0.249-  68 1.48  65 1.52  72 1.55  84 1.57
  22  0.256  0.248  0.247-  66 1.46  65 1.56  81 1.59  69 1.65
  23  0.502  0.245  0.249-  67 1.50  82 1.53  70 1.56  66 1.56
  24  0.748  0.252  0.248-  71 1.53  67 1.54  68 1.56  83 1.58
  25  0.996  0.508  0.247-  76 1.46  88 1.57  69 1.59  72 1.60
  26  0.251  0.498  0.255-  69 1.51  85 1.51  73 1.56  70 1.59
  27  0.500  0.501  0.251-  74 1.50  86 1.53  71 1.54  70 1.54
  28  0.754  0.503  0.242-  71 1.49  72 1.51  75 1.54  87 1.57
  29  0.008  0.745  0.249-  73 1.51  92 1.52  80 1.60  76 1.63
  30  0.252  0.747  0.260-  89 1.36  77 1.57  73 1.60  74 1.61
  31  0.497  0.747  0.250-  75 1.48  90 1.51  74 1.51  78 1.59
  32  0.756  0.733  0.249-  76 1.49  75 1.51  91 1.54  79 1.67
  33  1.000  0.999  0.504-  96 1.55  84 1.55  93 1.56 112 1.56
  34  0.247  0.007  0.504-  81 1.47  93 1.49 109 1.50  94 1.54
  35  0.500  0.007  0.495-  82 1.44  95 1.58 110 1.61  94 1.62
  36  0.744  0.993  0.502-  95 1.41 111 1.54  83 1.61  96 1.62
  37  0.997  0.249  0.502- 100 1.50  88 1.51  84 1.55  81 1.62
  38  0.248  0.253  0.494-  81 1.47  97 1.53  85 1.53  82 1.59
  39  0.495  0.258  0.497-  86 1.52  98 1.55  82 1.58  83 1.63
  40  0.746  0.247  0.504-  83 1.46  84 1.54  87 1.57  99 1.59
  41  0.998  0.501  0.507- 104 1.44  92 1.56  85 1.59  88 1.62
  42  0.243  0.503  0.507- 101 1.47  85 1.52  89 1.56  86 1.59
  43  0.493  0.506  0.501-  90 1.50  86 1.52 102 1.54  87 1.66
  44  0.745  0.496  0.506- 103 1.50  91 1.51  87 1.51  88 1.60
  45  0.009  0.749  0.492-  89 1.54  96 1.55  92 1.57 108 1.72
  46  0.244  0.750  0.507- 105 1.48  93 1.54  89 1.57  90 1.63
  47  0.505  0.751  0.498-  91 1.50  94 1.55  90 1.58 106 1.62
  48  0.757  0.743  0.498-  92 1.48 107 1.50  95 1.56  91 1.61
  49  0.004  0.002  0.752- 100 1.52 109 1.52 128 1.53 112 1.60
  50  0.255  0.992  0.751- 110 1.52 125 1.54 109 1.55  97 1.59
  51  0.504  0.990  0.750- 110 1.46 126 1.53 111 1.54  98 1.64
  52  0.739  0.005  0.746- 111 1.44  99 1.54 127 1.56 112 1.60
  53  0.004  0.252  0.747- 104 1.53  97 1.59 116 1.64 100 1.65
  54  0.260  0.253  0.742-  98 1.46 101 1.53  97 1.58 113 1.66
  55  0.497  0.254  0.747- 102 1.46  99 1.48  98 1.54 114 1.57
  56  0.743  0.251  0.753-  99 1.50 103 1.51 115 1.57 100 1.57
  57  1.000  0.503  0.745- 108 1.40 104 1.54 101 1.57 120 1.62
  58  0.256  0.499  0.743- 101 1.51 105 1.51 102 1.54 117 1.60
  59  0.503  0.496  0.748- 103 1.52 102 1.53 106 1.53 118 1.61
  60  0.749  0.506  0.749- 107 1.49 119 1.59 104 1.59 103 1.60
  61  1.000  0.748  0.747- 108 1.52 124 1.54 112 1.57 105 1.62
  62  0.249  0.754  0.753- 106 1.47 109 1.50 121 1.55 105 1.58
  63  0.502  0.748  0.745- 107 1.53 110 1.56 122 1.57 106 1.60
  64  0.752  0.746  0.743- 107 1.52 123 1.54 108 1.54 111 1.57
  65  0.185  0.192  0.186-  21 1.52  22 1.56   6 1.57  18 1.59
  66  0.433  0.195  0.180-  22 1.46   7 1.46  23 1.56  19 1.58
  67  0.684  0.185  0.192-  23 1.50   8 1.51  20 1.53  24 1.54
  68  0.937  0.195  0.192-  21 1.48  24 1.56  17 1.57   5 1.62
  69  0.190  0.449  0.184-  26 1.51  10 1.52  25 1.59  22 1.65
  70  0.444  0.434  0.187-  27 1.54  11 1.54  23 1.56  26 1.59
  71  0.686  0.438  0.195-  28 1.49  24 1.53  27 1.54  12 1.62
  72  0.938  0.442  0.177-  28 1.51   9 1.51  21 1.55  25 1.60
  73  0.192  0.687  0.186-  29 1.51  14 1.56  26 1.56  30 1.60
  74  0.446  0.682  0.184-  15 1.48  27 1.50  31 1.51  30 1.61
  75  0.677  0.690  0.189-  31 1.48  32 1.51  16 1.53  28 1.54
  76  0.936  0.685  0.184-  25 1.46  32 1.49  13 1.49  29 1.63
  77  0.190  0.937  0.187-  17 1.54   2 1.56  30 1.57  18 1.57
  78  0.437  0.941  0.184-   3 1.48  18 1.52  19 1.55  31 1.59
  79  0.691  0.935  0.192-  20 1.50   4 1.55  19 1.58  32 1.67
  80  0.929  0.938  0.184-   1 1.46  20 1.54  29 1.60  17 1.69
  81  0.193  0.185  0.440-  34 1.47  38 1.47  22 1.59  37 1.62
  82  0.441  0.182  0.435-  35 1.44  23 1.53  39 1.58  38 1.59
  83  0.692  0.188  0.440-  40 1.46  24 1.58  36 1.61  39 1.63
  84  0.932  0.188  0.439-  40 1.54  37 1.55  33 1.55  21 1.57
  85  0.191  0.438  0.439-  26 1.51  42 1.52  38 1.53  41 1.59
  86  0.436  0.442  0.437-  39 1.52  43 1.52  27 1.53  42 1.59
  87  0.694  0.437  0.433-  44 1.51  40 1.57  28 1.57  43 1.66
  88  0.940  0.432  0.438-  37 1.51  25 1.57  44 1.60  41 1.62
  89  0.196  0.691  0.425-  30 1.36  45 1.54  42 1.56  46 1.57
  90  0.441  0.688  0.433-  43 1.50  31 1.51  47 1.58  46 1.63
  91  0.687  0.679  0.436-  47 1.50  44 1.51  32 1.54  48 1.61
  92  0.937  0.690  0.433-  48 1.48  29 1.52  41 1.56  45 1.57
  93  0.189  0.937  0.451-  34 1.49  46 1.54  33 1.56  18 1.64
  94  0.432  0.939  0.434-  34 1.54  19 1.54  47 1.55  35 1.62
  95  0.691  0.931  0.446-  36 1.41  20 1.55  48 1.56  35 1.58
  96  0.940  0.937  0.439-  45 1.55  33 1.55  17 1.57  36 1.62
  97  0.197  0.185  0.679-  38 1.53  54 1.58  53 1.59  50 1.59
  98  0.436  0.189  0.686-  54 1.46  55 1.54  39 1.55  51 1.64
  99  0.676  0.191  0.697-  55 1.48  56 1.50  52 1.54  40 1.59
 100  0.933  0.186  0.684-  37 1.50  49 1.52  56 1.57  53 1.65
 101  0.190  0.439  0.685-  42 1.47  58 1.51  54 1.53  57 1.57
 102  0.442  0.432  0.687-  55 1.46  59 1.53  58 1.54  43 1.54
 103  0.687  0.434  0.688-  44 1.50  56 1.51  59 1.52  60 1.60
 104  0.942  0.438  0.681-  41 1.44  53 1.53  57 1.54  60 1.59
 105  0.197  0.683  0.686-  46 1.48  58 1.51  62 1.58  61 1.62
 106  0.427  0.681  0.693-  62 1.47  59 1.53  63 1.60  47 1.62
 107  0.689  0.687  0.680-  60 1.49  48 1.50  64 1.52  63 1.53
 108  0.938  0.673  0.701-  57 1.40  61 1.52  64 1.54  45 1.72
 109  0.189  0.935  0.686-  62 1.50  34 1.50  49 1.52  50 1.55
 110  0.439  0.937  0.690-  51 1.46  50 1.52  63 1.56  35 1.61
 111  0.690  0.937  0.689-  52 1.44  51 1.54  36 1.54  64 1.57
 112  0.933  0.938  0.694-  33 1.56  61 1.57  49 1.60  52 1.60
 113  0.187  0.192  0.943-   6 1.50   2 1.54   5 1.56  54 1.66
 114  0.436  0.192  0.937-   6 1.52   7 1.54   3 1.55  55 1.57
 115  0.680  0.190  0.943-   7 1.51  56 1.57   8 1.57   4 1.58
 116  0.935  0.191  0.946-   5 1.45   1 1.51   8 1.54  53 1.64
 117  0.193  0.438  0.937-   6 1.49  10 1.53   9 1.57  58 1.60
 118  0.436  0.435  0.943-   7 1.50  10 1.51  11 1.53  59 1.61
 119  0.682  0.438  0.942-  11 1.52  12 1.55   8 1.58  60 1.59
 120  0.946  0.427  0.941-   5 1.44   9 1.59  12 1.60  57 1.62
 121  0.192  0.678  0.941-  10 1.46  62 1.55  14 1.55  13 1.64
 122  0.439  0.679  0.935-  11 1.46  14 1.55  63 1.57  15 1.62
 123  0.687  0.682  0.929-  12 1.52  15 1.53  64 1.54  16 1.66
 124  0.933  0.691  0.934-   9 1.49  16 1.52  13 1.53  61 1.54
 125  0.180  0.942  0.937-   1 1.54  50 1.54   2 1.56  14 1.58
 126  0.440  0.941  0.935-  51 1.53   3 1.54   2 1.60  15 1.63
 127  0.685  0.940  0.935-  52 1.56   3 1.57   4 1.58  16 1.59
 128  0.934  0.940  0.937-   4 1.52  49 1.53  13 1.58   1 1.62

  LATTYP: Found a face centered cubic cell.
 ALAT       =    14.2679440000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   7.1339720000,   7.1339720000)
 A2 = (   7.1339720000,   0.0000000000,   7.1339720000)
 A3 = (   7.1339720000,   7.1339720000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic 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 :     726.1464

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  7.133972000  7.133972000    -0.070087183  0.070087183  0.070087183
     7.133972000  0.000000000  7.133972000     0.070087183 -0.070087183  0.070087183
     7.133972000  7.133972000  0.000000000     0.070087183  0.070087183 -0.070087183

  length of vectors
    10.088959956 10.088959956 10.088959956     0.121394562  0.121394562  0.121394562

  position of ions in fractional coordinates (direct lattice)
     0.993946658  0.006816707  0.007344799
     0.245559637  0.005577420  0.997521263
     0.494115177  0.004462616  0.004818685
     0.750392501  0.998319878  0.003506237
     0.998674377  0.252372004  0.996249927
     0.251871195  0.257192338  0.994654133
     0.496255285  0.253713095  0.002688803
     0.748052880  0.246134636  0.008456124
     0.002369092  0.510398261  0.993509696
     0.252487133  0.501143137  0.999607490
     0.497937243  0.501850397  0.000115078
     0.751708763  0.498339730  0.999222359
     0.993109527  0.748178203  0.002841424
     0.251663989  0.750591990  0.997150863
     0.501762940  0.743086249  0.004658647
     0.749469033  0.746849656  0.003565424
     0.002917531  0.005019259  0.247942635
     0.251792950  0.999785277  0.252436702
     0.498686386  0.003530621  0.247051674
     0.742928666  0.999620918  0.257657862
     0.000775147  0.254946790  0.249001737
     0.255875139  0.248486742  0.247488926
     0.502341446  0.244983718  0.249118542
     0.748226677  0.251815210  0.248146003
     0.996285505  0.507703013  0.247065084
     0.251442653  0.498185217  0.255488227
     0.499544991  0.500722810  0.251154631
     0.753979241  0.503114583  0.242397887
     0.008086292  0.744982880  0.249010475
     0.251552169  0.747076665  0.260427102
     0.497471606  0.747407523  0.250273662
     0.755711966  0.732924217  0.249031918
     0.999913704  0.999134809  0.504249983
     0.246549531  0.006790327  0.503870967
     0.500392713  0.007072454  0.494806681
     0.744171641  0.993246010  0.501966264
     0.997053104  0.248942724  0.501897217
     0.248418455  0.253345999  0.494487503
     0.494925584  0.257915256  0.497285278
     0.745883155  0.247301640  0.503875859
     0.998314348  0.500786754  0.506728968
     0.242832394  0.503122286  0.506794361
     0.492996166  0.506116435  0.500673935
     0.745159241  0.496194802  0.506373176
     0.008980798  0.749035338  0.492325919
     0.244134597  0.749823784  0.507042946
     0.505011812  0.750665398  0.497964725
     0.756754141  0.742961056  0.498342148
     0.004444999  0.002349973  0.752254460
     0.255322645  0.991956073  0.751217674
     0.503739912  0.989910578  0.749549058
     0.739136336  0.005102831  0.745853849
     0.004058884  0.251818446  0.746948620
     0.259504739  0.252923768  0.741625340
     0.496953994  0.253997514  0.746941631
     0.743115287  0.250878060  0.752592103
     0.999536803  0.503250462  0.744670699
     0.255720935  0.499208821  0.742631129
     0.502761070  0.495855195  0.747749420
     0.748965362  0.506213699  0.748631711
     0.999514361  0.748297726  0.747082286
     0.249389325  0.753639039  0.753458878
     0.502430522  0.748341329  0.744649995
     0.751892309  0.746099008  0.742946662
     0.185032565  0.192238278  0.185748487
     0.432640667  0.194873438  0.180340664
     0.684240287  0.185407860  0.192161477
     0.937249734  0.195338238  0.192415718
     0.189659123  0.448926119  0.183651893
     0.444026922  0.433744145  0.187141082
     0.685993416  0.437596256  0.195418697
     0.937605795  0.442372895  0.177038793
     0.191546999  0.687328144  0.186141153
     0.446417979  0.682368562  0.183679017
     0.676874875  0.689674591  0.189473230
     0.935609504  0.684817761  0.183840517
     0.189718806  0.936872833  0.186750719
     0.436641405  0.940871155  0.184045927
     0.690800457  0.935251096  0.191736616
     0.929214358  0.938074649  0.183701124
     0.193271806  0.184773992  0.439970547
     0.441308416  0.182447815  0.434684985
     0.692470293  0.187592268  0.439690266
     0.932367799  0.187725977  0.439267425
     0.190884958  0.438408883  0.439251853
     0.435911346  0.442184094  0.437417602
     0.694124204  0.437046275  0.433220829
     0.939750664  0.432157963  0.437702820
     0.195638188  0.691219612  0.424965387
     0.441430893  0.687626551  0.433093098
     0.686988397  0.679323911  0.436104407
     0.936550639  0.690353062  0.433191075
     0.188924218  0.936561616  0.451346316
     0.432324147  0.938799490  0.434125424
     0.691246184  0.931489500  0.445892490
     0.939861362  0.936570028  0.438929534
     0.196981977  0.185277743  0.679494278
     0.436264948  0.189309588  0.685810081
     0.676368021  0.191210246  0.696554234
     0.933383038  0.185730470  0.683598050
     0.190263812  0.438956958  0.684738160
     0.442107529  0.431724940  0.687230721
     0.686798538  0.434460356  0.688448530
     0.941952103  0.437526348  0.681467525
     0.196671455  0.682934499  0.685809309
     0.427102282  0.680997867  0.693171280
     0.688726187  0.686774920  0.680377661
     0.937587421  0.673094387  0.700602357
     0.189030284  0.935114806  0.685792483
     0.439092839  0.937122883  0.689929027
     0.689787993  0.936801855  0.688758826
     0.932999569  0.938182221  0.693823883
     0.187212971  0.191638780  0.942528175
     0.436344669  0.192161751  0.937272777
     0.679516232  0.189723924  0.942990404
     0.934719492  0.190620177  0.945616589
     0.192506061  0.437902895  0.936966403
     0.436068193  0.435437820  0.943352332
     0.682025473  0.437706863  0.941634000
     0.945635200  0.427283047  0.941119769
     0.191589035  0.678001656  0.941467687
     0.438943622  0.679486078  0.934716745
     0.686530844  0.682148682  0.929260911
     0.933245572  0.690940237  0.933764168
     0.180041073  0.942235980  0.937296315
     0.440259746  0.941328250  0.934724203
     0.684554373  0.940203965  0.935267899
     0.934390381  0.940293396  0.937182583

  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
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128

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



 KPOINTS: auto k-points                           

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.070087183  0.070087183  0.070087183     1.000000000  0.000000000 -0.000000000
     0.070087183 -0.070087183  0.070087183     0.000000000  1.000000000  0.000000000
     0.070087183  0.070087183 -0.070087183    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.121394562  0.121394562  0.121394562

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    330
   number of dos      NEDOS =    301   number of ions     NIONS =    128
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 125000
   max r-space proj   IRMAX =   1638   max aug-charges    IRDMAX=   2231
   dimension x,y,z NGX =    50 NGY =   50 NGZ =   50
   dimension x,y,z NGXF=   100 NGYF=  100 NGZF=  100
   support grid    NGXF=   100 NGYF=  100 NGZF=  100
   ions per type =             128
   NGX,Y,Z   is equivalent  to a cutoff of   8.24,  8.24,  8.24 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.48, 16.48, 16.48 a.u.

