

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




----------------------------------------- Iteration   47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.14: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.87: real time    0.87
  RMM-DIIS:  cpu time    3.02: real time    3.02
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.33: real time    4.33

 eigenvalue-minimisations  :   975
 total energy-change (2. order) : 0.1713533E-03  (-0.3711162E-04)
 number of electron     320.9999988 magnetization 
 augmentation part       -1.5050530 magnetization 

 Broyden mixing:
  rms(total) = 0.39455E-02    rms(broyden)= 0.39437E-02
  rms(prec ) = 0.48547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  2.3025  1.2241  0.9866  0.5875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8311.90724038
  -Hartree energ DENC   =     -1386.26219836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.88133408
  PAW double counting   =     28658.55262694   -28575.20794620
  entropy T*S    EENTRO =        -0.04699874
  eigenvalues    EBANDS =      -399.11019551
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -684.73088789 eV

  energy without entropy =     -684.68388914  energy(sigma->0) =     -684.71522164


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




----------------------------------------- Iteration   47(   6)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.87: real time    0.87
  RMM-DIIS:  cpu time    2.23: real time    2.23
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.38: real time    3.38

 eigenvalue-minimisations  :   647
 total energy-change (2. order) : 0.1114990E-05  (-0.7538331E-06)
 number of electron     320.9999988 magnetization 
 augmentation part       -1.5050530 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8311.90724038
  -Hartree energ DENC   =     -1386.27084439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.88218392
  PAW double counting   =     28659.98116351   -28576.63669817
  entropy T*S    EENTRO =        -0.04697915
  eigenvalues    EBANDS =      -399.10220239
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -684.73088677 eV

  energy without entropy =     -684.68390762  energy(sigma->0) =     -684.71522706


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -26.6307       2 -27.9767       3 -27.8062       4 -26.8227       5 -26.9849
       6 -26.8856       7 -26.9264       8 -26.9058       9 -26.7997      10 -27.4797
      11 -27.3042      12 -27.9120      13 -26.8994      14 -27.1356      15 -26.8156
      16 -27.5221      17 -26.3778      18 -26.9368      19 -26.4818      20 -27.6435
      21 -27.6918      22 -26.4043      23 -27.5040      24 -27.6484      25 -26.9880
      26 -27.2624      27 -27.1025      28 -27.1406      29 -27.7065      30 -26.8918
      31 -27.7551      32 -27.6591      33 -26.8408      34 -27.5293      35 -27.0053
      36 -26.6923      37 -27.5484      38 -27.4866      39 -26.9451      40 -27.1989
      41 -27.7766      42 -27.3287      43 -27.7717      44 -27.5593      45 -27.2347
      46 -27.2191      47 -27.4730      48 -27.3657      49 -26.9788      50 -26.0345
      51 -26.2197      52 -27.6090      53 -26.4351      54 -26.3560      55 -26.9209
      56 -26.2477      57 -26.0399      58 -26.0634      59 -25.8577      60 -26.5070
      61 -26.5093      62 -27.0797      63 -26.4717      64 -27.1183      65 -27.1402
      66 -26.2155      67 -27.1305      68 -26.4639      69 -26.4735      70 -26.9702
      71 -26.2683      72 -26.6456      73 -26.7285      74 -26.8977      75 -26.6305
      76 -26.8849      77 -26.7911      78 -27.2652      79 -26.9613      80 -26.7144
      81 -27.0011      82 -26.8022      83 -26.9136      84 -27.2904      85 -28.2881
      86 -28.3713      87 -28.2249      88 -28.3409      89 -28.3550      90 -28.5696
      91 -27.5360      92 -27.5572      93 -28.0188      94 -27.7013      95 -27.6384
      96 -27.4948      97 -28.2486      98 -28.5688      99 -28.1849     100 -28.9035
     101 -28.9601     102 -27.6218     103 -26.4136     104 -30.2012     105 -27.9300
     106 -28.2392     107 -27.8773
 
 
 
 E-fermi :   4.8441     XC(G=0): -11.0937     alpha+bet :-14.0211


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9130      2.00000
      2     -11.0719      2.00000
      3      -9.9870      2.00000
      4      -9.8916      2.00000
      5      -9.4877      2.00000
      6      -9.4578      2.00000
      7      -9.2972      2.00000
      8      -9.0922      2.00000
      9      -8.9594      2.00000
     10      -8.8778      2.00000
     11      -8.5834      2.00000
     12      -8.2433      2.00000
     13      -7.8189      2.00000
     14      -7.5412      2.00000
     15      -7.3162      2.00000
     16      -7.1757      2.00000
     17      -7.0372      2.00000
     18      -6.9250      2.00000
     19      -6.7206      2.00000
     20      -6.5603      2.00000
     21      -6.3647      2.00000
     22      -6.3277      2.00000
     23      -6.1067      2.00000
     24      -5.9021      2.00000
     25      -5.8217      2.00000
     26      -5.7162      2.00000
     27      -5.6225      2.00000
     28      -5.5232      2.00000
     29      -5.4372      2.00000
     30      -5.3977      2.00000
     31      -5.3043      2.00000
     32      -5.1080      2.00000
     33      -5.0111      2.00000
     34      -4.9708      2.00000
     35      -4.8378      2.00000
     36      -4.7946      2.00000
     37      -4.6743      2.00000
     38      -4.5522      2.00000
     39      -4.3474      2.00000
     40      -4.2723      2.00000
     41      -4.1011      2.00000
     42      -3.9992      2.00000
     43      -3.8515      2.00000
     44      -3.7483      2.00000
     45      -3.6473      2.00000
     46      -3.4984      2.00000
     47      -3.3213      2.00000
     48      -3.2662      2.00000
     49      -3.1499      2.00000
     50      -3.0518      2.00000
     51      -2.9913      2.00000
     52      -2.8445      2.00000
     53      -2.8132      2.00000
     54      -2.7620      2.00000
     55      -2.6034      2.00000
     56      -2.5734      2.00000
     57      -2.4860      2.00000
     58      -2.3648      2.00000
     59      -2.2965      2.00000
     60      -2.2317      2.00000
     61      -2.1038      2.00000
     62      -2.0140      2.00000
     63      -1.8095      2.00000
     64      -1.6531      2.00000
     65      -1.5842      2.00000
     66      -1.5673      2.00000
     67      -1.5115      2.00000
     68      -1.3723      2.00000
     69      -1.2975      2.00000
     70      -1.1629      2.00000
     71      -1.1359      2.00000
     72      -1.0343      2.00000
     73      -0.8995      2.00000
     74      -0.7662      2.00000
     75      -0.7441      2.00000
     76      -0.6797      2.00000
     77      -0.6457      2.00000
     78      -0.5941      2.00000
     79      -0.4805      2.00000
     80      -0.4394      2.00000
     81      -0.3405      2.00000
     82      -0.2586      2.00000
     83      -0.2204      2.00000
     84      -0.1918      2.00000
     85      -0.0891      2.00000
     86      -0.0019      2.00000
     87       0.0139      2.00000
     88       0.0392      2.00000
     89       0.1123      2.00000
     90       0.1621      2.00000
     91       0.2040      2.00000
     92       0.2961      2.00000
     93       0.3711      2.00000
     94       0.4360      2.00000
     95       0.5113      2.00000
     96       0.5522      2.00000
     97       0.6624      2.00000
     98       0.7253      2.00000
     99       0.8357      2.00000
    100       0.8588      2.00000
    101       0.8860      2.00000
    102       0.9457      2.00000
    103       1.0069      2.00000
    104       1.0319      2.00000
    105       1.1017      2.00000
    106       1.1300      2.00000
    107       1.1523      2.00000
    108       1.2589      2.00000
    109       1.3031      2.00000
    110       1.4069      2.00000
    111       1.4571      2.00000
    112       1.5042      2.00000
    113       1.5192      2.00000
    114       1.6715      2.00000
    115       1.6863      2.00000
    116       1.7573      2.00000
    117       1.7642      2.00000
    118       1.8944      2.00000
    119       1.9158      2.00000
    120       2.0003      2.00000
    121       2.0546      2.00000
    122       2.0758      2.00000
    123       2.1828      2.00000
    124       2.2198      2.00000
    125       2.2333      2.00000
    126       2.3221      2.00000
    127       2.4067      2.00000
    128       2.4567      2.00000
    129       2.5091      2.00000
    130       2.5752      2.00000
    131       2.6388      2.00000
    132       2.7092      2.00000
    133       2.7733      2.00000
    134       2.7837      2.00000
    135       2.8360      2.00000
    136       2.8474      2.00000
    137       2.8954      2.00000
    138       3.0061      2.00000
    139       3.0972      2.00000
    140       3.1080      2.00000
    141       3.1626      2.00000
    142       3.2416      2.00000
    143       3.3073      2.00000
    144       3.3218      2.00000
    145       3.3860      2.00000
    146       3.4197      2.00000
    147       3.4569      2.00000
    148       3.5283      2.00000
    149       3.5548      2.00000
    150       3.7003      2.00000
    151       3.7995      2.00000
    152       3.8635      2.00000
    153       3.9249      2.00000
    154       4.0888      2.00000
    155       4.1291      2.00000
    156       4.2483      2.00001
    157       4.3831      2.00102
    158       4.4597      2.00709
    159       4.6356      2.07085
    160       4.7752      1.62007
    161       4.8129      1.30096
    162       5.5186     -0.00000
    163       5.7546     -0.00000
    164       5.9283     -0.00000
    165       6.1304     -0.00000
    166       6.2137     -0.00000
    167       6.4342     -0.00000
    168       6.5768     -0.00000
    169       6.6700     -0.00000
    170       6.7632     -0.00000
    171       6.8793     -0.00000
    172       6.9636     -0.00000
    173       7.0358     -0.00000
    174       7.0976     -0.00000
    175       7.1804     -0.00000
    176       7.3857     -0.00000
    177       7.5211     -0.00000
    178       7.5332     -0.00000
    179       7.7618     -0.00000
    180       7.8116     -0.00000
    181       8.0002     -0.00000
    182       8.0802     -0.00000
    183       8.1987     -0.00000
    184       8.2753     -0.00000
    185       8.3425     -0.00000
    186       8.5035     -0.00000
    187       8.5663     -0.00000
    188       8.5931     -0.00000
    189       8.8365     -0.00000
    190       8.9093     -0.00000
    191       8.9686     -0.00000
    192       9.0944     -0.00000
    193       9.1354     -0.00000
    194       9.2212     -0.00000
    195       9.3104     -0.00000
    196       9.4202     -0.00000
    197       9.5227     -0.00000
    198       9.6096      0.00000
    199       9.6833      0.00000
    200       9.7820      0.00000
    201       9.8038      0.00000
    202       9.8571      0.00000
    203      10.0231      0.00000
    204      10.1127      0.00000
    205      10.1499      0.00000
    206      10.1648      0.00000
    207      10.2753      0.00000
    208      10.3760      0.00000
    209      10.4394      0.00000
    210      10.4508      0.00000
    211      10.5223      0.00000
    212      10.5753      0.00000
    213      10.6677      0.00000
    214      10.7348      0.00000
    215      10.7613      0.00000
    216      10.7900      0.00000
    217      10.8623      0.00000
    218      10.9781      0.00000
    219      11.0080      0.00000
    220      11.0440      0.00000
    221      11.1247      0.00000
    222      11.1997      0.00000
    223      11.2399      0.00000
    224      11.2628      0.00000
    225      11.3041      0.00000
    226      11.3307      0.00000
    227      11.4590      0.00000
    228      11.4933      0.00000
    229      11.5263      0.00000
    230      11.5987      0.00000
    231      11.6300      0.00000
    232      11.6994      0.00000
    233      11.7939      0.00000
    234      11.8546      0.00000
    235      11.9079      0.00000
    236      11.9513      0.00000
    237      12.0524      0.00000
    238      12.0900      0.00000
    239      12.1267      0.00000
    240      12.1335      0.00000
    241      12.2223      0.00000
    242      12.2550      0.00000
    243      12.3345      0.00000
    244      12.3666      0.00000
    245      12.4285      0.00000
    246      12.5122      0.00000
    247      12.5667      0.00000
    248      12.6520      0.00000
    249      12.6837      0.00000
    250      12.7263      0.00000
    251      12.8042      0.00000
    252      12.8436      0.00000
    253      12.9087      0.00000
    254      12.9492      0.00000
    255      13.0190      0.00000
    256      13.0851      0.00000
    257      13.1027      0.00000
    258      13.1305      0.00000
    259      13.1690      0.00000
    260      13.2169      0.00000
    261      13.2890      0.00000
    262      13.3099      0.00000
    263      13.3770      0.00000
    264      13.3888      0.00000
    265      13.4873      0.00000
    266      13.5200      0.00000
    267      13.5594      0.00000
    268      13.6625      0.00000
    269      13.7231      0.00000
    270      13.7864      0.00000
    271      13.8128      0.00000
    272      13.8852      0.00000
    273      13.9375      0.00000
    274      13.9951      0.00000
    275      14.0932      0.00000
    276      14.1895      0.00000
    277      14.2408      0.00000
    278      14.3243      0.00000
    279      14.4244      0.00000
    280      14.4563      0.00000
    281      14.5013      0.00000
    282      14.5680      0.00000
    283      14.5999      0.00000
    284      14.6396      0.00000
    285      14.7103      0.00000
    286      14.7283      0.00000
    287      14.8061      0.00000
    288      14.8898      0.00000
    289      14.9233      0.00000
    290      15.0226      0.00000
    291      15.0546      0.00000
    292      15.1738      0.00000
    293      15.2061      0.00000
    294      15.2696      0.00000
    295      15.2931      0.00000
    296      15.3180      0.00000
    297      15.4046      0.00000
    298      15.4178      0.00000
    299      15.5300      0.00000
    300      15.5603      0.00000
    301      15.5998      0.00000
    302      15.6917      0.00000
    303      15.7182      0.00000
    304      15.8177      0.00000
    305      15.9068      0.00000
    306      15.9629      0.00000
    307      15.9900      0.00000
    308      16.0061      0.00000
    309      16.0910      0.00000
    310      16.1563      0.00000
    311      16.1644      0.00000
    312      16.2128      0.00000
    313      16.3007      0.00000
    314      16.3325      0.00000
    315      16.3781      0.00000
    316      16.4443      0.00000
    317      16.5022      0.00000
    318      16.5516      0.00000
    319      16.5757      0.00000
    320      16.6599      0.00000
    321      16.7170      0.00000
    322      16.7892      0.00000
    323      16.8251      0.00000
    324      16.8724      0.00000
    325      16.9155      0.00000
    326      16.9807      0.00000
    327      16.9977      0.00000
    328      17.0535      0.00000
    329      17.1075      0.00000
    330      17.1677      0.00000
    331      17.2636      0.00000
    332      17.2708      0.00000
    333      17.3119      0.00000
    334      17.3610      0.00000
    335      17.4058      0.00000
    336      17.4509      0.00000
    337      17.4996      0.00000
    338      17.5398      0.00000
    339      17.5904      0.00000
    340      17.6664      0.00000
    341      17.7011      0.00000
    342      17.7294      0.00000
    343      17.7920      0.00000
    344      17.8813      0.00000
    345      17.9313      0.00000
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    347      18.0242      0.00000
    348      18.1420      0.00000
    349      18.1544      0.00000
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    360      18.7142      0.00000
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    362      18.8407      0.00000
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    464      24.0543      0.00000
    465      24.0936      0.00000
    466      24.1542      0.00000
    467      24.2660      0.00000
    468      24.3135      0.00000
    469      24.3409      0.00000
    470      24.3939      0.00000
    471      24.4303      0.00000
    472      24.5164      0.00000
    473      24.5879      0.00000
    474      24.6634      0.00000
    475      24.7410      0.00000
    476      24.8403      0.00000
    477      24.9608      0.00000
    478      24.9854      0.00000
    479      24.9974      0.00000
    480      25.0286      0.00000
    481      25.1217      0.00000
    482      25.1899      0.00000
    483      25.2459      0.00000
    484      25.3180      0.00000
    485      25.4038      0.00000
    486      25.4777      0.00000
    487      25.5911      0.00000
    488      25.8622      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
  6.224   9.461  -0.001   0.001   0.009  -0.001   0.001   0.014
  9.461  14.375  -0.002   0.001   0.013  -0.002   0.002   0.021
 -0.001  -0.002  -2.078   0.000  -0.000  -3.506   0.000   0.000
  0.001   0.001   0.000  -2.079   0.000   0.000  -3.509   0.001
  0.009   0.013  -0.000   0.000  -2.076   0.000   0.001  -3.504
 -0.001  -0.002  -3.506   0.000   0.000  -5.714  -0.000   0.000
  0.001   0.002   0.000  -3.509   0.001  -0.000  -5.720   0.002
  0.014   0.021   0.000   0.001  -3.504   0.000   0.002  -5.712
 total augmentation occupancy for first ion, spin component:           1
  3.295  -0.836  -0.032  -0.261   0.186   0.007   0.080  -0.106
 -0.836   0.231   0.003   0.060  -0.143  -0.001  -0.020   0.056
 -0.032   0.003   2.614   0.195  -0.086  -0.678  -0.048   0.024
 -0.261   0.060   0.195   2.832  -0.184  -0.048  -0.763   0.045
  0.186  -0.143  -0.086  -0.184   3.446   0.025   0.045  -0.911
  0.007  -0.001  -0.678  -0.048   0.025   0.181   0.012  -0.007
  0.080  -0.020  -0.048  -0.763   0.045   0.012   0.211  -0.012
 -0.106   0.056   0.024   0.045  -0.911  -0.007  -0.012   0.248