 SYSTEM =  diamond                                 
 POSCAR =  energy********************              

 Startparameter for this run:
   NWRITE =      2    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
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  16.45 16.45 16.45*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-02   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=  -0.233E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     512.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = MIDGAP      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.76E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.67        38.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.457102  2.753524 28.887176  2.123148
  Thomas-Fermi vector in A             =   2.573943

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write charge density (CHGCAR/vaspwave.h5)
   LTAU         =      F    write kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate

 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential

Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used


 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter

 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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           74
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :      726.15
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  7.133972000  7.133972000    -0.070087183  0.070087183  0.070087183
     7.133972000  0.000000000  7.133972000     0.070087183 -0.070087183  0.070087183
     7.133972000  7.133972000  0.000000000     0.070087183  0.070087183 -0.070087183

  length of vectors
    10.088959956 10.088959956 10.088959956     0.121394562  0.121394562  0.121394562



 k-points in units of 2pi/SCALE and weight: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.99394666  0.00681671  0.00734480
   0.24555964  0.00557742  0.99752126
   0.49411518  0.00446262  0.00481868
   0.75039250  0.99831988  0.00350624
   0.99867438  0.25237200  0.99624993
   0.25187120  0.25719234  0.99465413
   0.49625528  0.25371310  0.00268880
   0.74805288  0.24613464  0.00845612
   0.00236909  0.51039826  0.99350970
   0.25248713  0.50114314  0.99960749
   0.49793724  0.50185040  0.00011508
   0.75170876  0.49833973  0.99922236
   0.99310953  0.74817820  0.00284142
   0.25166399  0.75059199  0.99715086
   0.50176294  0.74308625  0.00465865
   0.74946903  0.74684966  0.00356542
   0.00291753  0.00501926  0.24794263
   0.25179295  0.99978528  0.25243670
   0.49868639  0.00353062  0.24705167
   0.74292867  0.99962092  0.25765786
   0.00077515  0.25494679  0.24900174
   0.25587514  0.24848674  0.24748893
   0.50234145  0.24498372  0.24911854
   0.74822668  0.25181521  0.24814600
   0.99628551  0.50770301  0.24706508
   0.25144265  0.49818522  0.25548823
   0.49954499  0.50072281  0.25115463
   0.75397924  0.50311458  0.24239789
   0.00808629  0.74498288  0.24901048
   0.25155217  0.74707667  0.26042710
   0.49747161  0.74740752  0.25027366
   0.75571197  0.73292422  0.24903192
   0.99991370  0.99913481  0.50424998
   0.24654953  0.00679033  0.50387097
   0.50039271  0.00707245  0.49480668
   0.74417164  0.99324601  0.50196626
   0.99705310  0.24894272  0.50189722
   0.24841846  0.25334600  0.49448750
   0.49492558  0.25791526  0.49728528
   0.74588316  0.24730164  0.50387586
   0.99831435  0.50078675  0.50672897
   0.24283239  0.50312229  0.50679436
   0.49299617  0.50611643  0.50067393
   0.74515924  0.49619480  0.50637318
   0.00898080  0.74903534  0.49232592
   0.24413460  0.74982378  0.50704295
   0.50501181  0.75066540  0.49796473
   0.75675414  0.74296106  0.49834215
   0.00444500  0.00234997  0.75225446
   0.25532264  0.99195607  0.75121767
   0.50373991  0.98991058  0.74954906
   0.73913634  0.00510283  0.74585385
   0.00405888  0.25181845  0.74694862
   0.25950474  0.25292377  0.74162534
   0.49695399  0.25399751  0.74694163
   0.74311529  0.25087806  0.75259210
   0.99953680  0.50325046  0.74467070
   0.25572093  0.49920882  0.74263113
   0.50276107  0.49585520  0.74774942
   0.74896536  0.50621370  0.74863171
   0.99951436  0.74829773  0.74708229
   0.24938932  0.75363904  0.75345888
   0.50243052  0.74834133  0.74464999
   0.75189231  0.74609901  0.74294666
   0.18503257  0.19223828  0.18574849
   0.43264067  0.19487344  0.18034066
   0.68424029  0.18540786  0.19216148
   0.93724973  0.19533824  0.19241572
   0.18965912  0.44892612  0.18365189
   0.44402692  0.43374415  0.18714108
   0.68599342  0.43759626  0.19541870
   0.93760579  0.44237290  0.17703879
   0.19154700  0.68732814  0.18614115
   0.44641798  0.68236856  0.18367902
   0.67687488  0.68967459  0.18947323
   0.93560950  0.68481776  0.18384052
   0.18971881  0.93687283  0.18675072
   0.43664141  0.94087116  0.18404593
   0.69080046  0.93525110  0.19173662
   0.92921436  0.93807465  0.18370112
   0.19327181  0.18477399  0.43997055
   0.44130842  0.18244782  0.43468499
   0.69247029  0.18759227  0.43969027
   0.93236780  0.18772598  0.43926742
   0.19088496  0.43840888  0.43925185
   0.43591135  0.44218409  0.43741760
   0.69412420  0.43704628  0.43322083
   0.93975066  0.43215796  0.43770282
   0.19563819  0.69121961  0.42496539
   0.44143089  0.68762655  0.43309310
   0.68698840  0.67932391  0.43610441
   0.93655064  0.69035306  0.43319107
   0.18892422  0.93656162  0.45134632
   0.43232415  0.93879949  0.43412542
   0.69124618  0.93148950  0.44589249
   0.93986136  0.93657003  0.43892953
   0.19698198  0.18527774  0.67949428
   0.43626495  0.18930959  0.68581008
   0.67636802  0.19121025  0.69655423
   0.93338304  0.18573047  0.68359805
   0.19026381  0.43895696  0.68473816
   0.44210753  0.43172494  0.68723072
   0.68679854  0.43446036  0.68844853
   0.94195210  0.43752635  0.68146753
   0.19667146  0.68293450  0.68580931
   0.42710228  0.68099787  0.69317128
   0.68872619  0.68677492  0.68037766
   0.93758742  0.67309439  0.70060236
   0.18903028  0.93511481  0.68579248
   0.43909284  0.93712288  0.68992903
   0.68978799  0.93680186  0.68875883
   0.93299957  0.93818222  0.69382388
   0.18721297  0.19163878  0.94252817
   0.43634467  0.19216175  0.93727278
   0.67951623  0.18972392  0.94299040
   0.93471949  0.19062018  0.94561659
   0.19250606  0.43790289  0.93696640
   0.43606819  0.43543782  0.94335233
   0.68202547  0.43770686  0.94163400
   0.94563520  0.42728305  0.94111977
   0.19158904  0.67800166  0.94146769
   0.43894362  0.67948608  0.93471675
   0.68653084  0.68214868  0.92926091
   0.93324557  0.69094024  0.93376417
   0.18004107  0.94223598  0.93729632
   0.44025975  0.94132825  0.93472420
   0.68455437  0.94020397  0.93526790
   0.93439038  0.94029340  0.93718258

 position of ions in cartesian coordinates  (Angst):
   0.10102779  7.14318522  7.13941783
   7.15607791  8.86810433  1.79160473
   0.06621254  3.55938020  3.55684001
   7.14699945  5.37829249 12.47526515
   8.90763390 14.23173413  8.92492985
   8.93063767  8.89267679  3.63164499
   1.82916396  3.55945315  5.35025342
   1.81624335  5.39691405  7.09250590
  10.72883725  7.10457138  3.65806794
  10.70631295  8.93240798  5.37637724
   3.58100764  3.55309131  7.13245703
  10.68356601 12.49109360  8.91781095
   5.35775299  7.10508620 12.42229791
  12.46834858  8.90901019  7.15006609
   5.33439116  3.61279742  8.88071926
   5.35344017  5.37212673 10.67469563
   1.80462307  1.78962940  0.05662084
   8.93331654  3.59716022  8.92872402
   1.78764708  5.32007444  3.58280207
   8.96939161  7.13815627 12.43129994
   3.59515468  1.78190130  1.82431314
   3.53827653  3.59098515  3.59810354
   3.52491169  5.36089451  5.33139680
   3.56670930  7.10809480  7.13427082
   5.38449447  8.87002829 10.72941198
   5.37668525  3.61643070  5.34782423
   5.36387261  5.35547009  7.13588248
   5.31846509  7.10812653  8.96807214
   7.09112076  1.83412114  5.37237439
   7.18750367  3.65244579  7.12419015
   7.11742964  5.33439380  8.88093285
   7.00524757  7.16781474 10.61988885
  10.72510501 10.73066163 14.26115612
   3.64304337  5.35347883  1.80731945
   3.58039170  7.09972461  3.62024229
  10.66680249  8.88991292 12.39468888
   5.35647112 10.69346962  8.88889935
   5.33502327  5.29987031  3.57957357
   5.38757946  7.07840450  5.37074547
   5.35887924  8.91574581  7.08535252
   7.18758895 10.73693688 10.69454528
   7.20471708  5.34781628  5.32161980
   7.18241431  7.08881468  7.12764132
   7.15229188  8.92839722  8.85578499
   8.85583645  3.57630808  5.40766589
   8.96645206  5.35887956  7.09087126
   8.90769234  7.15520653  8.95796606
   8.85542230  8.95382179 10.69892622
   5.38332690  5.39827275  0.04847514
  12.43575270  7.18063045  8.89805144
  12.40925634  8.94092842 10.65566077
   5.35730392 10.59387840  5.30938138
   7.12517628  5.35766651  1.82542171
   7.09508549  7.14203396  3.65565062
   7.14067183  8.87391656  5.35726703
   7.15872805 10.67033463  7.09112071
   8.90263462 12.44312748 10.72084227
   8.85925143  7.12221567  5.38564774
   8.87184050  8.92110682  7.12410047
   8.95203202 10.68381559  8.95441228
  10.66799913 12.46017158 12.46884249
  10.75159434  7.15429099  7.15557626
  10.65095830  8.89663749  8.92297137
  10.62281012 10.66413936 10.68662811
   2.69654700  2.64514164  2.69143963
   2.67676690  4.37299165  4.47666806
   2.69356908  6.25222564  6.20404553
   2.76622586  8.05900171  8.07985088
   4.51279382  2.66319033  4.55564923
   4.42937783  4.50273486  6.26199422
   4.51591096  6.28796934  8.01565726
   4.41886564  7.95184328  9.84472934
   6.23130551  2.69441670  6.26987066
   6.17835918  4.49509433  8.05273158
   6.27181594  6.18050313  9.74892563
   6.19698383  7.98612510 11.56008274
   8.01589896  2.68572305  8.03707320
   8.02512697  4.42796605  9.82713604
   8.03989878  6.29599477 11.60020625
   8.00271695  7.93950789 13.32118749
   4.45691005  4.51753322  2.69696813
   4.40260812  6.24931240  4.44985949
   4.47501604  8.07680173  6.27834167
   4.47295338  9.78520728  7.99071764
   6.26120712  4.49537837  4.48936465
   6.27505387  6.23030426  6.26430828
   6.20846115  8.04244790  8.06973853
   6.20556247  9.82671459  9.78715773
   7.96283253  4.42736853  6.32681871
   7.99518259  6.23882966  8.05466419
   7.95743439  8.01211262  9.74723375
   8.01533241  9.77169903 11.60628545
   9.90129632  4.56767206  8.02918443
   9.79440789  6.18122698  9.78155764
   9.82620455  8.11231546 11.57655093
   9.81277536  9.83625565 13.38640900
   6.16925939  6.25275706  2.72703014
   6.24307921  8.00485183  4.46283122
   6.33328694  9.79438893  6.18927907
   6.20176532 11.53549780  7.98372443
   8.01640951  6.24223957  4.48884336
   7.98259836  8.05666745  6.23389637
   8.01080055  9.81097408  7.99902956
   7.98287096 11.58143017  9.84116064
   9.76458000  6.29559306  6.27508425
   9.80328422  7.99200023  7.90515544
   9.75322823  9.76714852  9.81278638
   9.79991411 11.68680000 11.49055892
  11.56350721  6.24096112  8.01961959
  11.60734277  8.05441039  9.81788443
  11.59670439  9.83451441 11.60404643
  11.64268585 11.60571295 13.34895850
   8.09111530  8.05954170  2.70271779
   8.05735430  9.79934840  4.48374720
   8.08075230 11.57491691  6.20113493
   8.10588127 13.41426495  8.02814169
   9.80827907  8.05762493  4.49731984
   9.83625034  9.84074741  6.21729949
   9.84017909 11.58314122  7.98813913
   9.76214737 13.46005712  9.79436033
  11.55324894  8.08319493  6.20363564
  11.51567775  9.79965460  7.97884617
  11.49575092 11.52701314  9.76412142
  11.59059573 13.31919521 11.58689608
  13.40853077  7.97105364  8.00629307
  13.38370567  9.80909699  9.85621008
  13.37956377 11.55576673 11.59098049
  13.39386107 13.35174912 13.37394157



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


 use parallel FFT for orbitals z direction half grid
 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    6662

 maximum and minimum number of plane-waves per node :      3334     3328

 maximum number of plane-waves:      6662
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -13   IYMIN=  -13   IZMIN=    0


 real space projection operators:
  total allocation   :      12329.88 KBytes
  max/ min on nodes  :       6165.19       6164.69


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


 total amount of memory used by VASP MPI-rank0    47388. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :       7575. kBytes
   fftplans                                :       3034. kBytes
   grid                                    :       4952. kBytes
   one-center                              :         98. kBytes
   wavefun                                 :       1729. kBytes

     INWAV:  cpu time      0.0000: real time      0.0006
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     512.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          789
 Maximum index for augmentation-charges          177 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.197
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0501: real time      0.0503


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




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


    POTLOK:  cpu time      0.0349: real time      0.0361
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.1073: real time      1.1192
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1525: real time      1.1656

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.3285487E+04  (-0.2686880E+05)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1156.24220684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.45966871
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =        -0.10873920
  eigenvalues    EBANDS =      4292.76865509
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3285.48678941 eV

  energy without entropy =     3285.59552860  energy(sigma->0) =     3285.54115900


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




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


     EDDAV:  cpu time      1.3446: real time      1.3524
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3449: real time      1.3532

 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.4161622E+04  (-0.3918417E+04)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1156.24220684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.45966871
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       131.03755791
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -876.13556857 eV

  energy without entropy =     -876.13556857  energy(sigma->0) =     -876.13556857


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




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


     EDDAV:  cpu time      1.2639: real time      1.2715
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2640: real time      1.2713

 eigenvalue-minimisations  :   803
 total energy-change (2. order) :-0.3025473E+03  (-0.2988798E+03)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1156.24220684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.45966871
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -171.50972151
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1178.68284799 eV

  energy without entropy =    -1178.68284799  energy(sigma->0) =    -1178.68284799


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




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


     EDDAV:  cpu time      1.2621: real time      1.2700
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2623: real time      1.2703

 eigenvalue-minimisations  :   803
 total energy-change (2. order) :-0.7337201E+01  (-0.7294345E+01)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1156.24220684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.45966871
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -178.84692213
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1186.02004862 eV

  energy without entropy =    -1186.02004862  energy(sigma->0) =    -1186.02004862


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




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


     EDDAV:  cpu time      1.2475: real time      1.2548
       DOS:  cpu time      0.0002: real time      0.0004
    CHARGE:  cpu time      0.0298: real time      0.0299
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2792: real time      1.2868

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2069303E+00  (-0.2062976E+00)
 number of electron     511.9999995 magnetization 
 augmentation part       12.9056918 magnetization 

 Broyden mixing:
  rms(total) = 0.45689E+01    rms(broyden)= 0.45685E+01
  rms(prec ) = 0.58304E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1156.24220684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.45966871
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -179.05385244
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1186.22697892 eV

  energy without entropy =    -1186.22697892  energy(sigma->0) =    -1186.22697892


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




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


    POTLOK:  cpu time      0.0345: real time      0.0349
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.1809: real time      1.1876
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0295: real time      0.0296
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2566: real time      1.2642

 eigenvalue-minimisations  :   737
 total energy-change (2. order) : 0.3219770E+02  (-0.2322454E+01)
 number of electron     511.9999996 magnetization 
 augmentation part       12.6157764 magnetization 

 Broyden mixing:
  rms(total) = 0.27398E+01    rms(broyden)= 0.27397E+01
  rms(prec ) = 0.33645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3430
  2.3430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1406.29880175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1776.68297558
  PAW double counting   =     24621.86940694   -24702.05856947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        88.28235309
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1154.02928045 eV

  energy without entropy =    -1154.02928045  energy(sigma->0) =    -1154.02928045


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




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


    POTLOK:  cpu time      0.0343: real time      0.0346
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.2234: real time      1.2302
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0294: real time      0.0295
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2989: real time      1.3065

 eigenvalue-minimisations  :   770
 total energy-change (2. order) : 0.1072587E+02  (-0.2900975E+01)
 number of electron     511.9999996 magnetization 
 augmentation part       12.3046221 magnetization 

 Broyden mixing:
  rms(total) = 0.61803E+00    rms(broyden)= 0.61790E+00
  rms(prec ) = 0.65155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2768
  1.9698  2.5838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1740.88439220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.30460386
  PAW double counting   =     45753.74076992   -45841.13752819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       410.17977750
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.30341395 eV

  energy without entropy =    -1143.30341395  energy(sigma->0) =    -1143.30341395


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




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


    POTLOK:  cpu time      0.0342: real time      0.0345
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.2358: real time      1.2427
       DOS:  cpu time      0.0003: real time      0.0007
    CHARGE:  cpu time      0.0293: real time      0.0295
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3113: real time      1.3191

 eigenvalue-minimisations  :   781
 total energy-change (2. order) :-0.6703768E-01  (-0.1034404E+00)
 number of electron     511.9999996 magnetization 
 augmentation part       12.3264196 magnetization 

 Broyden mixing:
  rms(total) = 0.87563E-01    rms(broyden)= 0.87504E-01
  rms(prec ) = 0.10473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9610
  1.3764  2.4789  2.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1734.41079376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.12867748
  PAW double counting   =     50667.09897555   -50752.51786887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       401.83720281
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37045163 eV

  energy without entropy =    -1143.37045163  energy(sigma->0) =    -1143.37045163


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




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


    POTLOK:  cpu time      0.0342: real time      0.0346
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.2927: real time      1.3050
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0293: real time      0.0295
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3682: real time      1.3814

 eigenvalue-minimisations  :   803
 total energy-change (2. order) :-0.1634079E-02  (-0.8449036E-02)
 number of electron     511.9999996 magnetization 
 augmentation part       12.3262003 magnetization 

 Broyden mixing:
  rms(total) = 0.23057E-01    rms(broyden)= 0.23049E-01
  rms(prec ) = 0.28189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7742
  2.5449  1.0662  2.0777  1.4080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1732.39474459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.94046652
  PAW double counting   =     50861.17947945   -50946.39904571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       399.80840347
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37208571 eV

  energy without entropy =    -1143.37208571  energy(sigma->0) =    -1143.37208571


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




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


    POTLOK:  cpu time      0.0342: real time      0.0345
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.2491: real time      1.2561
       DOS:  cpu time      0.0003: real time      0.0007
    CHARGE:  cpu time      0.0293: real time      0.0294
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3245: real time      1.3324

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1453086E-02  (-0.7871708E-03)
 number of electron     511.9999996 magnetization 
 augmentation part       12.3248155 magnetization 

 Broyden mixing:
  rms(total) = 0.10939E-01    rms(broyden)= 0.10935E-01
  rms(prec ) = 0.13334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6544
  2.4955  2.0976  1.0714  1.3037  1.3037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1732.88349132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.98788102
  PAW double counting   =     50963.18071137   -51048.35768644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       400.20569141
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37353879 eV

  energy without entropy =    -1143.37353879  energy(sigma->0) =    -1143.37353879


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




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


    POTLOK:  cpu time      0.0342: real time      0.0346
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.2773: real time      1.2927
       DOS:  cpu time      0.0003: real time      0.0007
    CHARGE:  cpu time      0.0297: real time      0.0305
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3532: real time      1.3703

 eigenvalue-minimisations  :   803
 total energy-change (2. order) :-0.2224995E-03  (-0.1037048E-03)
 number of electron     511.9999996 magnetization 
 augmentation part       12.3242704 magnetization 

 Broyden mixing:
  rms(total) = 0.60419E-02    rms(broyden)= 0.60412E-02
  rms(prec ) = 0.72846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7308
  2.5025  2.5025  2.0241  0.9804  1.1876  1.1876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1732.99481946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.99922279
  PAW double counting   =     50928.83915724   -51014.01628033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       400.30560331
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37376129 eV

  energy without entropy =    -1143.37376129  energy(sigma->0) =    -1143.37376129


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




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


    POTLOK:  cpu time      0.0341: real time      0.0352
    SETDIJ:  cpu time      0.0094: real time      0.0096
     EDDAV:  cpu time      0.9070: real time      0.9191
       DOS:  cpu time      0.0003: real time      0.0007
    CHARGE:  cpu time      0.0294: real time      0.0295
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      0.9825: real time      0.9965

 eigenvalue-minimisations  :   517
 total energy-change (2. order) :-0.2157850E-03  (-0.2320368E-04)
 number of electron     511.9999996 magnetization 
 augmentation part       12.3242293 magnetization 

 Broyden mixing:
  rms(total) = 0.13845E-02    rms(broyden)= 0.13843E-02
  rms(prec ) = 0.18028E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6877
  2.7419  2.4481  2.0158  1.3307  0.9693  1.1540  1.1540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1733.35669261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.03127435
  PAW double counting   =     50907.55809234   -50992.73261166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       400.63260534
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37397708 eV

  energy without entropy =    -1143.37397708  energy(sigma->0) =    -1143.37397708


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




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


    POTLOK:  cpu time      0.0341: real time      0.0344
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      0.8426: real time      0.8473
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.8866: real time      0.8918

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.1191926E-04  (-0.3350036E-05)
 number of electron     511.9999996 magnetization 
 augmentation part       12.3242293 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22218.26295418
  -Hartree energ DENC   =     -1733.43963284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.04004775
  PAW double counting   =     50914.02902218   -50999.19999158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       400.70321034
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.37398900 eV

  energy without entropy =    -1143.37398900  energy(sigma->0) =    -1143.37398900


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3657       2 -45.3318       3 -45.3619       4 -45.3579       5 -45.2971
       6 -45.4280       7 -45.4432       8 -45.4195       9 -45.3810      10 -45.4560
      11 -45.4225      12 -45.1749      13 -45.4141      14 -45.4567      15 -45.3169
      16 -45.3008      17 -45.1380      18 -45.2935      19 -45.3529      20 -45.4123
      21 -45.3920      22 -45.3710      23 -45.4066      24 -45.3371      25 -45.2873
      26 -45.3795      27 -45.3280      28 -45.3506      29 -45.4328      30 -45.3886
      31 -45.4338      32 -45.4534      33 -45.1944      34 -45.5325      35 -45.4136
      36 -45.3498      37 -45.3552      38 -45.4046      39 -45.2822      40 -45.3309
      41 -45.2980      42 -45.3616      43 -45.3115      44 -45.2921      45 -45.2149
      46 -45.3839      47 -45.4544      48 -45.4353      49 -45.4958      50 -45.4276
      51 -45.4404      52 -45.4823      53 -45.4173      54 -45.3549      55 -45.4169
      56 -45.5334      57 -45.2958      58 -45.4178      59 -45.4892      60 -45.4178
      61 -45.4008      62 -45.5767      63 -45.4113      64 -45.4472      65 -45.3615
      66 -45.4282      67 -45.4712      68 -45.2461      69 -45.3720      70 -45.4087
      71 -45.2331      72 -45.3389      73 -45.3825      74 -45.3667      75 -45.4123
      76 -45.3431      77 -45.2793      78 -45.3381      79 -45.3837      80 -45.3153
      81 -45.4999      82 -45.3985      83 -45.2746      84 -45.3010      85 -45.4122
      86 -45.2789      87 -45.2560      88 -45.3189      89 -45.4587      90 -45.2999
      91 -45.4462      92 -45.3518      93 -45.3884      94 -45.4731      95 -45.4349
      96 -45.1496      97 -45.3665      98 -45.3512      99 -45.4589     100 -45.4747
     101 -45.4232     102 -45.4122     103 -45.4290     104 -45.3617     105 -45.4455
     106 -45.5203     107 -45.4490     108 -45.4196     109 -45.5954     110 -45.4407
     111 -45.4403     112 -45.3560     113 -45.3751     114 -45.4583     115 -45.4177
     116 -45.4774     117 -45.4353     118 -45.4068     119 -45.3361     120 -45.2616
     121 -45.4790     122 -45.4002     123 -45.2252     124 -45.3392     125 -45.4727
     126 -45.3372     127 -45.2928     128 -45.3534



 E-fermi :  11.8845     XC(G=0): -13.2371     alpha+bet :-17.6666

 val. band max:       10.0231230945   @ k =   0.0000   0.0000   0.0000
 cond. band min:      13.7458684385   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.7227453440
 Fermi energy:        11.8844957665