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


    CHARGE:  cpu time    0.15: real time    0.15
    FORLOC:  cpu time    0.12: real time    0.12
    FORNL :  cpu time    1.52: real time    1.52
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      847.00
      direct lattice vectors                 reciprocal lattice vectors
     5.521453025  3.187812390  8.020215246     0.090555873  0.052282458  0.041561644
    -5.521453025  3.187812390  8.020215246    -0.090555873  0.052282458  0.041561644
     0.000000000 -6.375624780  8.020215246     0.000000000 -0.104564916  0.041561644

  length of vectors
    10.245606079 10.245606079 10.245606079     0.112521962  0.112521962  0.112521962


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.445E+02 -.121E+02 -.225E+02   -.480E+02 0.127E+02 0.224E+02   0.322E+01 0.537E+00 0.195E+01   -.165E-02 0.458E-03 -.270E-03
   -.317E+02 0.135E+02 -.292E+02   0.331E+02 -.127E+02 0.291E+02   -.200E+01 -.146E-01 0.104E+01   -.994E-03 0.273E-02 0.103E-02
   -.121E+01 -.149E+02 -.362E+02   0.406E+01 0.153E+02 0.373E+02   -.469E+01 -.637E+01 -.151E+01   -.654E-04 0.441E-03 0.676E-03
   0.454E+02 0.897E+01 0.195E+02   -.497E+02 -.966E+01 -.193E+02   0.487E+01 -.238E+01 -.685E-02   0.245E-02 0.458E-04 0.147E-02
   -.233E+02 -.421E+02 0.162E+02   0.245E+02 0.438E+02 -.165E+02   -.243E+01 -.137E+01 -.112E+01   0.205E-03 -.110E-02 0.200E-02
   -.224E+02 0.401E+02 0.690E+01   0.236E+02 -.437E+02 -.701E+01   -.168E+00 0.311E+01 -.793E+00   0.397E-03 -.138E-02 0.151E-02
   -.493E+02 -.702E+00 0.174E+02   0.540E+02 0.236E+01 -.177E+02   -.553E+01 0.113E+01 -.748E+00   0.728E-03 0.535E-03 0.127E-02
   0.291E+02 -.454E+02 0.111E+02   -.319E+02 0.498E+02 -.112E+02   0.413E+01 -.217E+01 0.163E+01   0.185E-02 -.232E-02 0.575E-03
   0.888E+01 0.697E+02 0.138E+02   -.911E+01 -.748E+02 -.135E+02   0.150E+01 0.224E+01 0.178E+01   0.914E-03 -.167E-02 0.788E-03
   -.345E+02 -.118E+02 -.178E+02   0.393E+02 0.112E+02 0.185E+02   -.754E+01 0.471E+00 0.978E-01   -.175E-02 -.358E-04 0.799E-03
   0.130E+01 0.214E+02 -.386E+02   -.252E+01 -.220E+02 0.410E+02   0.309E+01 0.524E+01 -.242E+01   0.579E-03 0.509E-03 -.800E-03
   0.746E+01 -.368E+02 -.334E+02   -.581E+01 0.385E+02 0.348E+02   -.264E+01 0.295E+00 -.261E+01   -.115E-03 0.205E-02 0.144E-02
   0.902E+01 -.459E+02 -.222E+01   -.101E+02 0.491E+02 0.846E+00   0.628E+00 -.397E+01 0.201E+01   -.189E-03 -.373E-03 0.143E-02
   0.493E+02 -.384E+01 -.391E+01   -.502E+02 0.247E+01 0.951E+00   0.139E+01 0.436E+01 0.610E+01   0.663E-03 0.344E-02 0.245E-02
   -.123E+02 0.134E+02 -.121E+02   0.141E+02 -.146E+02 0.112E+02   -.446E+01 -.489E-01 0.240E+01   0.797E-03 -.446E-03 0.117E-02
   0.243E+02 0.259E+02 -.858E+01   -.273E+02 -.261E+02 0.108E+02   0.332E+01 -.288E+01 -.277E+01   0.293E-03 0.105E-02 0.282E-04
   0.187E+02 -.317E+02 0.109E+02   -.211E+02 0.343E+02 -.966E+01   0.256E+01 -.163E+01 -.415E+01   0.150E-02 0.640E-03 -.126E-02
   -.443E+01 -.174E+01 -.615E+01   0.452E+01 0.138E+01 0.675E+01   -.374E+01 0.702E+00 -.208E+01   -.946E-03 -.703E-03 0.494E-03
   -.102E+02 0.289E+02 -.661E+01   0.122E+02 -.313E+02 0.108E+02   -.352E+01 0.258E+01 -.274E+01   0.371E-03 0.101E-02 -.675E-03
   -.268E+02 -.241E+02 -.459E+01   0.266E+02 0.233E+02 0.403E+01   0.409E+00 0.141E+01 0.576E+00   -.124E-02 -.225E-02 0.618E-04
   0.230E+02 0.240E+02 -.383E+02   -.242E+02 -.264E+02 0.423E+02   0.139E+01 0.322E+01 -.203E+01   0.565E-03 -.712E-03 0.611E-03
   -.101E+02 -.299E+02 -.132E+01   0.123E+02 0.328E+02 -.126E+01   -.141E+01 -.169E+01 0.275E+01   -.193E-02 -.154E-02 0.119E-02
   -.426E+02 0.271E+02 0.782E+01   0.451E+02 -.291E+02 -.948E+01   -.481E+01 0.672E+00 -.180E+01   0.184E-04 0.180E-03 0.812E-03
   0.364E+01 0.322E+02 0.170E+02   -.243E+01 -.338E+02 -.211E+02   0.710E+00 0.289E+01 0.328E+01   0.761E-03 -.142E-02 0.119E-02
   0.343E+02 -.230E+02 -.537E+02   -.353E+02 0.265E+02 0.544E+02   -.167E+01 -.472E+01 -.279E+01   -.368E-03 0.270E-02 0.147E-02
   0.310E+02 0.263E+02 -.289E+02   -.338E+02 -.277E+02 0.316E+02   0.521E+01 0.212E+01 -.526E+01   0.722E-03 -.108E-03 -.101E-02
   -.286E+02 0.372E+02 -.538E+02   0.316E+02 -.398E+02 0.569E+02   -.404E+01 0.278E+01 -.263E+01   -.121E-02 -.238E-02 0.110E-03
   -.308E+01 0.363E+02 0.549E+02   0.494E+01 -.410E+02 -.579E+02   0.575E+00 0.697E+01 0.225E+01   0.626E-03 -.106E-02 -.858E-03
   0.439E+02 -.847E+01 0.783E+01   -.481E+02 0.944E+01 -.869E+01   0.627E+01 -.164E+01 0.389E+01   -.107E-03 -.712E-03 -.100E-03
   -.663E+01 -.263E+02 0.610E+02   0.615E+01 0.278E+02 -.624E+02   0.849E+00 -.453E+00 0.594E+00   0.118E-02 0.142E-02 -.107E-03
   0.154E+02 0.547E+02 0.210E+02   -.142E+02 -.548E+02 -.206E+02   -.183E+01 0.487E+00 -.254E+01   -.110E-02 -.226E-02 -.136E-02
   -.413E+02 0.375E+01 0.460E+02   0.431E+02 -.417E+01 -.461E+02   -.551E+00 0.111E+01 -.323E+01   -.542E-03 0.493E-03 0.113E-02
   0.577E+01 -.738E+01 0.560E+02   -.765E+01 0.984E+01 -.600E+02   0.283E+01 -.422E+01 0.341E+01   0.123E-02 0.390E-03 0.126E-02
   -.220E+02 -.368E+02 -.583E+02   0.233E+02 0.393E+02 0.618E+02   0.163E+00 -.286E+01 -.201E+01   -.557E-04 0.183E-03 0.718E-03
   -.754E+01 0.171E+02 -.453E+02   0.734E+01 -.184E+02 0.464E+02   -.181E+01 0.479E+00 0.700E+00   0.653E-03 0.146E-03 0.338E-03
   0.132E+02 0.398E+02 -.354E+02   -.162E+02 -.430E+02 0.379E+02   0.473E+01 0.386E+01 -.454E+01   -.106E-02 -.210E-02 0.258E-03
   0.840E+01 -.647E+02 0.212E+02   -.829E+01 0.700E+02 -.230E+02   -.134E+01 -.302E+01 0.157E+01   -.344E-03 0.396E-03 -.176E-02
   0.325E+02 0.186E+02 0.269E+02   -.377E+02 -.203E+02 -.286E+02   0.523E+01 0.131E+01 0.309E+01   -.144E-02 0.588E-03 -.718E-03
   -.355E+02 0.350E+02 0.197E+02   0.394E+02 -.399E+02 -.205E+02   -.186E+01 0.448E+00 0.294E+01   -.984E-03 -.267E-02 -.755E-03
   0.138E+02 0.523E+02 -.237E+02   -.130E+02 -.580E+02 0.256E+02   -.282E+01 0.194E+01 0.145E+01   -.153E-03 0.418E-03 0.347E-03
   0.264E+02 -.139E+01 -.844E+01   -.313E+02 0.351E+01 0.912E+01   0.634E+01 -.364E+01 -.203E+01   -.828E-03 -.449E-03 -.111E-02
   -.314E+02 -.396E+01 -.483E+01   0.345E+02 0.809E+01 0.589E+01   -.387E+01 -.463E+01 -.189E+01   -.842E-03 0.136E-02 -.123E-02
   -.161E+02 0.186E+02 -.228E+02   0.152E+02 -.224E+02 0.251E+02   0.349E+00 0.678E+01 -.300E+01   -.395E-03 -.157E-02 -.134E-02
   -.373E+02 -.915E+01 0.621E+00   0.424E+02 0.991E+01 0.519E+00   -.505E+01 -.213E+01 -.248E+01   0.120E-03 -.451E-03 0.497E-03
   0.260E+02 -.120E+02 -.134E+02   -.294E+02 0.163E+02 0.152E+02   0.289E+01 -.357E+01 -.394E+00   0.233E-02 0.323E-03 -.147E-02
   -.180E+02 -.420E+02 0.168E+02   0.182E+02 0.459E+02 -.179E+02   0.171E+01 -.562E+01 0.120E+01   -.260E-03 -.274E-04 -.882E-03
   -.414E+02 0.430E+02 0.168E+02   0.480E+02 -.460E+02 -.197E+02   -.298E+01 -.155E+01 0.281E+01   0.168E-02 -.912E-03 -.196E-02
   0.334E+02 0.311E+02 0.257E+02   -.361E+02 -.347E+02 -.268E+02   0.175E+01 0.336E+01 0.239E+01   -.759E-03 -.134E-02 0.123E-02
   -.147E+02 0.122E+02 0.509E+02   0.158E+02 -.131E+02 -.546E+02   -.391E+01 -.211E+00 0.471E+01   -.107E-04 -.316E-02 -.269E-02
   0.192E+01 -.190E+02 0.452E+02   -.215E+01 0.203E+02 -.468E+02   0.901E+00 -.372E+01 0.416E+01   0.492E-03 -.236E-02 0.322E-04
   -.751E+01 0.178E+02 0.625E+02   0.702E+01 -.192E+02 -.651E+02   0.492E+00 0.345E+01 0.220E+01   0.262E-02 0.732E-03 -.171E-02
   -.417E+01 -.438E+02 -.419E+02   0.319E+01 0.454E+02 0.413E+02   0.293E+01 -.905E+00 -.128E+01   -.134E-02 0.129E-02 0.185E-03
   0.383E+01 0.144E+02 -.350E+02   -.620E+01 -.168E+02 0.377E+02   0.191E+01 0.355E+01 -.240E+01   0.197E-02 0.137E-02 -.149E-02
   0.345E+02 -.200E+02 -.303E+02   -.376E+02 0.218E+02 0.331E+02   0.279E+01 -.471E+01 -.128E+01   -.284E-04 0.306E-02 0.190E-02
   -.278E+02 0.124E+02 0.185E+02   0.292E+02 -.144E+02 -.208E+02   -.338E+01 0.223E+01 0.293E+01   -.104E-02 -.203E-02 -.254E-02
   0.945E+01 -.465E+02 0.510E+01   -.937E+01 0.510E+02 -.498E+01   0.239E+01 -.337E+01 -.190E+01   -.892E-03 -.414E-03 0.108E-02
   0.354E+02 0.856E+01 -.531E+01   -.388E+02 -.939E+01 0.631E+01   0.283E+01 0.112E+01 -.128E+01   0.246E-02 0.198E-02 -.226E-02
   -.208E+02 -.317E+02 0.832E+01   0.234E+02 0.343E+02 -.852E+01   -.269E+01 -.229E+01 0.276E+00   -.187E-02 -.941E-03 -.113E-02
   -.162E+02 0.313E+02 0.213E+02   0.172E+02 -.351E+02 -.227E+02   -.269E+00 0.486E+01 0.150E+00   0.298E-02 0.106E-03 -.331E-02
   0.321E+02 -.261E+02 0.283E+02   -.354E+02 0.284E+02 -.289E+02   0.362E+01 0.421E+00 0.223E+01   0.205E-02 -.177E-03 -.118E-02
   0.200E+02 -.133E+02 -.113E+02   -.222E+02 0.154E+02 0.149E+02   0.330E+00 -.346E+00 -.238E+01   -.521E-03 0.197E-03 0.424E-03
   -.961E+00 0.305E+01 -.281E+00   0.164E+01 -.545E+01 0.275E+01   0.285E+00 0.545E+01 -.740E+01   0.172E-02 -.329E-03 -.680E-03
   -.108E+02 -.150E+02 0.348E+01   0.131E+02 0.158E+02 -.159E+01   -.216E+01 -.238E+01 -.290E+01   0.122E-02 0.870E-03 -.603E-03
   0.663E+01 -.209E+02 0.111E+02   -.719E+01 0.230E+02 -.114E+02   0.665E+00 -.204E+01 0.102E+01   -.354E-03 -.651E-03 0.535E-03
   0.663E+01 -.692E+01 -.117E+02   -.665E+01 0.916E+01 0.815E+01   0.232E+01 -.486E+01 0.380E+01   0.945E-03 0.152E-02 0.754E-03
   -.151E+02 0.358E+01 0.717E+01   0.174E+02 -.510E+01 -.112E+02   -.680E+00 0.105E+00 0.233E+01   -.349E-03 0.683E-03 0.635E-04
   0.227E+02 -.599E+01 0.134E+02   -.254E+02 0.657E+01 -.153E+02   0.141E+01 0.447E+00 0.160E+01   -.113E-02 -.808E-03 -.105E-02
   -.597E+01 0.455E+02 -.202E+01   0.545E+01 -.505E+02 0.172E+01   -.132E+01 0.341E+01 -.116E+00   -.473E-03 -.162E-02 -.466E-04
   -.268E+02 -.370E+02 0.310E+00   0.316E+02 0.417E+02 -.187E+01   -.347E+01 -.183E+01 -.972E+00   -.101E-02 0.148E-02 -.614E-03
   0.205E+02 0.381E+00 0.103E+01   -.250E+02 -.212E+01 0.444E+00   0.579E+01 0.312E+01 -.166E+01   -.151E-03 -.276E-03 -.168E-02
   -.736E+01 -.205E+02 0.119E+02   0.738E+01 0.251E+02 -.106E+02   -.118E+01 -.473E+01 -.158E+01   0.978E-03 0.426E-03 -.948E-03
   -.381E+02 0.711E+01 0.100E+02   0.434E+02 -.998E+01 -.102E+02   -.253E+01 0.437E+01 -.810E+00   0.324E-03 0.105E-02 0.587E-03
   0.410E+02 -.552E+01 0.588E+01   -.420E+02 0.606E+01 -.886E+01   0.158E+01 -.236E+01 0.657E+01   0.119E-02 0.288E-03 0.297E-02
   -.147E+02 0.264E+02 0.865E+00   0.163E+02 -.280E+02 -.423E+01   -.163E+01 0.162E+01 0.687E+01   0.698E-03 -.173E-02 -.112E-02
   -.458E+02 -.191E+02 0.188E+02   0.470E+02 0.208E+02 -.219E+02   -.101E+01 -.659E+00 0.301E+01   0.214E-03 -.182E-03 0.107E-02
   0.313E+02 0.201E+02 -.124E+02   -.319E+02 -.208E+02 0.162E+02   0.207E+01 -.105E+01 -.357E+01   0.857E-03 0.163E-03 -.674E-05
   -.535E+01 -.625E+01 -.193E+02   0.568E+01 0.748E+01 0.237E+02   0.588E+00 -.232E+01 -.285E+01   0.153E-02 -.806E-03 -.580E-03
   -.345E+02 0.148E+02 -.189E+02   0.365E+02 -.162E+02 0.226E+02   -.248E+01 0.635E+00 -.370E+01   -.720E-03 0.467E-03 -.163E-02
   -.284E+01 0.955E+01 -.446E+02   0.435E+01 -.103E+02 0.487E+02   -.306E+01 0.137E+01 -.750E+01   0.114E-02 0.237E-03 0.121E-02
   -.554E+01 0.191E+02 -.499E+02   0.568E+01 -.175E+02 0.544E+02   0.112E+00 -.217E+01 -.677E+01   0.582E-03 0.528E-03 -.145E-02
   -.902E+00 0.774E+01 -.598E+02   0.152E+00 -.986E+01 0.657E+02   0.780E+00 -.961E+00 -.428E+01   -.646E-03 -.230E-03 0.107E-02
   -.173E+02 -.160E+02 0.846E+02   0.189E+02 0.181E+02 -.916E+02   -.261E+01 0.271E+01 0.196E+01   -.101E-02 0.129E-02 -.329E-02
   0.600E+01 0.180E+02 0.720E+02   -.693E+01 -.202E+02 -.781E+02   0.120E+01 0.998E+00 0.625E+01   0.631E-03 0.341E-03 0.275E-05
   0.465E+01 -.158E+02 0.746E+02   -.503E+01 0.177E+02 -.805E+02   0.173E+00 -.100E+01 0.507E+01   -.418E-03 0.118E-03 -.230E-02
   -.195E+02 0.144E+02 0.812E+02   0.213E+02 -.152E+02 -.842E+02   -.183E+01 0.260E+01 0.313E+01   -.162E-02 0.241E-03 -.285E-02
   0.141E+02 -.540E+02 0.831E+02   -.145E+02 0.584E+02 -.859E+02   -.210E+01 -.105E+01 0.985E+00   -.106E-02 0.944E-03 -.388E-02
   0.290E+02 0.138E+02 0.689E+02   -.308E+02 -.153E+02 -.713E+02   0.265E+01 0.329E+00 0.111E+01   -.876E-03 0.697E-03 -.104E-02
   -.398E+01 -.393E+01 -.604E+02   0.460E+01 0.472E+01 0.622E+02   -.330E+01 -.153E+01 -.189E+01   0.376E-03 0.826E-03 -.130E-03
   0.984E+01 0.167E+02 -.742E+02   -.939E+01 -.180E+02 0.749E+02   -.258E+01 0.331E+01 -.456E+00   0.151E-02 -.876E-04 0.346E-04
   -.194E+01 -.541E+01 -.724E+02   0.204E+01 0.614E+01 0.751E+02   0.236E+01 0.148E+01 -.461E+01   0.102E-02 0.148E-02 -.200E-03
   -.397E+02 0.268E+02 -.655E+02   0.410E+02 -.274E+02 0.682E+02   -.282E+01 -.120E+01 -.366E+01   -.140E-02 -.974E-03 -.201E-03
   -.462E+01 -.689E+02 -.667E+02   0.648E+01 0.707E+02 0.691E+02   -.171E+01 -.232E+01 -.701E+00   -.169E-02 0.989E-03 0.101E-02
   0.592E+02 0.299E+02 -.244E+02   -.613E+02 -.319E+02 0.256E+02   0.178E+01 0.377E+01 -.228E+01   -.111E-02 -.134E-03 -.423E-03
   -.278E+02 -.215E+02 0.476E+02   0.272E+02 0.233E+02 -.493E+02   0.178E+01 -.407E+01 0.313E+01   0.272E-03 0.171E-02 0.133E-03
   0.570E+01 0.572E+02 0.282E+02   -.689E+01 -.599E+02 -.288E+02   0.285E-03 -.905E+00 0.377E+01   -.745E-03 -.276E-03 -.314E-03
   0.361E+02 -.368E+02 0.318E+02   -.361E+02 0.385E+02 -.328E+02   -.296E+00 -.122E+01 0.665E-01   -.203E-03 0.969E-03 0.883E-04
   -.425E+02 -.205E+01 0.756E+02   0.438E+02 0.185E+01 -.789E+02   -.129E+01 0.428E+00 0.363E+01   -.426E-03 0.772E-03 0.434E-03
   0.393E+02 0.397E+02 0.486E+02   -.366E+02 -.424E+02 -.502E+02   -.300E+01 -.881E+00 0.236E+01   -.114E-03 -.100E-02 0.396E-03
   -.633E+01 -.433E+02 -.585E+02   0.441E+01 0.454E+02 0.606E+02   0.264E+01 -.657E+00 -.344E+01   -.856E-03 0.751E-03 -.110E-03
   0.309E+02 -.133E+02 -.330E+02   -.313E+02 0.113E+02 0.310E+02   -.573E+00 0.758E+01 0.361E+01   -.103E-02 0.380E-02 0.223E-02
   0.890E+01 -.664E+02 0.452E+02   -.882E+01 0.694E+02 -.458E+02   0.998E+00 -.675E+00 0.177E+01   -.615E-03 -.122E-02 -.229E-03
   -.472E+01 -.252E+02 0.387E+01   0.494E+01 0.268E+02 -.351E+01   0.960E+00 -.230E+00 0.684E+00   0.957E-03 0.908E-03 -.155E-03
   -.253E+02 0.548E+01 -.178E+01   0.277E+02 -.680E+01 0.138E+01   -.742E+00 0.192E+01 0.334E+01   -.564E-03 -.653E-03 0.151E-02
   -.121E+02 0.178E+02 -.274E+02   0.119E+02 -.148E+02 0.267E+02   0.431E+00 -.332E+01 0.649E-02   0.460E-04 0.729E-03 0.297E-03
   -.152E+01 -.945E+01 -.474E+02   0.232E+01 0.949E+01 0.519E+02   -.282E+01 -.274E+01 0.120E+01   -.204E-02 -.623E-03 0.681E-03
   0.520E+02 0.140E+02 -.177E+02   -.547E+02 -.123E+02 0.199E+02   0.146E+01 -.401E+01 -.264E+01   0.291E-03 0.535E-03 0.220E-02
   -.290E+02 0.316E+02 -.619E+02   0.301E+02 -.349E+02 0.640E+02   -.818E+00 0.291E+01 -.258E+01   -.109E-02 -.891E-03 0.294E-03
 -----------------------------------------------------------------------------------------------
   0.107E+02 0.262E+01 0.592E+00   0.160E-12 0.142E-12 -.412E-12   -.107E+02 -.264E+01 -.592E+00   0.298E-02 0.348E-02 -.998E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.04603      1.58549      4.07292        -0.282497      1.118496      1.872486
     -1.83631      0.16059      4.11826        -0.629820      0.755371      0.968422
      0.96516     -1.24703      4.17793        -1.832252     -5.972069     -0.429719
      0.88255     -1.35575     19.84494         0.597515     -3.073773      0.234904
     -1.74331     -0.04574     19.99333        -1.255007      0.324163     -1.421163
      0.83941      1.75869     19.88715         1.030844     -0.445881     -0.905314
     -0.79687      4.60928     12.00927        -0.803890      2.787467     -1.106528
      1.68627      0.07760     19.58206         1.267079      2.264455      1.526410
     -0.92576      1.69176     19.65404         1.274012     -2.902987      2.057174
     -0.69238     -4.67037     12.05833        -2.714461     -0.139659      0.832537
     -3.53532      3.11150     12.38153         1.871247      4.652471     -0.093749
     -0.97066     -1.61447      4.35653        -0.994033      1.909770     -1.234460
      2.07187     -3.48461     11.11858        -0.453280     -0.789392      0.645022
      2.14990      3.42824     10.94389         0.535060      2.985465      3.134615
     -4.04728      0.40922     11.12032        -2.652373     -1.299831      1.548556
      1.86911      3.85070     12.94471         0.264077     -3.051564     -0.507490
      2.00908     -3.55414     13.11978         0.231011      0.954782     -2.919450
     -4.00559     -0.02673     12.89015        -3.653610      0.343792     -1.482310
     -1.76790      3.57176     13.02383        -1.437316      0.152241      1.442897
     -2.01763     -3.25100     12.75905         0.202690      0.629336      0.010122
      3.85837     -0.39688     12.73042         0.187261      0.836313      2.039548
     -2.03118     -3.51546     11.00618         0.849597      1.211281      0.172979
     -1.87316      3.43211     11.38288        -2.379847     -1.365113     -3.459176
      3.99051     -0.12649     11.01658         1.927639      1.289145     -0.833896
      1.80294      2.08588     10.20001        -2.650583     -1.236571     -2.064632
     -2.74810      0.34463     10.18959         2.359796      0.702356     -2.503467
      1.19222     -2.40696     10.03250        -1.045792      0.144056      0.451037
      1.22628     -2.32216     13.88298         2.437647      2.232216     -0.807149
     -2.81442     -0.20750     13.92792         2.125413     -0.671097      3.028924
      1.01412      2.61270     14.03298         0.368973      1.080392     -0.788498
     -1.72917     -2.08806     14.32118        -0.670167      0.391616     -2.125018
      2.35967     -0.44897     14.05858         1.273508      0.687518     -3.389974
     -0.98993      2.73628     14.19829         0.953677     -1.759711     -0.586021
     -1.69719      2.08169     10.14672         1.435112     -0.396227      1.428547
      2.72921      0.43645     10.10331        -1.998955     -0.746557      1.806215
     -1.12217     -2.48459     10.05808         1.731199      0.685380     -1.997594
      1.38392      2.35620      8.35469        -1.239497      2.326818     -0.192142
     -2.63653     -0.04550      8.22666         0.051239     -0.423556      1.368881
      1.35421     -1.89209      8.25594         2.015377     -4.487061      2.191791
      1.13631     -2.28603     15.54812        -1.995171     -3.790921      3.427501
     -2.87949      0.36243     15.78346         1.469526     -1.519439     -1.353967
      1.58638      2.26771     15.75983        -0.764509     -0.496440     -0.820934
     -1.26796     -2.37194     15.95411        -0.530518      2.914210     -0.628115
      2.68627      0.28099     15.65633         0.123823     -1.378606     -1.339540
     -1.41791      2.30641     15.78251        -0.473128      0.668527      1.332984
     -1.30593      2.51413      8.50429         1.941197     -1.697945      0.114599
      2.72164     -0.01154      8.49801         3.631271     -4.593407     -0.142821
     -1.36764     -2.23435      8.15614        -0.899267     -0.249037      1.342976
     -4.26328     -3.47488     14.58049        -2.814967     -1.117079      1.006901
      5.48586     -2.14369     14.67942         0.676898     -2.410806      2.543393
     -0.75565      5.54526     14.74993         0.011725      2.034673     -0.429281
      0.67983      0.55742      1.49152         1.947746      0.766871     -1.784146
     -0.05044     -1.00230      1.38634        -0.456360      1.105054      0.329141
      4.41599     -2.43620     17.28325        -0.290717     -2.844816      1.523993
     -3.99644      2.42282      8.33305        -1.966913      0.199717      0.695065
     -0.19996     -4.64380      8.39333         2.462615      1.067374     -1.775275
      4.14503      2.32096      8.37825        -0.548685      0.291431     -0.279547
     -4.23332     -2.30231     15.82342        -0.155625      0.357761      0.081934
      0.06828      4.66484     15.91296         0.739901      1.127138     -1.203455
      3.90796     -2.72010     15.38032         0.341833      2.700204      1.614149
     -3.44954     -4.10976     13.18768        -1.906144      1.750246      1.186071
      5.27082     -1.12800     13.52126         0.961694      3.050828     -4.933493
      3.67272     -4.12160     13.47784         0.152463     -1.584025     -1.016960
     -3.57220     -2.08491     18.77738         0.101888      0.035215      0.764031
     -0.26122     -1.75095      2.79915         2.308076     -2.613987      0.280431
      3.55788     -1.98425     18.74847         1.661673     -1.419574     -1.694058
     -2.64222      1.55747      8.78728        -1.255426      1.029811     -0.241810
      0.11493     -2.96726      8.71547        -1.848841     -1.622044     -0.415250
      2.73931      1.52611      8.93160         1.329686      2.921208     -2.537481
     -2.85966     -1.49273     15.54000         1.211521      1.385020     -0.188929
      0.15725      3.11453     15.48061        -1.162664     -0.089616     -0.292056
      2.56411     -1.69972     15.25027         2.781776      1.500877     -1.050203
      2.05870     -1.03416     18.27999         0.616254     -1.817022      3.595090
      0.08141      2.68753     18.30554        -0.059865      0.020239      3.504804
     -2.01980     -1.27055     18.57564         0.154508      1.060023     -0.127919
      2.03745      1.29983      5.73064         1.462470     -1.792837      0.278521
     -0.03873     -2.27132      5.53798         0.919108     -1.084397      1.471635
     -1.83396      1.54391      5.56376        -0.529241     -0.752515      0.068097
      1.78969     -0.96343     16.74024        -1.547591      0.644721     -3.452824
      0.05676      1.94159     16.88687         0.245808     -0.552322     -2.261357
     -1.79751     -0.78660     16.85039         0.030105     -3.077861      1.615626
      1.82008      0.79991      7.50314        -0.974758      4.818851     -5.035952
     -0.08500     -1.70636      7.14278         0.273598     -1.214837      0.149309
     -1.56976      1.10144      7.28025        -0.206247      0.850030     -0.828708
      0.88256     -0.48796      7.80499        -0.090365      1.785514      0.095037
      0.18708      1.03875      7.97276        -2.453044      3.386354     -1.876449
     -0.96907     -0.37594      7.94014         0.801510     -1.152395     -1.256263
      1.12404      0.62096     16.21734        -2.676506     -0.741360     -0.110458
      0.09874     -1.04224     16.07195        -2.133005      2.048939      0.248501
     -1.11722      0.58865     16.45538         2.458579      2.212203     -1.934174
      1.52600     -0.71479      9.77810        -1.516828     -1.837712     -0.917421
      0.04769      1.85085      9.51184         0.146102     -0.508970      1.758361
     -1.54858     -0.93622      9.58215        -0.328612      1.754440     -1.085051
      1.31289      1.02021     14.21513         1.218819     -2.272879      1.379866
     -0.12608     -1.44605     14.25912        -1.196857     -3.635270      3.094947
     -1.59141      0.98175     14.65831        -0.256020      0.397017     -1.000065
      0.71563     -0.50453     13.16112        -0.015014      0.227720      0.413922
     -1.82746     -1.25926     12.82886        -0.311202     -3.570780      0.745853
     -1.14734      0.46460     10.76726         0.725669      1.380404     -1.259959
      2.55140      1.99927     12.53460        -1.010278      5.625204      1.551091
     -1.25670      0.23098     13.18073         1.076989      2.374873      1.115315
     -0.13423      0.10153     14.67900         1.186207      1.368205      1.039924
     -0.60589     -0.51381     11.92284         1.733614      0.599259      2.942953
     -3.64015      2.67399     10.26841         0.185180     -0.380655     -0.750094
      0.11914      0.15300      9.22584        -2.022478     -2.705391      5.662976
      2.87863      0.68821     11.86492        -1.281882     -2.313695     -0.446692
     -0.06536     -1.08764     10.53021         0.285950     -0.338985     -0.427634
 -----------------------------------------------------------------------------------
    total drift:                               -0.006352     -0.013617     -0.010027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -684.73088677 eV