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8016      2.00000
      2     -10.2673      2.00000
      3     -10.2027      2.00000
      4     -10.1999      2.00000
      5     -10.1312      2.00000
      6     -10.0913      2.00000
      7     -10.0649      2.00000
      8     -10.0229      2.00000
      9      -9.9147      2.00000
     10      -9.5809      2.00000
     11      -9.5234      2.00000
     12      -9.4870      2.00000
     13      -9.4505      2.00000
     14      -9.4057      2.00000
     15      -9.3919      2.00000
     16      -7.5396      2.00000
     17      -7.5112      2.00000
     18      -7.4877      2.00000
     19      -7.4495      2.00000
     20      -7.4015      2.00000
     21      -7.3611      2.00000
     22      -7.3382      2.00000
     23      -7.2903      2.00000
     24      -7.2550      2.00000
     25      -7.2135      2.00000
     26      -7.1587      2.00000
     27      -7.1120      2.00000
     28      -6.2117      2.00000
     29      -6.1857      2.00000
     30      -6.1271      2.00000
     31      -6.1175      2.00000
     32      -6.0685      2.00000
     33      -6.0153      2.00000
     34      -5.9909      2.00000
     35      -5.9740      2.00000
     36      -5.9315      2.00000
     37      -5.8887      2.00000
     38      -5.8730      2.00000
     39      -5.8539      2.00000
     40      -5.8056      2.00000
     41      -5.7791      2.00000
     42      -5.7668      2.00000
     43      -5.7398      2.00000
     44      -5.7309      2.00000
     45      -5.7107      2.00000
     46      -5.6991      2.00000
     47      -5.6269      2.00000
     48      -5.5558      2.00000
     49      -5.5181      2.00000
     50      -5.5067      2.00000
     51      -5.4803      2.00000
     52      -5.4639      2.00000
     53      -5.4082      2.00000
     54      -5.3622      2.00000
     55      -5.3335      2.00000
     56      -3.7040      2.00000
     57      -3.6891      2.00000
     58      -3.6700      2.00000
     59      -3.6460      2.00000
     60      -3.1789      2.00000
     61      -3.1428      2.00000
     62      -3.0778      2.00000
     63      -3.0560      2.00000
     64      -2.9909      2.00000
     65      -2.9367      2.00000
     66      -2.4760      2.00000
     67      -2.4017      2.00000
     68      -2.3939      2.00000
     69      -2.3678      2.00000
     70      -2.3452      2.00000
     71      -2.2919      2.00000
     72      -2.2587      2.00000
     73      -2.2220      2.00000
     74      -2.2079      2.00000
     75      -2.1580      2.00000
     76      -2.1462      2.00000
     77      -2.0391      2.00000
     78      -1.4228      2.00000
     79      -1.2923      2.00000
     80      -1.2690      2.00000
     81      -1.2644      2.00000
     82      -1.2173      2.00000
     83      -1.2017      2.00000
     84      -1.1872      2.00000
     85      -1.1339      2.00000
     86      -1.1290      2.00000
     87      -1.1164      2.00000
     88      -1.0992      2.00000
     89      -1.0649      2.00000
     90      -1.0602      2.00000
     91      -1.0003      2.00000
     92      -0.9900      2.00000
     93      -0.9689      2.00000
     94      -0.9506      2.00000
     95      -0.9264      2.00000
     96      -0.9078      2.00000
     97      -0.8834      2.00000
     98      -0.8372      2.00000
     99      -0.8107      2.00000
    100      -0.7643      2.00000
    101      -0.7514      2.00000
    102       0.7511      2.00000
    103       0.8140      2.00000
    104       0.8843      2.00000
    105       0.8903      2.00000
    106       0.9393      2.00000
    107       0.9750      2.00000
    108       0.9890      2.00000
    109       1.0021      2.00000
    110       1.0514      2.00000
    111       1.0625      2.00000
    112       1.1079      2.00000
    113       1.1261      2.00000
    114       1.2130      2.00000
    115       1.2673      2.00000
    116       1.2904      2.00000
    117       1.3211      2.00000
    118       1.3789      2.00000
    119       1.3936      2.00000
    120       1.4002      2.00000
    121       1.4325      2.00000
    122       1.4441      2.00000
    123       1.4766      2.00000
    124       1.5400      2.00000
    125       1.5531      2.00000
    126       1.8803      2.00000
    127       1.9469      2.00000
    128       1.9533      2.00000
    129       1.9980      2.00000
    130       2.0217      2.00000
    131       2.0693      2.00000
    132       2.0990      2.00000
    133       2.1265      2.00000
    134       2.1531      2.00000
    135       2.1890      2.00000
    136       2.2038      2.00000
    137       2.2692      2.00000
    138       2.5980      2.00000
    139       2.6662      2.00000
    140       2.6877      2.00000
    141       2.7263      2.00000
    142       2.7390      2.00000
    143       2.7644      2.00000
    144       2.8026      2.00000
    145       2.8593      2.00000
    146       2.8724      2.00000
    147       2.8816      2.00000
    148       2.8845      2.00000
    149       2.9048      2.00000
    150       2.9278      2.00000
    151       2.9485      2.00000
    152       2.9926      2.00000
    153       3.0195      2.00000
    154       3.0540      2.00000
    155       3.0619      2.00000
    156       3.0779      2.00000
    157       3.0939      2.00000
    158       3.1066      2.00000
    159       3.1486      2.00000
    160       3.1707      2.00000
    161       3.2062      2.00000
    162       3.2315      2.00000
    163       3.2417      2.00000
    164       3.2641      2.00000
    165       3.3019      2.00000
    166       3.3295      2.00000
    167       3.3523      2.00000
    168       3.4316      2.00000
    169       3.4709      2.00000
    170       3.4890      2.00000
    171       3.5159      2.00000
    172       3.5414      2.00000
    173       3.5749      2.00000
    174       3.6014      2.00000
    175       3.6659      2.00000
    176       4.5104      2.00000
    177       4.5479      2.00000
    178       4.5982      2.00000
    179       4.6152      2.00000
    180       4.6424      2.00000
    181       4.6485      2.00000
    182       4.6641      2.00000
    183       4.7059      2.00000
    184       4.7214      2.00000
    185       4.7441      2.00000
    186       4.7626      2.00000
    187       4.8057      2.00000
    188       4.8271      2.00000
    189       4.8484      2.00000
    190       4.8806      2.00000
    191       4.8813      2.00000
    192       4.9068      2.00000
    193       4.9313      2.00000
    194       4.9826      2.00000
    195       5.0148      2.00000
    196       5.0670      2.00000
    197       5.0856      2.00000
    198       5.1272      2.00000
    199       5.1499      2.00000
    200       5.1788      2.00000
    201       5.2405      2.00000
    202       5.2728      2.00000
    203       5.3271      2.00000
    204       5.4149      2.00000
    205       5.4787      2.00000
    206       5.5231      2.00000
    207       5.5570      2.00000
    208       5.6176      2.00000
    209       5.6546      2.00000
    210       5.6628      2.00000
    211       5.6783      2.00000
    212       5.7353      2.00000
    213       5.7595      2.00000
    214       5.7667      2.00000
    215       5.7944      2.00000
    216       5.8691      2.00000
    217       5.9410      2.00000
    218       6.4863      2.00000
    219       6.5916      2.00000
    220       6.6089      2.00000
    221       6.6668      2.00000
    222       6.6884      2.00000
    223       6.7443      2.00000
    224       6.7565      2.00000
    225       6.7860      2.00000
    226       6.8696      2.00000
    227       6.8766      2.00000
    228       6.9167      2.00000
    229       6.9341      2.00000
    230       6.9735      2.00000
    231       6.9937      2.00000
    232       7.0497      2.00000
    233       7.0867      2.00000
    234       7.1320      2.00000
    235       7.1536      2.00000
    236       7.2078      2.00000
    237       7.2401      2.00000
    238       7.7240      2.00000
    239       7.8333      2.00000
    240       7.8502      2.00000
    241       7.9295      2.00000
    242       7.9850      2.00000
    243       8.0472      2.00000
    244       8.0675      2.00000
    245       8.1063      2.00000
    246       8.2057      2.00000
    247       8.2497      2.00000
    248       8.2721      2.00000
    249       8.2997      2.00000
    250       8.3034      2.00000
    251       8.3689      2.00000
    252       8.4856      2.00000
    253       8.5500      2.00000
    254       9.7860      2.00000
    255       9.9689      2.00000
    256      10.0231      2.00000
    257      13.7459      0.00000
    258      13.7855      0.00000
    259      13.8670      0.00000
    260      14.0156      0.00000
    261      14.0409      0.00000
    262      14.1590      0.00000
    263      14.2476      0.00000
    264      14.2769      0.00000
    265      14.3302      0.00000
    266      14.3692      0.00000
    267      14.4165      0.00000
    268      14.4528      0.00000
    269      14.9258      0.00000
    270      15.0205      0.00000
    271      15.1089      0.00000
    272      15.2096      0.00000
    273      15.2781      0.00000
    274      15.3002      0.00000
    275      15.3430      0.00000
    276      15.3818      0.00000
    277      15.4269      0.00000
    278      15.4478      0.00000
    279      15.4765      0.00000
    280      15.5266      0.00000
    281      15.5513      0.00000
    282      15.5968      0.00000
    283      15.6491      0.00000
    284      15.6611      0.00000
    285      15.6658      0.00000
    286      15.7266      0.00000
    287      15.7620      0.00000
    288      15.7879      0.00000
    289      15.8468      0.00000
    290      15.8612      0.00000
    291      15.8932      0.00000
    292      15.9409      0.00000
    293      16.0380      0.00000
    294      16.0949      0.00000
    295      16.1327      0.00000
    296      16.8454      0.00000
    297      16.8729      0.00000
    298      16.9383      0.00000
    299      16.9775      0.00000
    300      17.0307      0.00000
    301      17.0969      0.00000
    302      17.1142      0.00000
    303      17.1772      0.00000
    304      17.1961      0.00000
    305      17.2401      0.00000
    306      17.2945      0.00000
    307      17.3316      0.00000
    308      17.3660      0.00000
    309      17.3902      0.00000
    310      17.4022      0.00000
    311      17.4268      0.00000
    312      17.4689      0.00000
    313      17.4750      0.00000
    314      17.4997      0.00000
    315      17.5588      0.00000
    316      17.5827      0.00000
    317      17.6195      0.00000
    318      17.6258      0.00000
    319      17.7101      0.00000
    320      17.7199      0.00000
    321      17.7670      0.00000
    322      17.8033      0.00000
    323      17.8158      0.00000
    324      17.8210      0.00000
    325      17.8739      0.00000
    326      17.9346      0.00000
    327      17.9914      0.00000
    328      18.0204      0.00000
    329      18.0802      0.00000
    330      18.1528      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
  9.432  12.525   0.001   0.000   0.000  -0.002  -0.001  -0.002
 12.525  16.631   0.001   0.000   0.000  -0.003  -0.001  -0.003
  0.001   0.001  -3.660   0.001   0.001   7.167  -0.001  -0.001
  0.000   0.000   0.001  -3.661   0.001  -0.001   7.169  -0.002
  0.000   0.000   0.001   0.001  -3.660  -0.001  -0.002   7.168
 -0.002  -0.003   7.167  -0.001  -0.001 -16.129   0.001   0.002
 -0.001  -0.001  -0.001   7.169  -0.002   0.001 -16.134   0.002
 -0.002  -0.003  -0.001  -0.002   7.168   0.002   0.002 -16.133
 total augmentation occupancy for first ion, spin component:           1
  7.968  -3.591   0.118  -0.020   0.145   0.017  -0.004   0.019
 -3.591   1.693  -0.065   0.013  -0.064  -0.009   0.002  -0.009
  0.118  -0.065   1.615  -0.080  -0.007   0.136  -0.011  -0.003
 -0.020   0.013  -0.080   1.637  -0.050  -0.011   0.145  -0.008
  0.145  -0.064  -0.007  -0.050   1.615  -0.003  -0.008   0.141
  0.017  -0.009   0.136  -0.011  -0.003   0.013  -0.001  -0.000
 -0.004   0.002  -0.011   0.145  -0.008  -0.001   0.014  -0.001
  0.019  -0.009  -0.003  -0.008   0.141  -0.000  -0.001   0.014


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


    CHARGE:  cpu time      0.0296: real time      0.0297
    FORLOC:  cpu time      0.0300: real time      0.0301
    FORNL :  cpu time      0.3459: real time      0.3479
    STRESS:  cpu time      0.9757: real time      0.9811
    FORCOR:  cpu time      0.0624: real time      0.0626
    FORHAR:  cpu time      0.0378: real time      0.0379
    MIXING:  cpu time      0.0025: real time      0.0025
    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  1853.47165  1853.47165  1853.47165
  Ewald   -7404.61064 -7410.29018 -7403.58923   -22.65740   -61.96928    43.23404
  Hartree   578.53079   577.46078   577.45929    -0.13694    -6.63053     5.39232
  E(xc)   -1950.37426 -1950.38638 -1950.37185    -0.08036    -0.17705     0.13182
  Local    -749.12550  -743.46099  -748.40740    19.31014    56.98892   -41.20066
  n-local  -482.91077  -483.12544  -482.91173    -0.30872    -0.77790     0.48268
  augment   -47.26466   -47.25494   -47.27075     0.00820     0.07133    -0.04562
  Kinetic  8216.07616  8216.91152  8216.38482     4.50715     9.49922    -6.42572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.79277    13.32602    14.76480     0.64207    -2.99529     1.56886
  in kB      30.43252    29.40268    32.57721     1.41668    -6.60885     3.46155
  external pressure =       30.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      726.15
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  7.133972000  7.133972000    -0.070087183  0.070087183  0.070087183
     7.133972000  0.000000000  7.133972000     0.070087183 -0.070087183  0.070087183
     7.133972000  7.133972000  0.000000000     0.070087183  0.070087183 -0.070087183

  length of vectors
    10.088959956 10.088959956 10.088959956     0.121394562  0.121394562  0.121394562