  energy  without entropy=     -684.68390762  energy(sigma->0) =     -684.71522706
 
 d Force = 0.8053004E+00[-0.127E+01, 0.288E+01]  d Energy = 0.7809760E+00 0.243E-01
 d Force = 0.3506152E+02[ 0.279E+02, 0.422E+02]  d Ewald  = 0.3505158E+02 0.994E-02


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


    POTLOK:  cpu time    0.17: real time    0.17


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


scaling velocities: factor=    0.9861

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -684.730887  see above
  kinetic energy EKIN   =        27.403287
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -657.327600 eV

  maximum distance moved by ions :      0.10E-01

    WAVPRE:  cpu time    0.48: real time    0.48
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.57: real time    0.56
 Prediction of Wavefunctions ALPHA= 1.849 BETA=-0.915
     LOOP+:  cpu time   30.51: real time   30.51


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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.15: real time    6.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.50: real time    6.49

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.3001912E+00  (-0.2715026E+00)
 number of electron     321.0000003 magnetization 
 augmentation part       -1.5031620 magnetization 

 Broyden mixing:
  rms(total) = 0.91670E-01    rms(broyden)= 0.90999E-01
  rms(prec ) = 0.12835E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8341.57895782
  -Hartree energ DENC   =     -1363.02881845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.39723292
  PAW double counting   =     28442.07965040   -28358.65033001
  entropy T*S    EENTRO =        -0.04200970
  eigenvalues    EBANDS =      -392.57757675
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.03107912 eV

  energy without entropy =     -684.98906942  energy(sigma->0) =     -685.01707589


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




----------------------------------------- Iteration   48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.88: real time    0.88
  RMM-DIIS:  cpu time    3.17: real time    3.17
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.49: real time    4.49

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.9835009E-01  (-0.1142195E+00)
 number of electron     321.0000003 magnetization 
 augmentation part       -1.5198404 magnetization 

 Broyden mixing:
  rms(total) = 0.51839E-01    rms(broyden)= 0.51653E-01
  rms(prec ) = 0.64185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  0.7814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8341.57895782
  -Hartree energ DENC   =     -1363.11116227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.37316207
  PAW double counting   =     28448.64074978   -28365.22565934
  entropy T*S    EENTRO =        -0.04406384
  eigenvalues    EBANDS =      -392.55322808
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.12942921 eV

  energy without entropy =     -685.08536538  energy(sigma->0) =     -685.11474127


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




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.88: real time    0.88
  RMM-DIIS:  cpu time    3.06: real time    3.06
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.14
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.37: real time    4.37

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1785473E-02  (-0.7066525E-03)
 number of electron     321.0000003 magnetization 
 augmentation part       -1.5200810 magnetization 

 Broyden mixing:
  rms(total) = 0.33098E-01    rms(broyden)= 0.33083E-01
  rms(prec ) = 0.38882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4434
  1.0932  1.7937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8341.57895782
  -Hartree energ DENC   =     -1363.12998168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.37118951
  PAW double counting   =     28455.24791170   -28371.83202103
  entropy T*S    EENTRO =        -0.04494964
  eigenvalues    EBANDS =      -392.53056507
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.12764374 eV

  energy without entropy =     -685.08269410  energy(sigma->0) =     -685.11266053


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




----------------------------------------- Iteration   48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.88: real time    0.88
  RMM-DIIS:  cpu time    3.15: real time    3.15
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.14
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.45: real time    4.45

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.8033289E-03  (-0.1160893E-03)
 number of electron     321.0000003 magnetization 
 augmentation part       -1.5201329 magnetization 

 Broyden mixing:
  rms(total) = 0.10238E-01    rms(broyden)= 0.10235E-01
  rms(prec ) = 0.12528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3608
  2.1690  1.1069  0.8065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8341.57895782
  -Hartree energ DENC   =     -1363.14458449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.37079407
  PAW double counting   =     28462.27764252   -28378.86112647
  entropy T*S    EENTRO =        -0.04521291
  eigenvalues    EBANDS =      -392.51512560
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.12684041 eV

  energy without entropy =     -685.08162750  energy(sigma->0) =     -685.11176944


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




----------------------------------------- Iteration   48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.87: real time    0.87
  RMM-DIIS:  cpu time    2.42: real time    2.42
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.56: real time    3.56

 eigenvalue-minimisations  :   726
 total energy-change (2. order) : 0.2853516E-04  (-0.7148324E-05)
 number of electron     321.0000003 magnetization 
 augmentation part       -1.5201329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8341.57895782
  -Hartree energ DENC   =     -1363.15072093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.37121980
  PAW double counting   =     28464.47757089   -28381.06098751
  entropy T*S    EENTRO =        -0.04556501
  eigenvalues    EBANDS =      -392.50910158
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.12681188 eV

  energy without entropy =     -685.08124687  energy(sigma->0) =     -685.11162354


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -26.6115       2 -27.9261       3 -27.8468       4 -26.7968       5 -26.8962
       6 -26.8943       7 -26.8987       8 -26.8556       9 -26.8376      10 -27.3487
      11 -27.2404      12 -27.8051      13 -26.9128      14 -27.0329      15 -26.8022
      16 -27.4871      17 -26.3172      18 -26.8764      19 -26.5573      20 -27.5642
      21 -27.6725      22 -26.3874      23 -27.3856      24 -27.6755      25 -27.0093
      26 -27.2530      27 -26.9799      28 -27.1301      29 -27.6950      30 -26.8680
      31 -27.6282      32 -27.6660      33 -26.8556      34 -27.5085      35 -26.9713
      36 -26.6394      37 -27.5081      38 -27.4658      39 -26.9186      40 -27.2110
      41 -27.7436      42 -27.3318      43 -27.6546      44 -27.5411      45 -27.2093
      46 -27.1560      47 -27.5081      48 -27.3419      49 -27.0741      50 -26.1221
      51 -26.4198      52 -27.5797      53 -26.4281      54 -26.2975      55 -26.9119
      56 -26.3584      57 -26.1381      58 -26.1008      59 -25.8582      60 -26.5357
      61 -26.4662      62 -26.9265      63 -26.6659      64 -27.1486      65 -27.1542
      66 -26.0964      67 -27.1613      68 -26.5504      69 -26.4801      70 -27.0344
      71 -26.3097      72 -26.6674      73 -26.6943      74 -26.8919      75 -26.6380
      76 -26.8928      77 -26.7426      78 -27.1963      79 -26.9745      80 -26.6948
      81 -27.0240      82 -26.7623      83 -26.9537      84 -27.2912      85 -28.2950
      86 -28.3995      87 -28.1953      88 -28.3653      89 -28.2719      90 -28.5944
      91 -27.5364      92 -27.5293      93 -27.9982      94 -27.6920      95 -27.6766
      96 -27.5462      97 -28.1952      98 -28.6819      99 -28.1350     100 -28.8503
     101 -29.0627     102 -27.6594     103 -26.3469     104 -30.2556     105 -27.8774
     106 -28.2057     107 -27.8352
 
 
 
 E-fermi :   4.8987     XC(G=0): -11.0987     alpha+bet :-14.0211


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7703      2.00000
      2     -10.9363      2.00000
      3      -9.9059      2.00000
      4      -9.8636      2.00000
      5      -9.4323      2.00000
      6      -9.2805      2.00000
      7      -9.2188      2.00000
      8      -9.1105      2.00000
      9      -9.0242      2.00000
     10      -8.8458      2.00000
     11      -8.5455      2.00000
     12      -8.1543      2.00000
     13      -7.7711      2.00000
     14      -7.5172      2.00000
     15      -7.2647      2.00000
     16      -7.1213      2.00000
     17      -7.0231      2.00000
     18      -6.9206      2.00000
     19      -6.7026      2.00000
     20      -6.4923      2.00000
     21      -6.3242      2.00000
     22      -6.2185      2.00000
     23      -6.0642      2.00000
     24      -5.9227      2.00000
     25      -5.7916      2.00000
     26      -5.6906      2.00000
     27      -5.5922      2.00000
     28      -5.5147      2.00000
     29      -5.4153      2.00000
     30      -5.3169      2.00000
     31      -5.2459      2.00000
     32      -5.0722      2.00000
     33      -5.0083      2.00000
     34      -4.9421      2.00000
     35      -4.8653      2.00000
     36      -4.7849      2.00000
     37      -4.6969      2.00000
     38      -4.5227      2.00000
     39      -4.3212      2.00000
     40      -4.2384      2.00000
     41      -4.0811      2.00000
     42      -3.9566      2.00000
     43      -3.8364      2.00000
     44      -3.7292      2.00000
     45      -3.5756      2.00000
     46      -3.4538      2.00000
     47      -3.2954      2.00000
     48      -3.2730      2.00000
     49      -3.1242      2.00000
     50      -3.0290      2.00000
     51      -2.9683      2.00000
     52      -2.8665      2.00000
     53      -2.7856      2.00000
     54      -2.7660      2.00000
     55      -2.5584      2.00000
     56      -2.5265      2.00000
     57      -2.4433      2.00000
     58      -2.3873      2.00000
     59      -2.2676      2.00000
     60      -2.2468      2.00000
     61      -2.0823      2.00000
     62      -2.0263      2.00000
     63      -1.8071      2.00000
     64      -1.6407      2.00000
     65      -1.5522      2.00000
     66      -1.5313      2.00000
     67      -1.4805      2.00000
     68      -1.3747      2.00000
     69      -1.2903      2.00000
     70      -1.1383      2.00000
     71      -1.0452      2.00000
     72      -0.9837      2.00000
     73      -0.9254      2.00000
     74      -0.7837      2.00000
     75      -0.7114      2.00000
     76      -0.6504      2.00000
     77      -0.6380      2.00000
     78      -0.5556      2.00000
     79      -0.4494      2.00000
     80      -0.3777      2.00000
     81      -0.3267      2.00000
     82      -0.2522      2.00000
     83      -0.2213      2.00000
     84      -0.1863      2.00000
     85      -0.0590      2.00000
     86      -0.0154      2.00000
     87       0.0340      2.00000
     88       0.0555      2.00000
     89       0.1244      2.00000
     90       0.1769      2.00000
     91       0.2656      2.00000
     92       0.3231      2.00000
     93       0.4015      2.00000
     94       0.4606      2.00000
     95       0.5338      2.00000
     96       0.5791      2.00000
     97       0.6636      2.00000
     98       0.7147      2.00000
     99       0.8575      2.00000
    100       0.8720      2.00000
    101       0.9081      2.00000
    102       0.9813      2.00000
    103       1.0090      2.00000
    104       1.0421      2.00000
    105       1.0697      2.00000
    106       1.1559      2.00000
    107       1.2045      2.00000
    108       1.2839      2.00000
    109       1.3390      2.00000
    110       1.4005      2.00000
    111       1.4692      2.00000
    112       1.5199      2.00000
    113       1.5373      2.00000
    114       1.6598      2.00000
    115       1.7063      2.00000
    116       1.7405      2.00000
    117       1.7954      2.00000
    118       1.8649      2.00000
    119       1.8792      2.00000
    120       2.0214      2.00000
    121       2.0518      2.00000
    122       2.0875      2.00000
    123       2.1599      2.00000
    124       2.2241      2.00000
    125       2.2623      2.00000
    126       2.2761      2.00000
    127       2.3838      2.00000
    128       2.4609      2.00000
    129       2.5050      2.00000
    130       2.5801      2.00000
    131       2.6594      2.00000
    132       2.6977      2.00000
    133       2.7364      2.00000
    134       2.7889      2.00000
    135       2.8372      2.00000
    136       2.8811      2.00000
    137       2.9669      2.00000
    138       3.0271      2.00000
    139       3.0960      2.00000
    140       3.1206      2.00000
    141       3.1611      2.00000
    142       3.2612      2.00000
    143       3.3025      2.00000
    144       3.3399      2.00000
    145       3.4312      2.00000
    146       3.4464      2.00000
    147       3.4761      2.00000
    148       3.5302      2.00000
    149       3.5708      2.00000
    150       3.7006      2.00000
    151       3.8031      2.00000
    152       3.9080      2.00000
    153       3.9574      2.00000
    154       4.0645      2.00000
    155       4.1225      2.00000
    156       4.2587      2.00000
    157       4.3273      2.00003
    158       4.5057      2.00584
    159       4.6048      2.03660
    160       4.8027      1.79956
    161       4.8826      1.15797
    162       5.5783     -0.00000
    163       5.7675     -0.00000
    164       5.9581     -0.00000
    165       6.1989     -0.00000
    166       6.2720     -0.00000
    167       6.4157     -0.00000
    168       6.5738     -0.00000
    169       6.6398     -0.00000
    170       6.7583     -0.00000
    171       6.8588     -0.00000
    172       6.9171     -0.00000
    173       7.0380     -0.00000
    174       7.0913     -0.00000
    175       7.1544     -0.00000
    176       7.3904     -0.00000
    177       7.4914     -0.00000
    178       7.5451     -0.00000
    179       7.7417     -0.00000
    180       7.8207     -0.00000
    181       8.0010     -0.00000
    182       8.0815     -0.00000
    183       8.1813     -0.00000
    184       8.3052     -0.00000
    185       8.3531     -0.00000
    186       8.4717     -0.00000
    187       8.5730     -0.00000
    188       8.6458     -0.00000
    189       8.8108     -0.00000
    190       8.9187     -0.00000
    191       8.9849     -0.00000
    192       9.0472     -0.00000
    193       9.1654     -0.00000
    194       9.2321     -0.00000
    195       9.3307     -0.00000
    196       9.4043     -0.00000
    197       9.4764     -0.00000
    198       9.6145      0.00000
    199       9.7015      0.00000
    200       9.7464      0.00000
    201       9.7680      0.00000
    202       9.8318      0.00000
    203      10.0472      0.00000
    204      10.1112      0.00000
    205      10.1775      0.00000
    206      10.2055      0.00000
    207      10.3307      0.00000