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+02 0.385E+01 -.478E+01   -.138E+02 -.500E+01 0.439E+01   -.208E+01 -.561E+00 -.295E+00   0.122E-02 0.767E-04 -.139E-03
   0.922E+01 -.126E+01 0.461E+01   -.100E+02 0.210E+01 -.419E+01   0.138E+00 0.135E+01 0.950E-01   0.844E-03 -.393E-04 0.651E-03
   0.952E+01 0.221E+01 0.947E+00   -.107E+02 -.232E+01 -.106E+00   -.133E+01 -.706E+00 0.524E+00   0.143E-02 -.148E-03 -.243E-03
   0.472E+01 0.207E+01 0.110E+01   -.473E+01 -.299E+01 -.130E+01   0.735E-01 -.811E+00 0.303E+00   0.664E-03 0.811E-04 -.143E-03
   0.106E+02 -.134E+02 0.786E+01   -.980E+01 0.161E+02 -.806E+01   0.113E+01 0.140E+01 0.102E+01   0.121E-02 0.125E-03 0.457E-03
   0.935E+00 -.295E+01 0.148E+02   -.621E+00 0.385E+01 -.155E+02   0.489E+00 0.316E+00 -.144E+01   0.279E-03 -.794E-05 0.524E-03
   0.137E+02 -.269E+01 -.226E+01   -.145E+02 0.210E+01 0.256E+01   -.511E+00 -.147E+00 -.120E+00   0.116E-02 -.515E-03 -.779E-03
   0.148E+02 0.310E+01 -.103E+02   -.150E+02 -.435E+01 0.107E+02   0.187E-01 -.980E+00 0.568E+00   0.138E-02 0.510E-03 -.477E-03
   0.110E+02 0.321E+01 -.265E+01   -.123E+02 -.305E+01 0.230E+01   -.143E+01 0.111E+01 -.249E+01   0.129E-03 0.144E-03 -.137E-03
   -.448E+00 0.271E+01 0.982E+01   -.490E+00 -.212E+01 -.105E+02   0.378E+00 0.129E+00 0.220E+00   -.496E-03 0.351E-03 -.814E-05
   -.141E+01 -.469E+01 -.193E+01   0.901E+00 0.541E+01 0.122E+01   -.591E+00 0.533E+00 -.423E+00   0.287E-03 0.404E-03 -.570E-03
   0.578E+01 -.110E+02 -.213E+01   -.583E+01 0.121E+02 0.184E+01   0.140E+00 -.639E+00 -.593E+00   0.266E-03 0.317E-03 -.234E-03
   -.164E+01 0.545E+01 -.241E+02   0.898E+00 -.567E+01 0.256E+02   -.203E+00 0.519E+00 0.113E+01   -.605E-03 0.642E-03 -.212E-02
   -.191E+02 0.748E+01 -.112E+02   0.195E+02 -.754E+01 0.112E+02   0.138E+00 0.573E+00 -.118E+01   -.827E-03 0.121E-02 -.815E-03
   -.823E+01 0.246E+02 -.781E+01   0.761E+01 -.266E+02 0.872E+01   -.537E+00 -.663E+00 0.499E+00   -.976E-04 0.176E-02 -.104E-02
   0.645E+00 0.179E+02 -.168E+01   -.985E+00 -.202E+02 0.114E+01   -.267E+00 -.132E+01 0.693E+00   -.502E-03 0.126E-02 -.101E-02
   0.612E+01 0.799E+01 0.834E+01   -.624E+01 -.870E+01 -.947E+01   0.450E+00 0.602E+00 -.737E+00   0.525E-03 -.158E-03 0.554E-03
   -.107E+02 0.330E+01 0.142E+02   0.113E+02 -.348E+01 -.150E+02   -.504E-01 -.739E+00 0.519E+00   -.190E-03 -.621E-04 0.778E-03
   0.649E+01 -.895E+01 -.238E+01   -.714E+01 0.910E+01 0.281E+01   -.118E+00 0.133E+00 -.108E+01   0.244E-03 -.114E-02 0.294E-04
   -.220E+00 -.108E+02 0.146E+01   0.448E+00 0.118E+02 -.148E+01   -.201E+01 0.292E+00 0.110E+01   0.961E-03 -.341E-03 0.397E-03
   -.800E+01 -.157E+02 -.141E+01   0.885E+01 0.162E+02 0.155E+01   -.467E+00 -.108E+01 -.655E+00   -.828E-04 -.815E-03 -.208E-03
   -.206E+02 0.125E+02 0.168E+02   0.223E+02 -.145E+02 -.176E+02   0.741E+00 -.268E+00 -.181E+00   -.671E-03 0.446E-03 0.781E-03
   -.242E+01 0.805E+00 0.398E+01   0.294E+01 -.142E+01 -.425E+01   0.803E+00 -.392E+00 0.103E+01   0.303E-03 -.947E-04 0.298E-03
   0.985E+01 -.647E+01 0.485E+01   -.916E+01 0.756E+01 -.465E+01   0.955E+00 0.148E+01 0.136E+00   0.822E-03 -.456E-03 0.375E-03
   0.732E+01 -.208E+02 0.122E+02   -.886E+01 0.217E+02 -.132E+02   -.107E+01 0.118E+01 -.151E+00   0.465E-04 -.101E-02 0.391E-03
   -.352E+01 -.139E+01 -.508E+00   0.336E+01 0.153E+01 0.175E+01   -.389E+00 -.112E+01 0.685E+00   0.872E-04 0.509E-03 0.148E-03
   0.578E+01 0.100E+01 0.702E+01   -.619E+01 -.453E+00 -.729E+01   -.210E+00 0.449E+00 0.329E+00   0.492E-03 0.308E-03 0.318E-03
   -.102E+01 -.837E+01 -.199E+01   0.170E+01 0.866E+01 0.169E+01   0.611E+00 0.467E+00 -.174E+01   -.351E-04 -.565E-03 -.210E-03
   -.130E+01 0.118E+02 -.659E+01   0.135E+01 -.132E+02 0.649E+01   0.840E+00 -.212E+01 -.881E+00   -.434E-03 0.900E-03 -.706E-03
   0.137E+02 0.268E+02 -.219E+02   -.174E+02 -.300E+02 0.253E+02   -.184E+01 -.212E+01 0.849E+00   0.127E-03 0.170E-02 -.112E-02
   -.165E+02 0.156E+02 -.763E+01   0.176E+02 -.167E+02 0.779E+01   -.522E+00 0.822E+00 0.132E+01   -.113E-02 0.585E-03 -.680E-03
   -.179E+02 0.635E+01 -.124E+02   0.197E+02 -.721E+01 0.129E+02   0.332E+01 -.861E+00 0.935E+00   -.124E-02 0.325E-03 -.114E-02
   0.397E+01 0.270E+01 0.160E+01   -.379E+01 -.254E+01 -.178E+01   0.306E+00 -.530E+00 0.149E+00   0.483E-04 -.775E-03 0.574E-03
   -.953E+00 -.137E+01 -.157E+01   0.136E+00 0.204E+01 0.173E+01   -.193E+01 0.933E+00 -.109E+01   -.694E-04 -.424E-03 0.600E-03
   0.124E+02 -.919E+01 0.156E+02   -.140E+02 0.103E+02 -.177E+02   0.215E+00 0.130E+01 -.119E+01   0.713E-03 -.352E-03 0.133E-02
   -.380E+01 -.758E+01 -.212E+02   0.560E+01 0.955E+01 0.242E+02   0.955E+00 0.158E+01 0.210E+01   0.334E-03 -.582E-03 -.164E-03
   0.988E+01 -.297E+01 -.713E+01   -.113E+02 0.261E+01 0.756E+01   0.129E+00 0.121E+00 0.249E+00   -.864E-04 -.453E-03 0.102E-03
   -.537E+01 0.557E+00 -.256E+01   0.568E+01 0.587E+00 0.343E+01   -.235E+00 0.186E+01 -.259E+00   0.173E-03 -.319E-03 0.114E-02
   0.144E+02 -.394E+01 0.115E+01   -.155E+02 0.499E+01 -.719E+00   -.556E+00 0.114E+01 -.516E+00   0.105E-02 -.796E-03 0.643E-03
   -.317E+01 -.990E+01 -.845E+00   0.461E+01 0.106E+02 0.161E+01   -.591E+00 -.664E-01 0.134E+01   0.225E-03 -.686E-03 0.537E-04
   0.143E+02 0.145E+02 -.239E+01   -.163E+02 -.163E+02 0.345E+01   -.179E+01 -.593E+00 0.235E+00   0.499E-03 0.697E-03 0.331E-03
   0.454E+00 0.814E+01 -.245E+01   -.151E+01 -.806E+01 0.397E+01   -.227E+01 -.321E+00 0.151E+01   0.108E-03 0.709E-03 0.156E-04
   0.632E+01 -.930E+01 -.808E+01   -.759E+01 0.106E+02 0.895E+01   -.155E+01 0.809E+00 0.306E+00   0.448E-04 -.318E-03 -.808E-03
   0.465E+01 -.120E+02 -.835E+01   -.580E+01 0.126E+02 0.895E+01   -.971E+00 -.377E+00 0.871E+00   0.410E-03 -.458E-03 -.518E-03
   -.158E+02 -.944E+00 0.575E+01   0.171E+02 0.108E+01 -.659E+01   0.294E+00 -.882E+00 -.683E+00   -.148E-02 0.916E-03 0.806E-04
   -.761E+00 0.133E+02 -.579E+01   -.349E+00 -.132E+02 0.721E+01   -.615E+00 0.379E+00 0.215E+01   -.127E-02 0.534E-03 -.813E-03
   -.155E+02 -.194E+01 -.741E+01   0.161E+02 0.143E+01 0.618E+01   -.740E+00 -.169E+01 -.145E+01   -.146E-02 -.257E-04 -.851E-03
   0.830E+01 0.170E+02 0.186E+00   -.892E+01 -.185E+02 -.934E+00   0.134E+01 -.850E+00 0.427E+00   -.269E-03 0.914E-03 -.128E-03
   -.500E+01 -.273E+01 0.359E+01   0.506E+01 0.224E+01 -.463E+01   -.101E+01 -.157E+01 -.181E+01   -.209E-03 -.457E-03 0.359E-03
   -.120E+02 0.139E+00 0.337E+01   0.126E+02 -.982E+00 -.321E+01   0.134E+01 -.113E+01 0.860E+00   -.418E-03 0.224E-03 0.109E-02
   -.982E+01 -.813E+00 -.149E+01   0.112E+02 0.143E+01 0.270E+01   0.199E+01 -.471E+00 0.113E+01   -.582E-04 -.421E-03 0.690E-03
   0.267E+01 -.137E+02 -.949E+01   -.149E+01 0.157E+02 0.108E+02   0.577E+00 0.270E+01 0.246E+00   -.250E-04 -.141E-02 -.833E-04
   0.357E+01 -.888E+01 0.184E+02   -.433E+01 0.914E+01 -.194E+02   0.546E+00 -.474E+00 -.392E+00   0.496E-03 -.715E-03 0.146E-02
   -.595E+01 0.103E+01 0.312E+02   0.682E+01 -.106E+01 -.336E+02   0.521E+00 -.704E+00 -.112E+01   0.901E-04 -.348E-03 0.211E-02
   0.880E+01 -.362E+01 0.182E+02   -.929E+01 0.397E+01 -.196E+02   0.281E+00 0.125E+01 0.166E-01   0.380E-03 -.115E-02 0.618E-03
   0.419E+01 -.255E+02 -.730E+01   -.384E+01 0.269E+02 0.736E+01   -.374E+00 0.209E+00 0.630E-01   -.169E-04 -.154E-02 -.265E-05
   0.683E+01 -.135E+02 0.166E+02   -.801E+01 0.162E+02 -.191E+02   -.285E+00 0.178E+01 -.142E+00   -.202E-04 -.219E-03 0.682E-03
   -.109E+02 0.496E+00 0.818E+01   0.116E+02 0.612E+00 -.847E+01   0.131E+01 0.724E+00 -.212E+00   -.125E-02 -.239E-03 0.201E-03
   -.761E+01 -.579E+01 -.581E+01   0.833E+01 0.654E+01 0.508E+01   0.118E+01 -.599E+00 -.630E+00   -.716E-03 -.608E-03 -.553E-03
   0.912E+01 -.148E+02 0.987E+01   -.100E+02 0.159E+02 -.110E+02   -.149E+01 -.617E-01 -.132E+01   0.370E-03 -.415E-03 0.101E-02
   -.115E+01 0.703E+01 -.164E+02   0.129E+01 -.654E+01 0.174E+02   0.137E+01 0.811E+00 -.120E+01   -.125E-02 0.585E-03 -.151E-02
   -.169E+02 0.906E+01 0.658E+01   0.171E+02 -.939E+01 -.843E+01   -.280E+01 -.460E+00 -.911E+00   -.134E-02 0.422E-03 -.472E-03
   -.149E+01 0.792E+01 -.208E+01   0.127E+01 -.871E+01 0.139E+01   0.482E+00 0.104E+01 -.517E+00   -.434E-03 0.871E-03 -.861E-05
   -.580E+01 0.322E+01 -.127E+02   0.644E+01 -.321E+01 0.132E+02   0.124E+01 0.142E+01 -.384E+00   -.708E-03 0.619E-03 -.459E-03
   0.131E+01 -.275E+01 0.114E+02   -.191E+01 0.359E+01 -.111E+02   0.353E+00 0.909E+00 0.284E+00   -.323E-03 -.833E-03 0.490E-03
   0.160E+01 -.143E+02 0.729E+01   -.183E+01 0.161E+02 -.762E+01   -.169E+00 0.229E+01 -.302E+00   -.221E-03 -.763E-03 0.891E-03
   0.354E+01 -.137E+02 -.509E+01   -.368E+01 0.139E+02 0.513E+01   -.306E+00 0.176E+00 0.500E+00   0.915E-03 -.349E-03 -.521E-04
   0.108E+02 -.803E+00 0.933E+01   -.123E+02 -.277E-01 -.999E+01   -.214E+01 -.101E+01 -.107E+01   0.908E-03 -.567E-03 0.930E-03
   -.715E+01 -.231E+01 0.203E+02   0.719E+01 0.262E+01 -.225E+02   -.118E+01 0.568E+00 -.161E+01   -.233E-03 -.455E-03 0.106E-02
   -.312E+01 -.161E+01 0.243E+01   0.353E+01 0.159E+01 -.309E+01   0.103E+01 -.775E+00 -.324E+00   0.149E-03 0.542E-03 0.783E-03
   0.996E+01 0.223E+01 0.787E+00   -.108E+02 -.321E+01 -.762E+00   -.158E+01 -.117E+01 0.214E+00   0.936E-03 -.240E-03 -.356E-03
   0.361E+01 -.131E+02 0.518E+00   -.318E+01 0.143E+02 0.406E+00   0.154E+01 0.113E+01 0.840E-01   -.126E-03 -.105E-02 -.385E-04
   -.456E+01 0.650E+01 -.153E+02   0.430E+01 -.547E+01 0.162E+02   0.819E+00 -.212E-01 -.104E+01   -.779E-04 0.139E-02 -.688E-03
   -.523E+01 0.200E+02 -.121E+01   0.616E+01 -.207E+02 0.145E+00   0.158E+01 -.192E+00 -.717E+00   -.458E-03 0.201E-02 -.502E-03
   -.343E+01 0.995E+01 -.837E+01   0.271E+01 -.995E+01 0.872E+01   -.214E+01 0.200E+01 0.179E+01   0.470E-04 0.186E-03 -.158E-02
   -.203E+02 -.523E+01 -.218E+02   0.212E+02 0.634E+01 0.232E+02   0.257E+00 0.261E+00 -.706E+00   -.770E-03 0.115E-03 -.113E-02
   0.560E+01 0.467E+01 -.557E+00   -.541E+01 -.463E+01 0.697E+00   0.947E+00 0.326E+00 -.144E+00   0.104E-03 0.713E-03 -.282E-03
   0.291E+01 -.749E+01 0.821E+01   -.224E+01 0.844E+01 -.893E+01   0.474E-01 0.295E+00 -.437E+00   -.566E-03 0.289E-03 0.585E-04
   0.107E+02 -.788E+01 0.128E+02   -.116E+02 0.793E+01 -.146E+02   0.198E+00 -.184E+01 -.371E+00   0.279E-03 0.428E-04 -.763E-04
   -.475E+01 -.188E+02 0.344E+01   0.608E+01 0.210E+02 -.371E+01   0.897E+00 0.218E+01 0.189E+01   0.488E-03 -.372E-03 -.312E-03
   -.392E+01 0.233E+02 0.467E+01   0.442E+01 -.259E+02 -.448E+01   -.522E-01 -.112E+01 -.549E+00   0.123E-04 0.290E-03 0.433E-03
   -.115E+02 -.197E+01 -.336E+01   0.133E+02 0.913E+00 0.442E+01   0.743E+00 -.717E+00 0.825E+00   0.323E-03 -.399E-03 0.893E-03
   0.134E+02 -.115E+00 0.102E+02   -.144E+02 -.171E+01 -.118E+02   -.901E-01 -.151E+01 -.152E+01   0.715E-03 -.534E-03 0.808E-03
   0.849E+01 -.189E+01 -.132E+01   -.857E+01 0.258E+01 0.132E+01   0.364E-01 0.682E+00 0.121E+01   0.316E-03 -.105E-02 -.104E-03
   0.436E+00 0.693E+01 0.734E+01   0.410E+00 -.754E+01 -.798E+01   -.438E+00 -.635E+00 -.818E+00   0.536E-03 0.758E-03 0.456E-03
   0.478E+01 0.287E+01 0.262E+01   -.417E+01 -.362E+01 -.323E+01   -.427E+00 0.186E+00 -.532E+00   0.125E-03 -.678E-04 0.287E-03
   0.752E+01 0.287E+01 0.348E+01   -.739E+01 -.373E+01 -.438E+01   0.674E+00 -.134E+00 -.123E+01   0.212E-04 -.568E-03 -.263E-03
   0.101E+01 -.187E+01 -.862E+01   0.206E+00 0.162E+01 0.932E+01   0.104E+01 -.516E+00 0.157E+00   0.484E-03 -.159E-03 -.215E-03
   -.174E+02 -.547E+01 0.541E+01   0.203E+02 0.798E+01 -.838E+01   0.268E+01 0.137E+01 -.239E+01   -.876E-03 0.604E-03 -.195E-03
   -.168E+02 0.639E+01 -.776E+01   0.190E+02 -.655E+01 0.746E+01   0.734E-01 -.143E+00 -.920E+00   -.128E-02 0.296E-03 -.480E-03
   -.929E+01 -.489E-01 -.159E+02   0.938E+01 0.790E+00 0.171E+02   0.118E+01 0.789E+00 0.841E+00   -.831E-03 0.349E-03 -.928E-03
   0.127E+01 0.298E+01 -.806E+01   -.152E+01 -.155E+01 0.883E+01   -.552E+00 0.132E+01 -.299E+00   0.525E-05 0.499E-03 -.823E-03
   0.815E+01 0.149E+02 0.383E+00   -.908E+01 -.166E+02 -.816E+00   -.127E+01 -.252E+01 -.153E+00   -.190E-03 0.658E-03 0.318E-04
   0.450E+01 -.100E+02 -.367E+00   -.430E+01 0.107E+02 0.123E+01   0.739E+00 0.167E+01 0.138E+01   -.191E-03 -.833E-03 -.245E-03
   0.137E+02 0.577E+01 0.119E+02   -.154E+02 -.763E+01 -.138E+02   -.405E+00 -.264E+01 0.322E+00   0.903E-04 0.260E-03 0.241E-03
   -.342E+01 0.512E+01 -.345E+00   0.313E+01 -.557E+01 0.127E+00   -.404E+00 0.111E+00 -.152E+00   0.811E-04 -.402E-04 0.308E-04
   -.800E+01 -.895E+01 0.164E+02   0.836E+01 0.959E+01 -.171E+02   0.162E+01 -.613E+00 -.748E+00   -.352E-03 -.155E-03 0.208E-02
   0.212E+02 -.164E+02 0.110E+02   -.231E+02 0.174E+02 -.109E+02   0.451E+00 -.935E-01 0.719E+00   0.667E-03 -.573E-03 0.110E-02
   0.141E+02 -.123E+02 -.522E+01   -.151E+02 0.119E+02 0.561E+01   -.235E+01 -.473E+00 0.630E+00   0.459E-03 -.190E-02 -.793E-05
   -.154E+02 -.923E+01 0.234E+01   0.168E+02 0.101E+02 -.175E+01   0.109E+01 0.155E+01 0.762E+00   -.448E-03 -.164E-02 0.437E-03
   -.958E+01 -.211E+01 0.206E+02   0.105E+02 0.207E+01 -.220E+02   -.143E+00 -.248E+00 0.784E+00   -.330E-03 -.578E-03 0.119E-02
   -.185E+01 0.191E+01 -.784E+01   0.246E+01 -.281E+01 0.851E+01   0.749E+00 -.137E+01 0.263E+00   -.621E-03 -.547E-03 -.954E-04
   -.514E+01 -.189E+02 -.115E+02   0.609E+01 0.198E+02 0.126E+02   0.306E+00 -.865E+00 -.301E+00   -.106E-03 -.151E-02 0.256E-03
   -.266E+01 -.709E+01 0.240E+02   0.388E+01 0.785E+01 -.255E+02   0.152E+01 0.246E+00 0.115E-01   0.848E-03 -.511E-03 0.195E-02
   -.209E+02 0.314E+01 0.540E+01   0.224E+02 -.297E+01 -.610E+01   0.511E+00 -.189E+01 -.131E+01   -.162E-02 0.603E-03 -.188E-03
   0.351E+01 0.104E+01 -.144E+02   -.414E+01 -.333E+00 0.165E+02   -.239E+00 0.911E+00 0.350E+01   -.107E-02 0.123E-03 -.124E-02
   -.515E+01 0.821E+01 0.113E+01   0.544E+01 -.867E+01 -.126E+01   0.238E+00 0.120E+01 0.571E-01   -.596E-03 0.810E-03 0.285E-03
   -.950E+01 0.183E+02 -.191E+02   0.100E+02 -.207E+02 0.215E+02   -.403E+00 -.243E+01 0.253E+01   -.592E-03 0.116E-02 -.153E-02