    208      10.3489      0.00000
    209      10.4299      0.00000
    210      10.4780      0.00000
    211      10.5701      0.00000
    212      10.5883      0.00000
    213      10.6625      0.00000
    214      10.7132      0.00000
    215      10.7270      0.00000
    216      10.7833      0.00000
    217      10.8750      0.00000
    218      10.9455      0.00000
    219      11.0282      0.00000
    220      11.1297      0.00000
    221      11.1601      0.00000
    222      11.2148      0.00000
    223      11.2456      0.00000
    224      11.2858      0.00000
    225      11.3008      0.00000
    226      11.3724      0.00000
    227      11.4977      0.00000
    228      11.5265      0.00000
    229      11.5561      0.00000
    230      11.5917      0.00000
    231      11.6477      0.00000
    232      11.7157      0.00000
    233      11.8174      0.00000
    234      11.9042      0.00000
    235      11.9231      0.00000
    236      11.9938      0.00000
    237      12.0427      0.00000
    238      12.1231      0.00000
    239      12.1297      0.00000
    240      12.1889      0.00000
    241      12.1942      0.00000
    242      12.2514      0.00000
    243      12.3163      0.00000
    244      12.3462      0.00000
    245      12.4541      0.00000
    246      12.5282      0.00000
    247      12.5914      0.00000
    248      12.6100      0.00000
    249      12.6606      0.00000
    250      12.7597      0.00000
    251      12.7754      0.00000
    252      12.8300      0.00000
    253      12.9420      0.00000
    254      12.9600      0.00000
    255      12.9802      0.00000
    256      13.0209      0.00000
    257      13.0468      0.00000
    258      13.1241      0.00000
    259      13.1439      0.00000
    260      13.2124      0.00000
    261      13.2799      0.00000
    262      13.3234      0.00000
    263      13.3615      0.00000
    264      13.4368      0.00000
    265      13.4642      0.00000
    266      13.4918      0.00000
    267      13.5556      0.00000
    268      13.6003      0.00000
    269      13.6723      0.00000
    270      13.7355      0.00000
    271      13.8183      0.00000
    272      13.8402      0.00000
    273      13.9330      0.00000
    274      13.9565      0.00000
    275      14.1173      0.00000
    276      14.1902      0.00000
    277      14.2553      0.00000
    278      14.2759      0.00000
    279      14.4138      0.00000
    280      14.4559      0.00000
    281      14.5197      0.00000
    282      14.5745      0.00000
    283      14.5966      0.00000
    284      14.6711      0.00000
    285      14.7025      0.00000
    286      14.7438      0.00000
    287      14.7668      0.00000
    288      14.8659      0.00000
    289      14.9725      0.00000
    290      15.0404      0.00000
    291      15.0863      0.00000
    292      15.1248      0.00000
    293      15.1815      0.00000
    294      15.2519      0.00000
    295      15.2742      0.00000
    296      15.3671      0.00000
    297      15.3813      0.00000
    298      15.4153      0.00000
    299      15.5070      0.00000
    300      15.5134      0.00000
    301      15.6118      0.00000
    302      15.6813      0.00000
    303      15.7325      0.00000
    304      15.7902      0.00000
    305      15.8642      0.00000
    306      15.9518      0.00000
    307      16.0286      0.00000
    308      16.0396      0.00000
    309      16.1393      0.00000
    310      16.1590      0.00000
    311      16.1984      0.00000
    312      16.2089      0.00000
    313      16.2298      0.00000
    314      16.2494      0.00000
    315      16.3533      0.00000
    316      16.4331      0.00000
    317      16.4929      0.00000
    318      16.5002      0.00000
    319      16.5786      0.00000
    320      16.6394      0.00000
    321      16.6826      0.00000
    322      16.7780      0.00000
    323      16.8100      0.00000
    324      16.8712      0.00000
    325      16.8949      0.00000
    326      16.9572      0.00000
    327      17.0387      0.00000
    328      17.0669      0.00000
    329      17.1175      0.00000
    330      17.1850      0.00000
    331      17.2171      0.00000
    332      17.2481      0.00000
    333      17.2980      0.00000
    334      17.3695      0.00000
    335      17.3762      0.00000
    336      17.4168      0.00000
    337      17.4593      0.00000
    338      17.5337      0.00000
    339      17.6118      0.00000
    340      17.6768      0.00000
    341      17.7171      0.00000
    342      17.7395      0.00000
    343      17.7825      0.00000
    344      17.8348      0.00000
    345      17.8852      0.00000
    346      17.9867      0.00000
    347      18.0413      0.00000
    348      18.1128      0.00000
    349      18.1546      0.00000
    350      18.2223      0.00000
    351      18.2311      0.00000
    352      18.2860      0.00000
    353      18.3240      0.00000
    354      18.3972      0.00000
    355      18.4420      0.00000
    356      18.5109      0.00000
    357      18.5483      0.00000
    358      18.6432      0.00000
    359      18.6516      0.00000
    360      18.6962      0.00000
    361      18.7758      0.00000
    362      18.8256      0.00000
    363      18.8783      0.00000
    364      18.8939      0.00000
    365      18.9741      0.00000
    366      19.0031      0.00000
    367      19.0789      0.00000
    368      19.1015      0.00000
    369      19.1438      0.00000
    370      19.2294      0.00000
    371      19.2495      0.00000
    372      19.3402      0.00000
    373      19.3675      0.00000
    374      19.4194      0.00000
    375      19.4865      0.00000
    376      19.5268      0.00000
    377      19.5493      0.00000
    378      19.6445      0.00000
    379      19.6803      0.00000
    380      19.7230      0.00000
    381      19.7735      0.00000
    382      19.7958      0.00000
    383      19.8437      0.00000
    384      19.8930      0.00000
    385      19.9109      0.00000
    386      19.9781      0.00000
    387      20.0058      0.00000
    388      20.0326      0.00000
    389      20.1428      0.00000
    390      20.1792      0.00000
    391      20.2086      0.00000
    392      20.3100      0.00000
    393      20.3521      0.00000
    394      20.3970      0.00000
    395      20.4248      0.00000
    396      20.4836      0.00000
    397      20.5037      0.00000
    398      20.5597      0.00000
    399      20.5984      0.00000
    400      20.6103      0.00000
    401      20.6794      0.00000
    402      20.7617      0.00000
    403      20.8134      0.00000
    404      20.8447      0.00000
    405      20.8551      0.00000
    406      21.0449      0.00000
    407      21.0644      0.00000
    408      21.0908      0.00000
    409      21.1008      0.00000
    410      21.1546      0.00000
    411      21.2570      0.00000
    412      21.3069      0.00000
    413      21.3214      0.00000
    414      21.3847      0.00000
    415      21.4796      0.00000
    416      21.5725      0.00000
    417      21.5958      0.00000
    418      21.6162      0.00000
    419      21.6550      0.00000
    420      21.6725      0.00000
    421      21.7575      0.00000
    422      21.8028      0.00000
    423      21.8764      0.00000
    424      21.9625      0.00000
    425      22.0206      0.00000
    426      22.0398      0.00000
    427      22.0769      0.00000
    428      22.1125      0.00000
    429      22.2000      0.00000
    430      22.2758      0.00000
    431      22.3201      0.00000
    432      22.3425      0.00000
    433      22.4295      0.00000
    434      22.4762      0.00000
    435      22.5162      0.00000
    436      22.5991      0.00000
    437      22.6381      0.00000
    438      22.6991      0.00000
    439      22.8012      0.00000
    440      22.8087      0.00000
    441      22.8736      0.00000
    442      22.8960      0.00000
    443      22.9260      0.00000
    444      22.9963      0.00000
    445      23.0543      0.00000
    446      23.1623      0.00000
    447      23.1877      0.00000
    448      23.2066      0.00000
    449      23.2745      0.00000
    450      23.3036      0.00000
    451      23.3403      0.00000
    452      23.3787      0.00000
    453      23.4472      0.00000
    454      23.4868      0.00000
    455      23.5411      0.00000
    456      23.6134      0.00000
    457      23.6891      0.00000
    458      23.7722      0.00000
    459      23.8344      0.00000
    460      23.8625      0.00000
    461      23.9010      0.00000
    462      23.9470      0.00000
    463      24.0001      0.00000
    464      24.0484      0.00000
    465      24.0728      0.00000
    466      24.2226      0.00000
    467      24.2923      0.00000
    468      24.2990      0.00000
    469      24.3396      0.00000
    470      24.4325      0.00000
    471      24.4756      0.00000
    472      24.5706      0.00000
    473      24.5887      0.00000
    474      24.6707      0.00000
    475      24.7343      0.00000
    476      24.8608      0.00000
    477      24.8862      0.00000
    478      24.9338      0.00000
    479      25.0169      0.00000
    480      25.0552      0.00000
    481      25.1298      0.00000
    482      25.2171      0.00000
    483      25.2924      0.00000
    484      25.3130      0.00000
    485      25.4325      0.00000
    486      25.5156      0.00000
    487      25.6248      0.00000
    488      25.7216      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
  6.222   9.458  -0.001   0.001   0.009  -0.001   0.002   0.014
  9.458  14.371  -0.002   0.001   0.014  -0.002   0.003   0.022
 -0.001  -0.002  -2.077   0.000  -0.000  -3.505  -0.000   0.000
  0.001   0.001   0.000  -2.079   0.000  -0.000  -3.508   0.001
  0.009   0.014  -0.000   0.000  -2.076   0.000   0.001  -3.502
 -0.001  -0.002  -3.505  -0.000   0.000  -5.713  -0.001   0.000
  0.002   0.003  -0.000  -3.508   0.001  -0.001  -5.719   0.002
  0.014   0.022   0.000   0.001  -3.502   0.000   0.002  -5.709
 total augmentation occupancy for first ion, spin component:           1
  3.274  -0.825  -0.018  -0.285   0.227   0.002   0.086  -0.119
 -0.825   0.227  -0.001   0.064  -0.155   0.000  -0.021   0.059
 -0.018  -0.001   2.597   0.247  -0.058  -0.672  -0.064   0.016
 -0.285   0.064   0.247   2.784  -0.247  -0.064  -0.749   0.064
  0.227  -0.155  -0.058  -0.247   3.407   0.016   0.064  -0.896
  0.002   0.000  -0.672  -0.064   0.016   0.179   0.017  -0.004
  0.086  -0.021  -0.064  -0.749   0.064   0.017   0.206  -0.017
 -0.119   0.059   0.016   0.064  -0.896  -0.004  -0.017   0.243


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


    CHARGE:  cpu time    0.14: real time    0.14
    FORLOC:  cpu time    0.11: real time    0.11
    FORNL :  cpu time    1.55: real time    1.55
    FORCOR:  cpu time    0.30: real time    0.32
    FORHAR:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      847.00
      direct lattice vectors                 reciprocal lattice vectors
     5.521453025  3.187812390  8.020215246     0.090555873  0.052282458  0.041561644
    -5.521453025  3.187812390  8.020215246    -0.090555873  0.052282458  0.041561644
     0.000000000 -6.375624780  8.020215246     0.000000000 -0.104564916  0.041561644

  length of vectors
    10.245606079 10.245606079 10.245606079     0.112521962  0.112521962  0.112521962


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.442E+02 -.108E+02 -.212E+02   -.480E+02 0.113E+02 0.211E+02   0.307E+01 0.458E+00 0.226E+01   -.225E-02 0.119E-02 0.218E-02
   -.343E+02 0.192E+02 -.284E+02   0.358E+02 -.186E+02 0.283E+02   -.222E+01 -.185E+00 0.112E+01   -.476E-03 0.102E-03 0.959E-03
   0.521E+00 -.125E+02 -.358E+02   0.208E+01 0.128E+02 0.368E+02   -.497E+01 -.669E+01 -.165E+01   -.436E-02 -.107E-02 -.133E-02
   0.508E+02 0.942E+01 0.186E+02   -.553E+02 -.102E+02 -.184E+02   0.441E+01 -.241E+01 -.411E-01   0.737E-02 -.585E-03 -.176E-02
   -.253E+02 -.448E+02 0.192E+02   0.263E+02 0.463E+02 -.195E+02   -.187E+01 -.833E+00 -.153E+01   -.415E-02 0.436E-02 -.442E-02
   -.231E+02 0.411E+02 0.103E+02   0.245E+02 -.448E+02 -.104E+02   0.604E-01 0.312E+01 -.779E+00   -.158E-02 0.231E-02 0.673E-03
   -.504E+02 0.247E+00 0.159E+02   0.553E+02 0.117E+01 -.163E+02   -.495E+01 0.108E+01 -.444E+00   -.731E-03 -.150E-02 -.500E-02
   0.315E+02 -.478E+02 0.117E+02   -.346E+02 0.522E+02 -.119E+02   0.390E+01 -.215E+01 0.172E+01   0.338E-02 0.969E-04 0.945E-03
   0.942E+01 0.728E+02 0.151E+02   -.963E+01 -.780E+02 -.148E+02   0.168E+01 0.193E+01 0.198E+01   0.881E-03 0.319E-02 -.327E-02
   -.406E+02 -.119E+02 -.160E+02   0.456E+02 0.113E+02 0.166E+02   -.708E+01 0.620E+00 0.978E-01   -.203E-02 -.719E-03 0.449E-02
   0.742E+00 0.202E+02 -.372E+02   -.150E+01 -.206E+02 0.396E+02   0.298E+01 0.552E+01 -.220E+01   -.154E-02 -.555E-03 -.121E-02
   0.723E+01 -.361E+02 -.350E+02   -.559E+01 0.375E+02 0.362E+02   -.256E+01 0.636E+00 -.242E+01   -.728E-04 0.143E-02 -.470E-02
   0.835E+01 -.451E+02 0.256E+01   -.963E+01 0.483E+02 -.404E+01   0.394E+00 -.408E+01 0.205E+01   0.520E-03 0.236E-02 0.232E-02
   0.499E+02 -.208E+01 -.981E+00   -.509E+02 0.863E+00 -.190E+01   0.105E+01 0.403E+01 0.603E+01   0.140E-02 -.270E-02 0.147E-03
   -.144E+02 0.117E+02 -.110E+02   0.166E+02 -.129E+02 0.100E+02   -.419E+01 -.110E-01 0.172E+01   -.481E-02 0.143E-03 0.102E-04
   0.271E+02 0.201E+02 -.110E+02   -.302E+02 -.200E+02 0.130E+02   0.325E+01 -.181E+01 -.247E+01   0.473E-02 -.184E-02 -.344E-03
   0.206E+02 -.267E+02 0.128E+02   -.227E+02 0.289E+02 -.118E+02   0.333E+01 -.197E+01 -.433E+01   -.308E-02 0.298E-03 -.189E-02
   -.639E+01 -.205E+01 -.543E+01   0.656E+01 0.188E+01 0.594E+01   -.398E+01 0.695E+00 -.234E+01   -.378E-02 -.900E-03 0.509E-03
   -.606E+01 0.238E+02 0.388E+01   0.773E+01 -.257E+02 -.109E+01   -.399E+01 0.366E+01 -.450E+01   -.326E-02 -.572E-02 0.649E-03
   -.277E+02 -.250E+02 -.547E+01   0.278E+02 0.244E+02 0.497E+01   0.284E+00 0.134E+01 0.322E+00   0.474E-03 -.139E-02 0.509E-02
   0.266E+02 0.219E+02 -.377E+02   -.279E+02 -.239E+02 0.417E+02   0.855E+00 0.345E+01 -.242E+01   0.108E-02 0.218E-02 -.654E-02
   -.117E+02 -.303E+02 0.328E+01   0.141E+02 0.331E+02 -.629E+01   -.134E+01 -.172E+01 0.228E+01   -.169E-02 -.544E-03 0.461E-02
   -.424E+02 0.249E+02 0.199E+01   0.449E+02 -.269E+02 -.345E+01   -.481E+01 0.104E+01 -.383E+00   -.258E-02 -.243E-02 -.207E-02
   0.788E+01 0.319E+02 0.161E+02   -.706E+01 -.330E+02 -.200E+02   0.189E-01 0.342E+01 0.302E+01   0.795E-03 0.262E-02 -.428E-02
   0.360E+02 -.224E+02 -.525E+02   -.370E+02 0.258E+02 0.534E+02   -.139E+01 -.497E+01 -.336E+01   0.288E-02 -.140E-02 -.332E-02
   0.309E+02 0.227E+02 -.292E+02   -.340E+02 -.241E+02 0.322E+02   0.500E+01 0.216E+01 -.508E+01   0.632E-03 -.186E-03 -.229E-02
   -.280E+02 0.404E+02 -.513E+02   0.312E+02 -.432E+02 0.542E+02   -.368E+01 0.234E+01 -.243E+01   0.456E-04 0.103E-02 0.155E-02
   -.262E+01 0.252E+02 0.529E+02   0.377E+01 -.295E+02 -.555E+02   -.268E+00 0.797E+01 0.324E+01   -.819E-03 -.443E-02 -.939E-03
   0.386E+02 -.863E+01 0.894E+01   -.425E+02 0.930E+01 -.972E+01   0.664E+01 -.154E+01 0.390E+01   -.145E-02 -.162E-02 0.764E-03
   -.591E+01 -.281E+02 0.607E+02   0.530E+01 0.296E+02 -.622E+02   0.920E+00 0.270E-01 0.472E+00   0.182E-02 -.235E-02 0.133E-02
   0.166E+02 0.505E+02 0.214E+02   -.157E+02 -.506E+02 -.214E+02   -.202E+01 0.536E+00 -.250E+01   -.310E-02 -.615E-02 -.184E-02
   -.416E+02 0.334E+01 0.435E+02   0.437E+02 -.365E+01 -.437E+02   -.425E+00 0.444E+00 -.289E+01   -.220E-02 0.301E-02 -.126E-02
   0.223E+01 -.248E+01 0.539E+02   -.377E+01 0.467E+01 -.569E+02   0.358E+01 -.516E+01 0.446E+01   0.157E-03 -.496E-02 0.807E-02
   -.229E+02 -.325E+02 -.543E+02   0.244E+02 0.351E+02 0.577E+02   0.228E+00 -.372E+01 -.282E+01   0.472E-03 -.347E-03 0.132E-02
   -.406E+01 0.189E+02 -.437E+02   0.335E+01 -.207E+02 0.447E+02   -.145E+01 -.542E+00 0.457E+00   0.437E-02 0.329E-02 -.224E-02
   0.146E+02 0.410E+02 -.311E+02   -.178E+02 -.443E+02 0.340E+02   0.489E+01 0.319E+01 -.442E+01   0.497E-03 0.160E-02 0.199E-02
   0.123E+02 -.635E+02 0.194E+02   -.123E+02 0.689E+02 -.213E+02   -.146E+01 -.309E+01 0.158E+01   0.444E-02 -.394E-02 0.152E-03
   0.272E+02 0.155E+02 0.228E+02   -.317E+02 -.166E+02 -.244E+02   0.582E+01 0.205E+01 0.327E+01   -.280E-02 0.924E-03 -.110E-03
   -.319E+02 0.347E+02 0.183E+02   0.355E+02 -.395E+02 -.191E+02   -.220E+01 -.169E+00 0.304E+01   0.260E-02 -.307E-02 0.414E-03
   0.146E+02 0.478E+02 -.207E+02   -.135E+02 -.532E+02 0.225E+02   -.268E+01 0.208E+01 0.130E+01   -.137E-02 -.422E-02 0.189E-02
   0.281E+02 0.130E+01 -.887E+01   -.328E+02 0.941E+00 0.974E+01   0.615E+01 -.371E+01 -.217E+01   -.921E-03 0.134E-02 -.176E-02
   -.299E+02 -.356E+01 -.447E+01   0.326E+02 0.731E+01 0.542E+01   -.473E+01 -.492E+01 -.201E+01   -.301E-02 0.263E-02 -.131E-02
   -.139E+02 0.244E+02 -.270E+02   0.132E+02 -.290E+02 0.301E+02   0.360E+00 0.574E+01 -.259E+01   -.695E-03 -.370E-02 -.408E-02
   -.363E+02 -.655E+01 -.173E+00   0.415E+02 0.709E+01 0.123E+01   -.478E+01 -.222E+01 -.251E+01   -.739E-03 0.164E-02 -.158E-03
   0.260E+02 -.785E+01 -.110E+02   -.294E+02 0.120E+02 0.124E+02   0.368E+01 -.374E+01 -.118E+01   0.906E-03 0.476E-02 0.193E-03
   -.171E+02 -.450E+02 0.167E+02   0.175E+02 0.496E+02 -.180E+02   0.191E+01 -.451E+01 0.928E+00   0.231E-02 0.205E-02 -.275E-02
   -.343E+02 0.441E+02 0.126E+02   0.407E+02 -.476E+02 -.151E+02   -.344E+01 -.141E+01 0.375E+01   0.799E-02 0.505E-02 0.186E-02
   0.318E+02 0.284E+02 0.242E+02   -.344E+02 -.317E+02 -.251E+02   0.149E+01 0.328E+01 0.253E+01   -.910E-03 0.653E-03 0.201E-02
   -.124E+02 0.713E+01 0.434E+02   0.137E+02 -.815E+01 -.471E+02   -.493E+01 0.574E+00 0.576E+01   0.692E-02 -.119E-02 0.493E-03
   0.263E+01 -.203E+02 0.436E+02   -.284E+01 0.222E+02 -.455E+02   0.856E+00 -.364E+01 0.392E+01   0.409E-02 0.564E-03 -.140E-02
   -.545E+01 0.136E+02 0.640E+02   0.522E+01 -.144E+02 -.662E+02   -.104E+01 0.368E+01 0.176E+01   0.180E-02 -.313E-02 0.853E-02
   -.914E+01 -.459E+02 -.439E+02   0.830E+01 0.478E+02 0.433E+02   0.287E+01 -.960E+00 -.106E+01   -.112E-02 -.520E-02 0.242E-02
   -.197E+00 0.141E+02 -.375E+02   -.202E+01 -.167E+02 0.406E+02   0.215E+01 0.312E+01 -.234E+01   -.144E-02 -.445E-02 0.109E-02
   0.325E+02 -.232E+02 -.284E+02   -.355E+02 0.255E+02 0.316E+02   0.344E+01 -.415E+01 -.194E+01   0.892E-03 -.544E-02 0.147E-02
   -.302E+02 0.117E+02 0.178E+02   0.316E+02 -.136E+02 -.201E+02   -.325E+01 0.247E+01 0.298E+01   -.259E-02 -.370E-02 0.493E-03
   0.934E+01 -.435E+02 0.491E+01   -.926E+01 0.473E+02 -.460E+01   0.195E+01 -.446E+01 -.227E+01   -.427E-03 -.518E-03 0.335E-02
   0.350E+02 0.759E+01 -.744E+00   -.385E+02 -.819E+01 0.126E+01   0.241E+01 0.144E+01 -.176E+01   -.565E-02 -.851E-02 0.740E-02
   -.242E+02 -.350E+02 0.997E+01   0.269E+02 0.377E+02 -.104E+02   -.131E+01 -.170E+01 0.121E+00   0.615E-02 -.240E-02 -.603E-03
   -.187E+02 0.320E+02 0.203E+02   0.199E+02 -.359E+02 -.216E+02   -.225E+00 0.438E+01 0.471E+00   0.796E-03 -.345E-02 0.736E-02
   0.254E+02 -.222E+02 0.282E+02   -.281E+02 0.240E+02 -.287E+02   0.484E+01 -.759E+00 0.197E+01   -.302E-02 -.355E-02 0.582E-02
   0.209E+02 -.904E+01 -.104E+02   -.233E+02 0.107E+02 0.139E+02   0.522E+00 -.107E+01 -.274E+01   0.604E-02 0.152E-02 0.782E-03
   -.172E+01 0.566E+01 -.539E+01   0.220E+01 -.842E+01 0.830E+01   0.668E+00 0.507E+01 -.687E+01   0.502E-02 0.346E-02 -.605E-02
   -.120E+02 -.155E+02 0.257E+01   0.141E+02 0.159E+02 -.113E+01   -.204E+01 -.252E+01 -.215E+01   -.772E-02 0.159E-02 -.145E-03
   0.734E+01 -.182E+02 0.153E+02   -.776E+01 0.200E+02 -.156E+02   0.510E+00 -.273E+01 0.564E+00   0.523E-05 -.199E-02 0.428E-04
   0.352E+01 -.641E+01 -.139E+02   -.359E+01 0.876E+01 0.107E+02   0.257E+01 -.490E+01 0.377E+01   -.229E-02 -.315E-03 -.328E-02
   -.161E+02 -.479E+00 0.969E+01   0.185E+02 -.102E+01 -.141E+02   -.950E+00 0.890E-01 0.252E+01   -.224E-02 -.298E-02 0.512E-02
   0.202E+02 -.418E+01 0.124E+02   -.227E+02 0.438E+01 -.142E+02   0.107E+01 -.265E+00 0.190E+01   -.389E-02 -.125E-02 -.306E-03
   -.103E+02 0.396E+02 -.183E+01   0.995E+01 -.439E+02 0.171E+01   -.112E+01 0.409E+01 -.148E+00   0.208E-02 0.118E-02 0.110E-02
   -.238E+02 -.359E+02 -.244E+01   0.285E+02 0.411E+02 0.108E+01   -.337E+01 -.121E+01 -.117E+01   0.375E-02 0.291E-02 -.449E-03
   0.256E+02 0.208E+01 -.326E-01   -.306E+02 -.393E+01 0.159E+01   0.495E+01 0.318E+01 -.150E+01   -.227E-03 -.360E-02 -.423E-02
   -.915E+01 -.204E+02 0.125E+02   0.920E+01 0.250E+02 -.113E+02   -.752E+00 -.414E+01 -.161E+01   -.261E-02 -.128E-02 0.377E-02
   -.334E+02 -.947E+00 0.105E+02   0.379E+02 -.158E+01 -.105E+02   -.327E+01 0.484E+01 -.971E+00   -.337E-02 -.125E-02 0.223E-02
   0.403E+02 -.830E+01 0.704E+01   -.411E+02 0.873E+01 -.958E+01   0.205E+01 -.233E+01 0.694E+01   -.754E-04 -.109E-02 0.337E-02
   -.184E+02 0.263E+02 -.127E+01   0.200E+02 -.275E+02 -.202E+01   -.156E+01 0.147E+01 0.728E+01   -.423E-02 0.288E-02 -.202E-02
   -.462E+02 -.204E+02 0.230E+02   0.473E+02 0.221E+02 -.266E+02   -.148E+01 -.241E+00 0.316E+01   -.116E-02 0.140E-02 -.166E-02
   0.319E+02 0.213E+02 -.814E+01   -.325E+02 -.221E+02 0.120E+02   0.186E+01 -.105E+01 -.369E+01   -.453E-02 0.691E-03 0.468E-02
   -.603E+01 -.830E+01 -.191E+02   0.622E+01 0.954E+01 0.233E+02   0.497E+00 -.221E+01 -.284E+01   0.405E-02 -.823E-03 -.501E-02
   -.346E+02 0.155E+02 -.233E+02   0.366E+02 -.170E+02 0.271E+02   -.254E+01 0.649E+00 -.350E+01   0.162E-02 0.172E-02 -.980E-03
   -.107E+01 0.712E+01 -.396E+02   0.224E+01 -.769E+01 0.432E+02   -.275E+01 0.148E+01 -.808E+01   -.104E-02 -.227E-02 0.124E-02
   -.919E+01 0.219E+02 -.503E+02   0.954E+01 -.205E+02 0.548E+02   0.307E+00 -.233E+01 -.681E+01   -.190E-02 0.705E-02 0.101E-03
   -.578E-01 0.517E+01 -.608E+02   -.496E+00 -.686E+01 0.666E+02   0.156E+01 -.601E+00 -.370E+01   -.115E-02 -.757E-03 0.166E-02
   -.103E+02 -.148E+02 0.832E+02   0.116E+02 0.171E+02 -.904E+02   -.281E+01 0.223E+01 0.216E+01   0.175E-02 0.739E-02 0.765E-03
   0.218E+01 0.136E+02 0.652E+02   -.279E+01 -.154E+02 -.709E+02   0.169E+01 0.187E+01 0.670E+01   0.208E-02 -.713E-04 -.180E-02
   0.697E+01 -.139E+02 0.714E+02   -.745E+01 0.156E+02 -.773E+02   0.304E-01 -.770E+00 0.516E+01   0.969E-03 0.132E-02 -.550E-02
   -.158E+02 0.188E+02 0.788E+02   0.175E+02 -.202E+02 -.813E+02   -.232E+01 0.218E+01 0.246E+01   0.226E-02 0.413E-02 -.248E-02
   0.130E+02 -.517E+02 0.813E+02   -.135E+02 0.559E+02 -.840E+02   -.154E+01 -.806E+00 0.136E+01   0.390E-02 0.575E-02 -.561E-02
   0.277E+02 0.178E+02 0.666E+02   -.298E+02 -.195E+02 -.689E+02   0.226E+01 0.369E+00 0.104E+01   -.254E-02 0.280E-02 -.151E-02
   -.324E+01 -.301E+00 -.613E+02   0.392E+01 0.104E+01 0.629E+02   -.403E+01 -.163E+01 -.151E+01   -.170E-02 0.380E-02 -.614E-03
   0.899E+01 0.122E+02 -.738E+02   -.843E+01 -.133E+02 0.747E+02   -.252E+01 0.340E+01 -.995E+00   0.808E-03 -.260E-02 0.615E-03
   0.456E+00 0.397E+01 -.754E+02   -.559E+00 -.377E+01 0.782E+02   0.175E+01 0.103E+00 -.436E+01   -.542E-03 0.467E-02 -.842E-03