   -.909E+01 -.169E+00 0.483E+01   0.102E+02 0.577E+00 -.400E+01   0.135E+01 0.110E+01 0.203E+00   -.139E-02 -.266E-03 0.451E-03
   0.626E+01 0.579E+01 0.372E+01   -.794E+01 -.691E+01 -.421E+01   -.729E+00 -.827E-01 -.942E+00   0.402E-03 0.386E-03 0.885E-03
   0.716E+01 -.791E+01 0.119E+01   -.899E+01 0.677E+01 -.219E+01   -.750E+00 -.119E+01 -.125E+01   -.927E-04 -.235E-03 -.375E-03
   -.899E+01 -.262E+01 0.535E+01   0.905E+01 0.229E+01 -.486E+01   -.165E+01 -.815E+00 0.139E+00   -.331E-03 -.546E-03 -.308E-03
   0.115E+02 0.657E+01 0.729E+01   -.127E+02 -.786E+01 -.734E+01   -.169E+01 -.103E+01 -.557E-01   0.136E-02 -.191E-04 0.607E-03
   0.128E+02 -.425E+01 0.589E+01   -.134E+02 0.419E+01 -.579E+01   0.313E+00 -.431E+00 -.557E+00   0.839E-03 -.276E-03 0.410E-03
   0.144E+02 -.129E+02 -.109E+02   -.152E+02 0.141E+02 0.114E+02   -.578E+00 0.515E+00 0.742E+00   0.134E-02 -.653E-03 -.851E-03
   0.178E+02 0.174E+02 -.341E+01   -.193E+02 -.191E+02 0.323E+01   -.110E+01 -.453E+00 -.109E+00   0.194E-02 0.917E-03 0.243E-03
   -.471E+01 0.123E+02 0.191E+01   0.485E+01 -.138E+02 -.144E+01   0.311E+00 -.581E+00 0.903E-01   0.173E-03 0.226E-03 0.466E-04
   0.420E+01 0.443E+01 -.128E+02   -.477E+01 -.504E+01 0.138E+02   -.592E+00 -.574E+00 0.445E+00   0.472E-03 0.149E-03 -.701E-03
   0.171E+02 -.473E+01 -.592E+01   -.176E+02 0.562E+01 0.652E+01   -.579E+00 0.136E+00 0.850E+00   0.158E-02 -.761E-04 -.232E-04
   -.439E+01 0.689E+01 -.717E+01   0.533E+01 -.875E+01 0.870E+01   0.106E+01 -.282E+01 0.528E+00   0.204E-03 -.207E-04 0.135E-03
   -.219E+02 0.189E+02 -.242E+01   0.239E+02 -.205E+02 0.273E+01   0.860E+00 -.175E+01 0.150E+01   -.167E-02 0.135E-02 -.122E-02
   -.160E+02 0.954E+01 -.175E+02   0.175E+02 -.101E+02 0.194E+02   0.168E+01 0.130E+00 0.668E+00   -.988E-03 0.140E-02 -.791E-03
   -.794E+01 0.141E+01 -.145E+02   0.882E+01 -.626E+00 0.152E+02   0.161E+01 0.161E+01 0.317E+00   -.907E-03 0.394E-03 -.567E-03
   -.377E+01 0.147E+02 -.115E+02   0.387E+01 -.155E+02 0.126E+02   0.274E+00 0.201E+01 -.569E+00   -.769E-03 0.758E-03 -.124E-02
   -.293E+01 -.127E+01 0.335E+01   0.301E+01 0.159E+01 -.323E+01   -.617E+00 0.161E+01 0.647E+00   0.471E-03 0.365E-03 0.173E-03
   0.632E+00 -.404E+00 0.133E+02   -.503E+00 0.344E+00 -.146E+02   -.387E+00 -.849E-01 -.138E+01   0.251E-04 0.314E-03 0.604E-03
   0.570E+01 -.606E+01 -.192E+01   -.580E+01 0.656E+01 0.137E+01   0.655E+00 0.587E+00 -.568E+00   0.153E-03 -.233E-03 -.671E-03
   0.192E+01 -.674E+01 -.746E+01   -.133E+01 0.777E+01 0.812E+01   0.318E-02 0.355E+00 0.168E-01   0.582E-03 0.239E-04 -.783E-03
 -----------------------------------------------------------------------------------------------
   0.370E-02 0.421E+00 0.305E+00   0.856E-12 0.977E-14 0.705E-12   -.335E-01 -.423E+00 -.343E+00   0.630E-04 0.513E-04 0.271E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.10103      7.14319      7.13942        -3.488153     -1.704305     -0.683378
      7.15608      8.86810      1.79160        -0.661917      2.192027      0.509776
      0.06621      3.55938      3.55684        -2.523579     -0.818674      1.365640
      7.14700      5.37829     12.47527         0.064023     -1.727114      0.099868
      8.90763     14.23173      8.92493         1.892684      4.089997      0.823733
      8.93064      8.89268      3.63164         0.803324      1.219773     -2.136138
      1.82916      3.55945      5.35025        -1.307551     -0.737831      0.175933
      1.81624      5.39691      7.09251        -0.213657     -2.228287      0.930212
     10.72884      7.10457      3.65807        -2.756707      1.266196     -2.846651
     10.70631      8.93241      5.37638        -0.559519      0.718989     -0.450536
      3.58101      3.55309      7.13246        -1.101037      1.250738     -1.137467
     10.68357     12.49109      8.91781         0.088152      0.440722     -0.891109
      5.35775      7.10509     12.42230        -0.942134      0.304954      2.574783
     12.46835      8.90901      7.15007         0.529980      0.518699     -1.148573
      5.33439      3.61280      8.88072        -1.154525     -2.704276      1.403210
      5.35344      5.37213     10.67470        -0.607167     -3.617821      0.147391
      1.80462      1.78963      0.05662         0.335156     -0.109381     -1.864605
      8.93332      3.59716      8.92872         0.615564     -0.918590     -0.212507
      1.78765      5.32007      3.58280        -0.772527      0.282364     -0.641201
      8.96939      7.13816     12.43130        -1.781366      1.278745      1.091239
      3.59515      1.78190      1.82431         0.379928     -0.612222     -0.505416
      3.53828      3.59099      3.59810         2.494734     -2.182823     -0.998428
      3.52491      5.36089      5.33140         1.322074     -1.006015      0.760019
      3.56671      7.10809      7.13427         1.640706      2.565507      0.331553
      5.38449      8.87003     10.72941        -2.610194      2.091540     -1.087248
      5.37669      3.61643      5.34782        -0.546482     -0.985485      1.929109
      5.36387      5.35547      7.13588        -0.615302      0.998257      0.062723
      5.31847      7.10813      8.96807         1.291156      0.765793     -2.040650
      7.09112      1.83412      5.37237         0.889099     -3.546229     -0.985171
      7.18750      3.65245      7.12419        -5.487991     -5.272632      4.235595
      7.11743      5.33439      8.88093         0.596447     -0.278328      1.477987
      7.00525      7.16781     10.61989         5.102995     -1.725586      1.424292
     10.72511     10.73066     14.26116         0.482752     -0.363915     -0.029427
      3.64304      5.35348      1.80732        -2.748221      1.607524     -0.931919
      3.58039      7.09972      3.62024        -1.338473      2.459847     -3.276527
     10.66680      8.88991     12.39469         2.760158      3.553333      5.025175
      5.35647     10.69347      8.88890        -1.244223     -0.241080      0.680115
      5.33502      5.29987      3.57957         0.074810      3.002424      0.616095
      5.38758      7.07840      5.37075        -1.678968      2.185307     -0.086119
      5.35888      8.91575      7.08535         0.850694      0.600861      2.113159
      7.18759     10.73694     10.69455        -3.739666     -2.351313      1.299163
      7.20472      5.34782      5.32162        -3.326601     -0.241962      3.027513
      7.18241      7.08881      7.12764        -2.818584      2.065028      1.173315
      7.15229      8.92840      8.85578        -2.123427      0.198352      1.468426
      8.85584      3.57631      5.40767         1.567510     -0.747842     -1.527644
      8.96645      5.35888      7.09087        -1.725584      0.492755      3.566581
      8.90769      7.15521      8.95797        -0.139325     -2.205483     -2.675516
      8.85542      8.95382     10.69893         0.729848     -2.439676     -0.320531
      5.38333      5.39827      0.04848        -0.949703     -2.052303     -2.851100
     12.43575      7.18063      8.89805         2.007762     -1.973746      1.013172
     12.40926      8.94093     10.65566         3.353128      0.149640      2.343217
      5.35730     10.59388      5.30938         1.764859      4.750539      1.586330
      7.12518      5.35767      1.82542        -0.220812     -0.215438     -1.403401
      7.09509      7.14203      3.65565         1.387888     -0.733581     -3.425192
      7.14067      8.87392      5.35727        -0.206584      1.599138     -1.421554
      7.15873     10.67033      7.09112        -0.026189      1.580793      0.116496
      8.90263     12.44313     10.72084        -1.467453      4.492202     -2.623197
      8.85925      7.12222      5.38565         2.058279      1.831883     -0.506309
      8.87184      8.92111      7.12410         1.896016      0.153381     -1.360269
      8.95203     10.68382      8.95441        -2.374497      1.041944     -2.468747
     10.66800     12.46017     12.46884         1.513078      1.304294     -0.186163
     10.75159      7.15429      7.15558        -2.629531     -0.788799     -2.756883
     10.65096      8.89664      8.92297         0.255804      0.245132     -1.207683
     10.62281     10.66414     10.68663         1.887639      1.436812      0.062460
      2.69655      2.64514      2.69144        -0.251775      1.745569      0.518357
      2.67677      4.37299      4.47667        -0.396131      4.062165     -0.629163
      2.69357      6.25223      6.20405        -0.449349      0.414715      0.539371
      2.76623      8.05900      8.07985        -3.693490     -1.843675     -1.730378
      4.51279      2.66319      4.55565        -1.141079      0.871293     -3.785753
      4.42938      4.50273      6.26199         1.440561     -0.793004     -0.984400
      4.51591      6.28797      8.01566        -2.462239     -2.151959      0.238942
      4.41887      7.95184      9.84473         1.967794      2.248143      1.007959
      6.23131      2.69442      6.26987         0.557690      1.006482     -0.114053
      6.17836      4.49509      8.05273         2.522423     -0.884924     -1.780136
      6.27182      6.18050      9.74893        -2.861873      2.001219      2.145179
      6.19698      7.98613     11.56008         1.089608      1.370336      0.702682
      8.01590      2.68572      8.03707         1.142506      0.364188     -0.003178
      8.02513      4.42797      9.82714         0.723465      1.245053     -1.158820
      8.03990      6.29599     11.60021        -0.675500     -1.792754     -2.183128
      8.00272      7.93951     13.32119         2.221733      4.409693      1.620810
      4.45691      4.51753      2.69697         0.454190     -3.754005     -0.357972
      4.40261      6.24931      4.44986         2.607493     -1.774935      1.885183
      4.47502      8.07680      6.27834        -1.108484     -3.342602     -3.123902
      4.47295      9.78521      7.99072        -0.043745      1.375180      1.210810
      6.26121      4.49538      4.48936         0.408303     -1.244297     -1.457361
      6.27505      6.23030      6.26431         0.187307     -0.563740     -1.147535
      6.20846      8.04245      8.06974         0.809442     -0.998860     -2.120084
      6.20556      9.82671      9.78716         2.260983     -0.771479      0.853096
      7.96283      4.42737      6.32682         5.546639      3.878731     -5.356213
      7.99518      6.23883      8.05466         2.294288     -0.304672     -1.225388
      7.95743      8.01211      9.74723         1.267256      1.530952      2.078636
      8.01533      9.77170     11.60629        -0.801584      2.743709      0.473123
      9.90130      4.56767      8.02918        -2.201419     -4.257967     -0.585994
      9.79441      6.18123      9.78156         0.940968      2.402886      2.247856
      9.82620      8.11232     11.57655        -2.132656     -4.496234     -1.606972
      9.81278      9.83626     13.38641        -0.694802     -0.339277     -0.369736
      6.16926      6.25276      2.72703         1.983297      0.026277     -1.354662
      6.24308      8.00485      4.46283        -1.397158      0.826698      0.880949
      6.33329      9.79439      6.18928        -3.410128     -0.848956      1.022463
      6.20177     11.53550      7.98372         2.450241      2.389749      1.348165
      8.01641      6.24224      4.48884         0.734012     -0.283141     -0.561140
      7.98260      8.05667      6.23390         1.355463     -2.273365      0.926740
      8.01080      9.81097      7.99903         1.249102      0.043110      0.750254
      7.98287     11.58143      9.84116         2.741942      1.006150     -1.460309
      9.76458      6.29559      6.27508         1.926624     -1.720809     -2.009848
      9.80328      7.99200      7.90516        -0.866930      1.622718      5.609012
      9.75323      9.76715      9.81279         0.521927      0.745019     -0.077365
      9.79991     11.68680     11.49056         0.137802     -4.872205      4.953474
     11.56351      6.24096      8.01962         2.439307      1.511877      1.032528
     11.60734      8.05441      9.81788        -2.408859     -1.199728     -1.423253
     11.59670      9.83451     11.60405        -2.579583     -2.339838     -2.250960
     11.64269     11.60571     13.34896        -1.595593     -1.154846      0.622311
      8.09112      8.05954      2.70272        -2.864789     -2.315099     -0.100627
      8.05735      9.79935      4.48375        -0.219209     -0.492293     -0.462396
      8.08075     11.57492      6.20113        -1.355434      1.738139      1.213420
      8.10588     13.41426      8.02814        -2.522312     -2.170079     -0.290487
      9.80828      8.05762      4.49732         0.448663     -2.105023      0.561145
      9.83625      9.84075      6.21730        -1.167974     -1.185315      1.480862
      9.84018     11.58314      7.98814        -1.145213      1.031195      1.458291
      9.76215     13.46006      9.79436         2.002339     -4.680598      2.054199
     11.55325      8.08319      6.20364         2.850827     -3.283638      1.802802
     11.51568      9.79965      7.97885         3.193312     -0.466608      2.593844
     11.49575     11.52701      9.76412         2.488472      2.391972      1.033483
     11.59060     13.31920     11.58690         0.375080      1.238091      0.481230
     13.40853      7.97105      8.00629        -0.534096      1.924997      0.769346
     13.38371      9.80910      9.85621        -0.257468     -0.143896     -2.703811
     13.37956     11.55577     11.59098         0.554197      1.086703     -1.121029
     13.39386     13.35175     13.37394         0.595019      1.392058      0.672507
 -----------------------------------------------------------------------------------
    total drift:                               -0.029691     -0.001431     -0.038829


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1143.37398900 eV

  energy  without entropy=    -1143.37398900  energy(sigma->0) =    -1143.37398900



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


    POTLOK:  cpu time      0.0495: real time      0.0498


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


     LOOP+:  cpu time     17.6508: real time     17.7899
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    47388. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :       7575. kBytes
   fftplans                                :       3034. kBytes
   grid                                    :       4952. kBytes
   one-center                              :         98. kBytes
   wavefun                                 :       1729. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       18.760
                            User time (sec):       18.518
                          System time (sec):        0.242
                         Elapsed time (sec):       18.971
  
                   Maximum memory used (kb):      137840.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        21852
                          Major page faults:           56
                 Voluntary context switches:         1193
 
 PROFILE, used timers:     458
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           18.972650                                1   1
    2      splcof                                0.000154                             16   2
    3      splval                                0.000127                            897   2
    4      crpa_reader                           0.000038                              1   2
    5      m_bcast_d                             0.000068                              1   2
    6      inisym                                0.289931                              1   2
    7        posmap                                0.000109                            2   3
    8      m_max_i                               0.000178                             24   2
    9      rad_pot                               0.003321                              8   2
   10        rad_lda_xc                            0.002487                            8   3
   11        rad_gga_xc                            0.000629                            8   3
   12      rad_pot_weight                        0.000002                              4   2
   13      rad_proj                              0.000114                              4   2
   14      rad_aug_charge                        0.000004                              1   2
   15      rad_aug_proj                          0.000002                              2   2
   16      brgrid                                0.000145                              1   2
   17        m_max_i                               0.000044                            3   3
   18      stufak                                0.018131                              1   2
   19      m_sumb_d                              0.000059                              2   2
   20      fft3d                                 0.011207                              1   2
   21        fft3d_mpi                             0.011206                            1   3
   22          fftbrc_plan_mpi                       0.011162                          1   4
   23            dfftw_execute                         0.000445                        3   5
   24            map_forward                           0.010641                        2   5
   25              map_gather                            0.000319                      1   6
   26              m_alltoallv_z                         0.009755                      1   6
   27              map_scatter                           0.000561                      1   6
   28      rspher_all                            0.026688                              2   2
   29      wfinit                                0.153170                              1   2
   30        setwdes                               0.000007                            2   3
   31        m_bcast_z                             0.054463                          360   3
   32        m_sumb_d                              0.000224                           61   3
   33      setdij_                               0.004581                              2   2
   34        m_sumb_d                              0.000435                            2   3
   35      vectorpot                             0.000000                              1   2
   36      proall                                0.091246                              1   2
   37        phaser                                0.000000                            1   3
   38        rpro_isp                              0.091242                            1   3
   39          setwdes                               0.000001                          1   4
   40          fftwav                                0.030259                         30   4
   41            fftwav_mpi                            0.030241                       30   5
   42              fft3d_mpi                             0.020452                     30   6
   43                fftbrc_plan_mpi                       0.017459                   30   7
   44                  dfftw_execute                         0.010218                 90   8
   45                  map_forward                           0.006130                 60   8
   46                    map_gather                            0.001059               30   9
   47                    m_alltoallv_z                         0.001515               30   9
   48                    map_scatter                           0.001584               30   9
   49          rpromu                                0.060874                          8   4
   50            rpromu_gemm                           0.016147                     1024   5
   51            m_sumb_d                              0.001046                       30   5
   52      orthch                                0.020340                              1   2
   53        setwdes                               0.000001                            1   3
   54        overl                                 0.000201                            1   3
   55        redis_proj                            0.003196                            3   3
   56          m_alltoall_d                          0.003146                         90   4
   57        redis_pw                              0.003347                            2   3
   58          m_alltoall_d                          0.003084                         60   4
   59        orth1                                 0.003793                           15   3
   60        m_sumb_d                              0.001714                            1   3
   61        choleski                              0.002849                            1   3
   62        lincom                                0.004929                            1   3
   63      redis_pw_over_bands                   0.000000                              1   2
   64      kpar_sync_all                         0.000000                              1   2
   65      ewald_reciprocal_space                0.024403                              1   2
   66        splcof                                0.000077                            1   3
   67        m_sumb_d                              0.002437                            3   3
   68      ewald_real_space                      0.025786                              1   2
   69        splcof                                0.000076                            1   3
   70        m_sumb_d                              0.000847                            3   3
   71      ewald_self_correction                 0.000000                              1   2
   72      ewald_homogeneous_background          0.000001                              1   2
   73      elmin                                16.213809                              1   2
   74        potlok                                0.307725                            9   3
   75          fft3d                                 0.115017                        117   4
   76            fft3d_mpi                             0.114929                      117   5
   77              fftbrc_plan_mpi                       0.109931                    117   6
   78                dfftw_execute                         0.042443                  351   7
   79                map_forward                           0.033149                  126   7
   80                  map_gather                            0.007499                 72   8
   81                  m_alltoallv_z                         0.016816                 72   8
   82                  map_scatter                           0.008640                 72   8
   83                map_backward                          0.029591                  108   7
   84                  map_gather                            0.009045                 54   8
   85                  m_alltoallv_z                         0.014272                 54   8
   86                  map_scatter                           0.006130                 54   8
   87          m_sumb_d                              0.001490                         63   4
   88          m_max_i                               0.000760                          9   4
   89          pothar                                0.003012                          9   4
   90            pothar_                               0.003004                        9   5
   91              m_sumb_d                              0.000233                      9   6
   92          potion                                0.008759                          9   4
   93            potion_                               0.008750                        9   5
   94          m_bcast_d                             0.006745                          9   4
   95        vectorpot                             0.000004                            9   3
   96        setdij_                               0.021502                            9   3
   97          m_sumb_d                              0.002070                          9   4
   98        set_dd_magatom                        0.000001                            9   3
   99        set_dd_paw                            0.063781                            9   3
  100          set_rsgf_all                          0.000002                          9   4
  101          rad_aug_charge                        0.000190                         45   4
  102          rad_pot                               0.041119                         90   4
  103            rad_lda_xc                            0.029085                       90   5
  104            rad_gga_xc                            0.007047                       90   5
  105          rad_pot_weight                        0.000262                         90   4
  106          rad_proj                              0.002591                         90   4
  107          rad_aug_proj                          0.000331                         45   4
  108          m_sumb_d                              0.012215                         63   4
  109        eddav                                15.544581                           13   3
  110          initialization                        0.004375                         13   4
  111            setwdes                               0.000008                       13   5
  112            m_sumb_d                              0.000086                       13   5
  113          selectwav                             0.032451                         13   4
  114            setwdes                               0.000012                       13   5
  115            phaser                                0.000002                       13   5
  116            redis_proj                            0.004697                       13   5
  117              m_alltoall_d                          0.004501                    390   6
  118            redis_pw                              0.023381                       13   5
  119              m_alltoall_d                          0.021836                    390   6
  120          newband                               0.715922                       1275   4
  121            w1_copy                               0.018131                      780   5
  122            redis_pw                              0.026104                      390   5
  123              m_alltoall_d                          0.023038                    390   6
  124            redis_proj                            0.005779                      390   5
  125              m_alltoall_d                          0.005025                    390   6
  126            fftwav_w1                             0.520795                      390   5
  127              fftwav                                0.520231                    390   6
  128                fftwav_mpi                            0.519864                  390   7
  129                  fft3d_mpi                             0.289792                390   8
  130                    fftbrc_plan_mpi                       0.245741              390   9
  131                      dfftw_execute                         0.135328           1170  10
  132                      map_forward                           0.092207            780  10
  133                        map_gather                            0.025283          390  11
  134                        m_alltoallv_z                         0.021144          390  11
  135                        map_scatter                           0.019702          390  11
  136            eccp                                  0.128853                      390   5
  137              m_sumb_d                              0.003841                    390   6
  138            truncate_high_frequency_w1            0.000094                      390   5
  139            setup_precond                         0.012010                      390   5
  140              m_sumb_d                              0.001216                    390   6
  141          m_sumb_d                              0.006575                        403   4
  142          intraband_opt                         7.033342                       1262   4
  143            hamiltmu                              6.683176                     1262   5
  144              vhamil                                1.088410                   1262   6
  145              raccmu_                               4.745978                   1262   6
  146                overl1                                0.058677                 1262   7
  147                racc0                                 4.680292                 1262   7
  148                  m_sumb_d                              0.074178               1262   8
  149              kinhamil                              0.837066                   1262   6
  150                fftext                                0.808917                 1262   7
  151                  fft3d                                 0.776744               1262   8
  152                    fft3d_mpi                             0.775625             1262   9
  153                      fftbrc_plan_mpi                       0.652933           1262  10
  154                        dfftw_execute                         0.428822         3786  11
  155                        map_backward                          0.175517         2524  11
  156                          map_gather                            0.061856       1262  12
  157                          m_alltoallv_z                         0.073292       1262  12
  158                          map_scatter                           0.036916       1262  12
  159            overl                                 0.013046                     1262   5
  160            redis_proj                            0.067687                     1262   5
  161              m_alltoall_d                          0.064338                   1262   6
  162            truncate_high_frequency_w1            0.000280                     1262   5
  163            pw_norm_with_metric                   0.025065                     1262   5
  164              m_sumb_d                              0.008051                   1262   6
  165            w1_copy                               0.010899                     1262   5
  166            redis_pw                              0.107461                     1262   5
  167              m_alltoall_d                          0.098106                   1262   6
  168            orth1                                 0.106004                     2524   5
  169          cham_setup                            0.064312                       1262   4
  170            m_sumb_d                              0.061215                     2524   5
  171          lapack                                0.292464                       1262   4
  172          m_bcast_d                             0.060670                       3786   4
  173          precond                               4.469426                        872   4
  174            apply_precond                         0.010672                      872   5
  175            fftwav_w1                             1.091592                      872   5
  176              fftwav                                1.090427                    872   6
  177                fftwav_mpi                            1.089614                  872   7
  178                  fft3d_mpi                             0.613910                872   8
  179                    fftbrc_plan_mpi                       0.513956              872   9
  180                      dfftw_execute                         0.301600           2616  10
  181                      map_forward                           0.176725           1744  10
  182                        map_gather                            0.033740          872  11
  183                        m_alltoallv_z                         0.040217          872  11
  184                        map_scatter                           0.044063          872  11
  185            w1_projall                            3.193851                      872   5
  186              rpro1                                 3.190519                    872   6
  187                m_sumb_d                              0.038960                  872   7
  188            cnormn                                0.039901                      872   5
  189              m_sumb_d                              0.009731                    872   6
  190            w1_copy                               0.012747                      872   5
  191            redis_pw                              0.080412                      872   5
  192              m_alltoall_d                          0.074342                    872   6
  193            redis_proj                            0.024868                     1744   5
  194              m_alltoall_d                          0.022346                   1744   6
  195            overl                                 0.007030                      872   5
  196          overlap                               2.170625                        872   4
  197            orth1                                 0.663376                      872   5
  198            m_sumb_d                              0.086348                      872   5
  199            ggemm                                 0.389906                      872   5
  200            w1_copy                               0.013336                      872   5
  201            redis_pw                              0.080516                      872   5
  202              m_alltoall_d                          0.073647                    872   6
  203            redis_proj                            0.013256                      872   5
  204              m_alltoall_d                          0.011812                    872   6
  205            fftwav_w1                             0.911883                      872   5
  206              fftwav                                0.910639                    872   6
  207                fftwav_mpi                            0.909815                  872   7
  208                  fft3d_mpi                             0.618207                872   8
  209                    fftbrc_plan_mpi                       0.518680              872   9
  210                      dfftw_execute                         0.299853           2616  10
  211                      map_forward                           0.179431           1744  10
  212                        map_gather                            0.034555          872  11
  213                        m_alltoallv_z                         0.045384          872  11
  214                        map_scatter                           0.044042          872  11
  215          ggemm                                 0.045613                        780   4
  216          orth1                                 0.178369                        390   4
  217          subrot                                0.421960                         13   4
  218            m_sumb_d                              0.041806                       26   5
  219            pdssyex_zheevx                        0.263410                       13   5
  220              fermat_razor                          0.000007                      1   6
  221            lincom                                0.115727                       13   5
  222          redis_proj                            0.005243                         13   4
  223            m_alltoall_d                          0.004998                      390   5
  224          redis_pw                              0.023651                         13   4
  225            m_alltoall_d                          0.021924                      390   5
  226        setwdes                               0.000005                           13   3
  227        m_sumb_d                              0.000457                           41   3
  228        densta                                0.001652                           13   3
  229          m_sumb_d                              0.000707                        107   4
  230          setwdes                               0.000002                         13   4
  231        set_charge                            0.227842                            8   3
  232          soft_charge                           0.193785                          8   4
  233            setwdes                               0.000024                       16   5
  234            fftwav_w1                             0.146071                      192   5
  235              fftwav                                0.145949                    192   6
  236                fftwav_mpi                            0.145843                  192   7
  237                  fft3d_mpi                             0.124569                192   8
  238                    fftbrc_plan_mpi                       0.105392              192   9
  239                      dfftw_execute                         0.066297            576  10
  240                      map_forward                           0.034355            384  10
  241                        map_gather                            0.004615          192  11
  242                        m_alltoallv_z                         0.008298          192  11
  243                        map_scatter                           0.009366          192  11
  244            pw_charge                             0.030064                      192   5
  245            m_sumb_d                              0.007204                        8   5
  246            fft_gq                                0.005895                        8   5
  247              fft3d                                 0.005507                      8   6
  248                fft3d_mpi                             0.005502                    8   7
  249                  fftbrc_plan_mpi                       0.005184                  8   8
  250                    dfftw_execute                         0.001609               24   9
  251                    map_backward                          0.003210               16   9
  252                      map_gather                            0.001099             16  10
  253                      m_alltoallv_z                         0.001754             16  10
  254                      map_scatter                           0.000296             16  10
  255          depsum                                0.002292                          8   4
  256            m_sumb_d                              0.000644                        8   5
  257          augmentation_charge                   0.030622                          8   4
  258            m_sumb_d                              0.000384                        8   5
  259            fft3d                                 0.009592                        8   5
  260              fft3d_mpi                             0.009586                      8   6
  261                fftbrc_plan_mpi                       0.009280                    8   7
  262                  dfftw_execute                         0.003509                 24   8
  263                  map_backward                          0.005222                 16   8
  264                    map_gather                            0.001254                8   9
  265                    m_alltoallv_z                         0.002648                8   9
  266                    map_scatter                           0.001287                8   9
  267        brmix                                 0.016915                            8   3
  268          m_max_i                               0.000125                          8   4
  269          m_sumb_d                              0.000374                         48   4
  270          brpre                                 0.000337                          8   4
  271          setg0                                 0.004580                          9   4
  272          broyd                                 0.003215                          8   4
  273            m_sumb_d                              0.000665                       78   5
  274            brsav                                 0.000296                       69   5
  275            brget                                 0.000853                      206   5
  276        bandgap                               0.000514                            1   3
  277      rotate_active_occupied_orbital        0.000000                              1   2
  278      force_and_stress                      1.503329                              1   2
  279        set_charge                            0.029231                            1   3
  280          soft_charge                           0.024983                          1   4
  281            setwdes                               0.000002                        2   5
  282            fftwav_w1                             0.018472                       24   5
  283              fftwav                                0.018454                     24   6
  284                fftwav_mpi                            0.018441                   24   7
  285                  fft3d_mpi                             0.015569                 24   8
  286                    fftbrc_plan_mpi                       0.013188               24   9
  287                      dfftw_execute                         0.008239             72  10
  288                      map_forward                           0.004282             48  10
  289                        map_gather                            0.000613           24  11
  290                        m_alltoallv_z                         0.000975           24  11
  291                        map_scatter                           0.001168           24  11
  292            pw_charge                             0.003805                       24   5
  293            m_sumb_d                              0.000915                        1   5
  294            fft_gq                                0.000738                        1   5
  295              fft3d                                 0.000668                      1   6
  296                fft3d_mpi                             0.000667                    1   7
  297                  fftbrc_plan_mpi                       0.000628                  1   8
  298                    dfftw_execute                         0.000197                3   9
  299                    map_backward                          0.000381                2   9
  300                      map_gather                            0.000116              2  10
  301                      m_alltoallv_z                         0.000201              2  10
  302                      map_scatter                           0.000059              2  10
  303          depsum                                0.000290                          1   4
  304            m_sumb_d                              0.000074                        1   5
  305          augmentation_charge                   0.003819                          1   4
  306            m_sumb_d                              0.000047                        1   5
  307            fft3d                                 0.001181                        1   5
  308              fft3d_mpi                             0.001180                      1   6
  309                fftbrc_plan_mpi                       0.001146                    1   7
  310                  dfftw_execute                         0.000432                  3   8
  311                  map_backward                          0.000641                  2   8
  312                    map_gather                            0.000159                1   9
  313                    m_alltoallv_z                         0.000308                1   9
  314                    map_scatter                           0.000171                1   9
  315        forloc                                0.030087                            1   3
  316          m_sumb_d                              0.000176                          1   4
  317        fornlr                                0.334966                            1   3
  318          rspher_all                            0.070744                          3   4
  319          phaser                                0.000000                          3   4
  320          rpro_isp                              0.262696                          3   4
  321            setwdes                               0.000009                        3   5
  322            fftwav                                0.094908                       90   5
  323              fftwav_mpi                            0.094852                     90   6
  324                fft3d_mpi                             0.062694                   90   7
  325                  fftbrc_plan_mpi                       0.053751                 90   8
  326                    dfftw_execute                         0.030612              270   9
  327                    map_forward                           0.019401              180   9
  328                      map_gather                            0.003530             90  10
  329                      m_alltoallv_z                         0.005164             90  10
  330                      map_scatter                           0.004876             90  10
  331            rpromu                                0.165978                       24   5
  332              rpromu_gemm                           0.045425                   3072   6
  333              m_sumb_d                              0.001920                     90   6
  334          m_sumb_d                              0.000019                          1   4
  335        fordep                                0.012926                            1   3
  336          setdij_                               0.012853                          6   4
  337            m_sumb_d                              0.001246                        6   5
  338          m_sumb_d                              0.000004                          1   4
  339        setdij_                               0.045836                           20   3
  340          m_sumb_d                              0.003703                         20   4
  341        set_dd_magatom                        0.000000                            1   3
  342        set_dd_paw                            0.006952                            1   3
  343          set_rsgf_all                          0.000000                          1   4
  344          rad_aug_charge                        0.000017                          5   4
  345          rad_pot                               0.004537                         10   4
  346            rad_lda_xc                            0.003224                       10   5
  347            rad_gga_xc                            0.000777                       10   5
  348          rad_pot_weight                        0.000029                         10   4
  349          rad_proj                              0.000288                         10   4
  350          rad_aug_proj                          0.000037                          5   4
  351          m_sumb_d                              0.001311                          7   4
  352        strkin                                0.001162                            1   3
  353          m_sumb_d                              0.000016                          1   4
  354        strelo                                0.002113                            1   3
  355          potion                                0.000991                          1   4
  356            potion_                               0.000990                        1   5
  357          m_sumb_d                              0.000029                          2   4
  358        strnlr                                0.933716                            1   3
  359          rspher_all                            0.201332                          9   4
  360          phaser                                0.000001                          9   4
  361          rpro_isp                              0.728451                          9   4
  362            setwdes                               0.000018                        9   5
  363            fftwav                                0.278848                      270   5
  364              fftwav_mpi                            0.278680                    270   6
  365                fft3d_mpi                             0.184719                  270   7
  366                  fftbrc_plan_mpi                       0.158227                270   8
  367                    dfftw_execute                         0.091347              810   9
  368                    map_forward                           0.056422              540   9
  369                      map_gather                            0.010236            270  10
  370                      m_alltoallv_z                         0.014498            270  10
  371                      map_scatter                           0.014461            270  10
  372            rpromu                                0.444328                       72   5
  373              rpromu_gemm                           0.126176                   9216   6
  374              m_sumb_d                              0.007027                    270   6
  375          m_sumb_d                              0.000012                          1   4
  376        m_sumb_d                              0.000002                            1   3
  377        potxc                                 0.029783                            1   3
  378          fft3d                                 0.010680                         11   4
  379            fft3d_mpi                             0.010672                       11   5
  380              fftbrc_plan_mpi                       0.010202                     11   6
  381                dfftw_execute                         0.004177                   33   7
  382                map_forward                           0.002578                   10   7
  383                  map_gather                            0.000592                  5   8
  384                  m_alltoallv_z                         0.001290                  5   8
  385                  map_scatter                           0.000683                  5   8
  386                map_backward                          0.002976                   12   7
  387                  map_gather                            0.000975                  6   8
  388                  m_alltoallv_z                         0.001360                  6   8
  389                  map_scatter                           0.000625                  6   8
  390          m_sumb_d                              0.000068                          5   4
  391          m_max_i                               0.000093                          1   4
  392        forhar                                0.060800                            2   3
  393          m_sumb_d                              0.000265                          2   4
  394        strehar                               0.002317                            1   3
  395          m_sumb_d                              0.000032                          1   4
  396        chggra                                0.007476                            1   3
  397          fft3d                                 0.003222                          3   4
  398            fft3d_mpi                             0.003219                        3   5
  399              fftbrc_plan_mpi                       0.003093                      3   6
  400                dfftw_execute                         0.001140                    9   7
  401                map_backward                          0.000436                    2   7
  402                  map_gather                            0.000122                  1   8
  403                  m_alltoallv_z                         0.000208                  1   8
  404                  map_scatter                           0.000103                  1   8
  405                map_forward                           0.001388                    4   7
  406                  map_gather                            0.000407                  2   8
  407                  m_alltoallv_z                         0.000669                  2   8
  408                  map_scatter                           0.000306                  2   8
  409          m_max_i                               0.000012                          1   4
  410          m_sumb_d                              0.000013                          2   4
  411          pothar                                0.000311                          1   4
  412            pothar_                               0.000309                        1   5
  413              m_sumb_d                              0.000015                      1   6
  414        brmix                                 0.002462                            1   3
  415          m_max_i                               0.000009                          1   4
  416          m_sumb_d                              0.000076                          6   4
  417          brpre                                 0.000044                          1   4
  418          setg0                                 0.000540                          1   4
  419          broyd                                 0.000696                          1   4
  420            m_sumb_d                              0.000093                       15   5
  421            brget                                 0.000247                       49   5
  422            brsav                                 0.000048                       13   5
  423        m_bcast_d                             0.000035                            2   3
  424      potlok                                0.034237                              1   2
  425        fft3d                                 0.012458                           13   3
  426          fft3d_mpi                             0.012448                         13   4
  427            fftbrc_plan_mpi                       0.011885                       13   5
  428              dfftw_execute                         0.004709                     39   6
  429              map_forward                           0.003582                     14   6
  430                map_gather                            0.000710                    8   7
  431                m_alltoallv_z                         0.001717                    8   7
  432                map_scatter                           0.001132                    8   7
  433              map_backward                          0.003037                     12   6
  434                map_gather                            0.000991                    6   7
  435                m_alltoallv_z                         0.001391                    6   7
  436                map_scatter                           0.000639                    6   7
  437        m_sumb_d                              0.000173                            7   3
  438        m_max_i                               0.000012                            1   3
  439        pothar                                0.000345                            1   3
  440          pothar_                               0.000344                          1   4
  441            m_sumb_d                              0.000029                        1   5
  442        potion                                0.000972                            1   3
  443          potion_                               0.000971                          1   4
  444        m_bcast_d                             0.000750                            1   3
  445      set_dd_magatom                        0.000000                              1   2
  446      set_dd_paw                            0.007091                              1   2
  447        set_rsgf_all                          0.000000                            1   3
  448        rad_aug_charge                        0.000018                            5   3
  449        rad_pot                               0.004539                           10   3
  450          rad_lda_xc                            0.003220                         10   4
  451          rad_gga_xc                            0.000782                         10   4
  452        rad_pot_weight                        0.000029                           10   3
  453        rad_proj                              0.000289                           10   3
  454        rad_aug_proj                          0.000037                            5   3
  455        m_sumb_d                              0.001381                            7   3
  456      densta                                0.000121                              1   2
  457        m_sumb_d                              0.000052                            5   3
  458        setwdes                               0.000000                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 racc0                                   4.606113        1262
 rpro1                                   3.151559         872
 dfftw_execute                           1.430977       12495
 fftwav_mpi                              1.157440        2740
 vhamil                                  1.088410        1262
 orth1                                   0.951543        3801
 total_time                              0.544366           1
 rpromu                                  0.473440         104
 ggemm                                   0.435518        1652
 fft3d_mpi                               0.433106        4165
 m_alltoall_d                            0.432142        9374
 m_sumb_d                                0.383910        9886
 rspher_all                              0.298765          14
 lapack                                  0.292464        1262
 inisym                                  0.289822           1
 pdssyex_zheevx                          0.263403          13
 m_alltoallv_z                           0.262876        4184
 map_gather                              0.198776        4184
 map_scatter                             0.196810        4184
 potlok                                  0.191470          10
 rpromu_gemm                             0.187747       13312
 map_forward                             0.179108        5636
 fftbrc_plan_mpi                         0.169559        4165
 eccp                                    0.125012         390
 lincom                                  0.120656          14
 wfinit                                  0.098476           1
 setdij_                                 0.077318          37
 m_bcast_d                               0.068268        3799
 forhar                                  0.060535           2
 overl1                                  0.058677        1262
 w1_copy                                 0.055113        3786
 m_bcast_z                               0.054463         360
 rad_lda_xc                              0.038017         118
 pw_charge                               0.033869         216
 fftext                                  0.032173        1262
 cnormn                                  0.030170         872
 forloc                                  0.029912           1
 redis_pw                                0.028894        3424
 elmin                                   0.028830           1
 kinhamil                                0.028149        1262
 ewald_real_space                        0.024863           1
 augmentation_charge                     0.023239           9
 ewald_reciprocal_space                  0.021888           1
 overl                                   0.020277        2135
 intraband_opt                           0.019723        1262
 eddav                                   0.019582          13
 potxc                                   0.018942           1
 stufak                                  0.018131           1
 pw_norm_with_metric                     0.017014        1262
 overlap                                 0.012006         872
 hamiltmu                                0.011722        1262
 setup_precond                           0.010794         390
 potion_                                 0.010712          11
 apply_precond                           0.010672         872
 brmix                                   0.009380           9
 rad_gga_xc                              0.009235         118
 set_dd_paw                              0.008603          11
 redis_proj                              0.008561        4297
 precond                                 0.008353         872
 rpro_isp                                0.007167          13
 raccmu_                                 0.007009        1262
 rad_pot                                 0.006264         118
 soft_charge                             0.005578           9
 setg0                                   0.005120          10
 selectwav                               0.004359          13
 initialization                          0.004281          13
 newband                                 0.004157        1275
 strnlr                                  0.003920           1
 chggra                                  0.003920           1
 map_backward                            0.003733        2694
 force_and_stress                        0.003464           1
 pothar_                                 0.003380          11
 w1_projall                              0.003332         872
 rad_proj                                0.003282         114
 fftwav_w1                               0.003112        2350
 cham_setup                              0.003097        1262
 choleski                                0.002849           1
 fftwav                                  0.002365        2740
 strehar                                 0.002285           1
 depsum                                  0.001864           9
 broyd                                   0.001709           9
 fornlr                                  0.001507           1
 set_charge                              0.001280           9
 fft3d                                   0.001240        1425
 m_max_i                                 0.001234          48
 strkin                                  0.001146           1
 brget                                   0.001099         255
 strelo                                  0.001093           1
 subrot                                  0.001017          13
 densta                                  0.001011          14
 bandgap                                 0.000514           1
 fft_gq                                  0.000458           9
 rad_aug_proj                            0.000407          57
 brpre                                   0.000381           9
 truncate_high_frequency_w1              0.000373        1652
 brsav                                   0.000344          82
 rad_pot_weight                          0.000321         114
 orthch                                  0.000309           1
 splcof                                  0.000307          18
 rad_aug_charge                          0.000228          56
 splval                                  0.000127         897
 posmap                                  0.000109           2
 brgrid                                  0.000101           1
 setwdes                                 0.000089          87
 fordep                                  0.000068           1
 crpa_reader                             0.000038           1
 pothar                                  0.000010          11
 potion                                  0.000010          11
 fermat_razor                            0.000007           1
 vectorpot                               0.000004          10
 phaser                                  0.000003          26
 proall                                  0.000003           1
 set_rsgf_all                            0.000003          11
 ewald_homogeneous_background            0.000001           1
 set_dd_magatom                          0.000001          11
 kpar_sync_all                           0.000000           1
 redis_pw_over_bands                     0.000000           1
 rotate_active_occupied_orbital          0.000000           1
 ewald_self_correction                   0.000000           1
 ---------------------------------------------------------------
  summed up times    18.972649576142430     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             18.972650           1
 elmin                                  16.213809           1
 eddav                                  15.544581          13
 intraband_opt                           7.033342        1262
 hamiltmu                                6.683176        1262
 raccmu_                                 4.745978        1262
 racc0                                   4.680292        1262
 precond                                 4.469426         872
 w1_projall                              3.193851         872
 rpro1                                   3.190519         872
 fftwav                                  3.089715        2740
 fftwav_mpi                              3.087351        2740
 fft3d_mpi                               2.874945        4165
 fftwav_w1                               2.688813        2350
 fftbrc_plan_mpi                         2.441839        4165
 overlap                                 2.170625         872
 force_and_stress                        1.503329           1
 dfftw_execute                           1.430977       12495
 vhamil                                  1.088410        1262
 rpro_isp                                1.082389          13
 orth1                                   0.951543        3801
 fft3d                                   0.946274        1425
 strnlr                                  0.933716           1
 kinhamil                                0.837066        1262
 fftext                                  0.808917        1262
 newband                                 0.715922        1275
 rpromu                                  0.671180         104
 map_forward                             0.620292        5636
 ggemm                                   0.435518        1652
 m_alltoall_d                            0.432142        9374
 subrot                                  0.421960          13
 m_sumb_d                                0.383910        9886
 redis_pw                                0.344872        3424
 potlok                                  0.341963          10
 fornlr                                  0.334966           1
 rspher_all                              0.298765          14
 lapack                                  0.292464        1262
 inisym                                  0.289931           1
 pdssyex_zheevx                          0.263410          13
 m_alltoallv_z                           0.262876        4184
 set_charge                              0.257073           9
 map_backward                            0.221011        2694
 soft_charge                             0.218769           9
 map_gather                              0.198776        4184
 map_scatter                             0.196810        4184
 rpromu_gemm                             0.187747       13312
 wfinit                                  0.153170           1
 eccp                                    0.128853         390
 redis_proj                              0.124726        4297
 lincom                                  0.120656          14
 proall                                  0.091246           1
 setdij_                                 0.084773          37
 set_dd_paw                              0.077823          11
 m_bcast_d                               0.068268        3799
 cham_setup                              0.064312        1262
 forhar                                  0.060800           2
 overl1                                  0.058677        1262
 w1_copy                                 0.055113        3786
 m_bcast_z                               0.054463         360
 rad_pot                                 0.053515         118
 cnormn                                  0.039901         872
 rad_lda_xc                              0.038017         118
 augmentation_charge                     0.034442           9
 pw_charge                               0.033869         216
 selectwav                               0.032451          13
 forloc                                  0.030087           1
 potxc                                   0.029783           1
 ewald_real_space                        0.025786           1
 pw_norm_with_metric                     0.025065        1262
 ewald_reciprocal_space                  0.024403           1
 orthch                                  0.020340           1
 overl                                   0.020277        2135
 brmix                                   0.019377           9
 stufak                                  0.018131           1
 fordep                                  0.012926           1
 setup_precond                           0.012010         390
 potion                                  0.010722          11
 potion_                                 0.010712          11
 apply_precond                           0.010672         872
 rad_gga_xc                              0.009235         118
 chggra                                  0.007476           1
 fft_gq                                  0.006633           9
 setg0                                   0.005120          10
 initialization                          0.004375          13
 broyd                                   0.003911           9
 pothar                                  0.003668          11
 pothar_                                 0.003658          11
 rad_proj                                0.003282         114
 choleski                                0.002849           1
 depsum                                  0.002582           9
 strehar                                 0.002317           1
 strelo                                  0.002113           1
 densta                                  0.001773          14
 m_max_i                                 0.001234          48
 strkin                                  0.001162           1
 brget                                   0.001099         255
 bandgap                                 0.000514           1
 rad_aug_proj                            0.000407          57
 brpre                                   0.000381           9
 truncate_high_frequency_w1              0.000373        1652
 brsav                                   0.000344          82
 rad_pot_weight                          0.000321         114
 splcof                                  0.000307          18
 rad_aug_charge                          0.000228          56
 brgrid                                  0.000145           1
 splval                                  0.000127         897
 posmap                                  0.000109           2
 setwdes                                 0.000089          87
 crpa_reader                             0.000038           1
 fermat_razor                            0.000007           1
 vectorpot                               0.000004          10
 phaser                                  0.000003          26
 set_rsgf_all                            0.000003          11
 ewald_homogeneous_background            0.000001           1
 set_dd_magatom                          0.000001          11
 kpar_sync_all                           0.000000           1
 redis_pw_over_bands                     0.000000           1
 rotate_active_occupied_orbital          0.000000           1
 ewald_self_correction                   0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.042279  0.016163  0.002440  0.002389 seconds
Profiling took   0.039845 seconds