   -.399E+02 0.237E+02 -.630E+02   0.414E+02 -.237E+02 0.655E+02   -.308E+01 -.745E+00 -.383E+01   0.305E-02 0.214E-02 0.256E-02
   -.138E+01 -.680E+02 -.660E+02   0.306E+01 0.698E+02 0.684E+02   -.217E+01 -.216E+01 -.527E+00   0.496E-02 0.141E-02 0.149E-02
   0.570E+02 0.299E+02 -.217E+02   -.592E+02 -.318E+02 0.227E+02   0.210E+01 0.385E+01 -.249E+01   -.790E-03 0.148E-02 0.158E-02
   -.276E+02 -.165E+02 0.465E+02   0.270E+02 0.181E+02 -.482E+02   0.183E+01 -.486E+01 0.329E+01   -.171E-03 0.464E-02 -.114E-02
   0.222E+01 0.523E+02 0.289E+02   -.295E+01 -.543E+02 -.297E+02   0.386E+00 -.199E+00 0.425E+01   -.384E-02 -.375E-02 -.215E-03
   0.391E+02 -.328E+02 0.323E+02   -.393E+02 0.344E+02 -.334E+02   -.669E+00 -.125E+01 -.305E+00   -.100E-02 0.544E-02 0.209E-02
   -.390E+02 -.274E+01 0.740E+02   0.402E+02 0.251E+01 -.772E+02   -.147E+01 0.323E+00 0.327E+01   -.135E-03 0.205E-02 -.152E-02
   0.381E+02 0.315E+02 0.453E+02   -.347E+02 -.331E+02 -.468E+02   -.333E+01 -.453E+00 0.279E+01   -.467E-03 -.373E-02 0.251E-02
   -.580E+01 -.447E+02 -.581E+02   0.384E+01 0.468E+02 0.602E+02   0.253E+01 -.780E+00 -.334E+01   0.825E-03 -.287E-05 -.922E-03
   0.271E+02 -.480E+01 -.302E+02   -.276E+02 0.224E+01 0.280E+02   -.239E-01 0.675E+01 0.317E+01   0.432E-03 0.133E-02 -.896E-03
   0.113E+02 -.622E+02 0.480E+02   -.114E+02 0.642E+02 -.488E+02   0.817E+00 -.102E+01 0.137E+01   -.705E-03 -.130E-02 0.847E-04
   -.650E+01 -.161E+02 0.287E+01   0.710E+01 0.168E+02 -.259E+01   0.130E+01 -.704E+00 0.491E+00   0.291E-03 0.366E-02 -.333E-03
   -.246E+02 0.272E+01 -.427E+01   0.268E+02 -.403E+01 0.420E+01   -.794E+00 0.233E+01 0.356E+01   0.254E-03 -.112E-02 -.118E-02
   -.126E+02 0.153E+02 -.290E+02   0.122E+02 -.122E+02 0.281E+02   0.410E+00 -.311E+01 0.308E+00   -.359E-02 -.104E-02 -.921E-03
   -.353E+01 -.649E+01 -.471E+02   0.466E+01 0.650E+01 0.514E+02   -.232E+01 -.282E+01 0.840E+00   0.112E-02 0.205E-02 0.437E-02
   0.503E+02 0.139E+02 -.212E+02   -.530E+02 -.118E+02 0.237E+02   0.159E+01 -.350E+01 -.208E+01   0.160E-02 0.193E-02 -.365E-02
   -.285E+02 0.305E+02 -.584E+02   0.297E+02 -.337E+02 0.605E+02   -.932E+00 0.328E+01 -.291E+01   0.642E-03 0.214E-03 0.940E-03
 -----------------------------------------------------------------------------------------------
   0.114E+02 0.356E+01 0.492E-01   -.259E-12 -.355E-13 0.782E-13   -.113E+02 -.359E+01 -.680E-01   -.266E-02 0.332E-03 0.952E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.04940      1.59665      4.05271        -0.707142      1.038779      2.123537
     -1.82903      0.18908      4.13118        -0.662535      0.395961      0.991733
      0.96924     -1.21815      4.16919        -2.372691     -6.419052     -0.576590
      0.91259     -1.36394     19.85875        -0.137274     -3.212441      0.101280
     -1.78547     -0.07297     20.00716        -0.843212      0.716395     -1.879770
      0.81799      1.74501     19.89010         1.407286     -0.581069     -0.927499
     -0.82603      4.62861     12.00740        -0.065767      2.499252     -0.812838
      1.72044      0.07361     19.61129         0.880224      2.265341      1.460284
     -0.93664      1.68275     19.63174         1.481298     -3.270747      2.309263
     -0.71180     -4.68192     12.07556        -2.003776      0.103769      0.622861
     -3.52708      3.10884     12.36823         2.225161      5.102487      0.166603
     -0.97562     -1.62975      4.35842        -0.920973      2.102101     -1.255367
      2.09810     -3.46417     11.11283        -0.884881     -0.889285      0.581635
      2.16806      3.45783     10.95910         0.115223      2.811030      3.147671
     -4.05765      0.38298     11.16342        -2.045279     -1.177937      0.722377
      1.89786      3.78808     12.92531         0.178270     -1.692573     -0.467438
      1.97615     -3.56057     13.11219         1.174820      0.259643     -3.370866
     -4.02346     -0.07167     12.91638        -3.805695      0.524859     -1.832896
     -1.78927      3.54737     13.09208        -2.318571      1.774378     -1.713121
     -2.00985     -3.26868     12.78012         0.351937      0.755858     -0.166650
      3.86710     -0.43513     12.73729        -0.451685      1.510294      1.572968
     -2.03289     -3.49626     11.04888         1.018050      1.093246     -0.722860
     -1.87128      3.43364     11.35071        -2.304451     -0.994511     -1.849975
      4.00612     -0.15592     11.00738         0.840582      2.328301     -0.906063
      1.80729      2.12065     10.20767        -2.339517     -1.560060     -2.400478
     -2.75159      0.34589     10.19582         1.966524      0.751607     -2.079413
      1.16063     -2.38636     10.04262        -0.470347     -0.448466      0.502275
      1.30442     -2.32158     13.84425         0.882846      3.574034      0.662504
     -2.82930     -0.20060     13.93530         2.779411     -0.871758      3.116707
      1.00480      2.61427     14.04377         0.308112      1.546869     -1.029225
     -1.70643     -2.10869     14.29715        -1.174923      0.433110     -2.501392
      2.33397     -0.41639     14.05397         1.673908      0.140682     -3.154145
     -0.99959      2.74514     14.15644         2.034809     -2.982124      1.472141
     -1.69612      2.13015     10.17454         1.676060     -1.108207      0.568813
      2.72946      0.49523     10.12132        -2.159617     -2.321759      1.453266
     -1.14826     -2.46085     10.04722         1.714895     -0.155659     -1.597578
      1.40809      2.37292      8.35624        -1.519153      2.291119     -0.258867
     -2.64317     -0.08108      8.24123         1.354928      0.932042      1.757143
      1.39064     -1.85779      8.26505         1.373307     -4.941665      2.255154
      1.13157     -2.30728     15.52990        -1.586173     -3.364303      3.085449
     -2.88978      0.34675     15.77887         1.478201     -1.465286     -1.302791
      1.60200      2.31305     15.74611        -1.960409     -1.163255     -1.063156
     -1.25050     -2.35191     15.89258        -0.379688      1.178010      0.465487
      2.68414      0.28835     15.66093         0.352649     -1.671587     -1.454567
     -1.43983      2.33676     15.80270         0.289903      0.440506      0.248156
     -1.30203      2.47863      8.50016         2.328769      0.163752     -0.401947
      2.76042      0.01965      8.43351         3.014350     -4.876967      1.304445
     -1.34473     -2.27178      8.13475        -1.154104     -0.000162      1.594605
     -4.21615     -3.50486     14.54068        -3.580813     -0.445839      2.106080
      5.45598     -2.16243     14.66620         0.649984     -1.782120      2.005837
     -0.69882      5.52815     14.73799        -1.272431      2.835211     -0.463389
      0.65845      0.55658      1.47136         2.032789      0.943071     -1.577715
      5.44309      2.20608      9.40147        -0.068312      0.527408      0.790821
      4.37390     -2.48480     17.28700         0.423482     -1.806373      1.316835
     -4.02378      2.39436      8.33107        -1.810129      0.504289      0.641879
     -0.21292     -4.61822      8.43160         2.029381     -0.629015     -1.949389
      4.14785      2.29546      8.39695        -1.128329      0.834829     -1.237108
     -4.29455     -2.33539     15.81581         1.414949      1.016294     -0.307657
      0.05564      4.66647     15.90402         1.001617      0.549438     -0.853049
      3.86519     -2.70226     15.41463         2.119690      1.082069      1.434496
     -3.43442     -4.11324     13.19849        -1.877086      0.641245      0.742166
      5.29109     -1.13238     13.47420         1.158346      2.313845     -3.959380
      3.67246     -4.06665     13.48368         0.076616     -2.119956     -0.711099
     -3.55949     -2.06154     18.78282         0.087967     -0.860504      0.293803
      5.22946      1.43779     10.80631         2.504048     -2.557837      0.489944
      3.57244     -1.97363     18.75300         1.463981     -1.417611     -1.896591
     -2.64496      1.58978      8.78963        -1.395855     -0.059525      0.098170
      0.12335     -2.99741      8.70867        -1.462321     -0.261910     -0.272930
      2.72803      1.50943      8.92322         1.284692      3.983016     -2.531023
     -2.83777     -1.53583     15.51148        -0.011152      1.319463      0.049757
      0.11826      3.10107     15.47932        -0.703411      0.463169     -0.402125
      2.58193     -1.72119     15.24872         1.287480      2.307702     -0.995368
      2.03139     -1.01430     18.29083         1.178633     -1.900815      4.398998
      0.07136      2.69147     18.28730         0.094330      0.199922      3.995480
     -1.98560     -1.29627     18.56933        -0.351805      1.431197     -0.406310
      2.06766      1.30774      5.74894         1.317852     -1.759625      0.186332
     -0.01634     -2.28880      5.52245         0.693417     -0.969493      1.281866
     -1.82082      1.52729      5.55202        -0.523888     -0.851087      0.353854
      1.76848     -0.98863     16.77126        -1.588756      0.910520     -4.426443
      0.03155      1.97662     16.87349         0.652880     -0.886594     -2.354412
     -1.83221     -0.78835     16.80630         1.003074     -2.289235      2.094396
      1.82869      0.84664      7.50760        -1.529402      4.530158     -5.099210
     -0.09997     -1.75400      7.11343         1.086503      0.016335      0.992639
     -1.55361      1.08011      7.26855        -0.452502      0.917417     -0.744803
      0.91444     -0.45885      7.81866        -0.660668      0.765895     -0.084226
      0.16870      1.02848      7.95946        -2.022445      3.479661     -1.287265
     -0.94486     -0.38230      7.94231         0.114321     -1.330627     -1.256360
      1.15861      0.65761     16.21158        -3.350026     -0.889296      0.052647
      0.09267     -1.08217     16.10683        -1.958297      2.267353     -0.096883
     -1.08602      0.64050     16.41838         1.646547      0.306673     -1.594035
      1.54518     -0.73345      9.82296        -1.530129     -0.742526     -1.407215
      0.07905      1.85580      9.50311        -0.491776     -0.401599      1.841929
     -1.56873     -0.92092      9.60921        -0.077555      1.919913     -1.456383
      1.30071      1.05289     14.22136         1.175047     -3.219699      1.545357
     -0.12454     -1.51025     14.25305        -0.350941     -2.242176      3.411032
     -1.57566      0.99391     14.68321        -0.879888      0.416562     -1.397684
      0.70484     -0.47678     13.20484        -0.254292      0.094675      0.064434
     -1.81395     -1.29528     12.80044         0.044733     -2.076872      1.323609
     -1.12788      0.47166     10.75825         0.582525      1.338751     -1.216036
      2.52617      2.03300     12.55363        -0.495043      4.191122      0.953683
     -1.24706      0.29988     13.18455         0.748655      0.973141      0.565314
     -0.15673      0.11704     14.70956         1.887844     -0.025460      0.764108
     -0.59768     -0.51419     11.92832         1.374241      1.008771      3.481872
     -3.67363      2.64729     10.25255        -0.026807     -0.009127     -0.599459
      0.09270      0.16256      9.25009        -1.181793     -2.810724      5.138692
      2.88859      0.69685     11.85256        -1.074965     -1.436501      0.422688
     -0.06865     -1.12383     10.55848         0.351707      0.099862     -0.825262
 -----------------------------------------------------------------------------------
    total drift:                                0.010175     -0.028619     -0.009230


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -685.12681188 eV

  energy  without entropy=     -685.08124687  energy(sigma->0) =     -685.11162354
 
 d Force = 0.4170108E+00[-0.153E+01, 0.237E+01]  d Energy = 0.3959251E+00 0.211E-01
 d Force = 0.2969056E+02[ 0.224E+02, 0.370E+02]  d Ewald  = 0.2967172E+02 0.188E-01


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


    POTLOK:  cpu time    0.18: real time    0.18


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


scaling velocities: factor=    0.9926

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -685.126812  see above
  kinetic energy EKIN   =        27.403287
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -657.723525 eV

  maximum distance moved by ions :      0.11E-01

    WAVPRE:  cpu time    0.48: real time    0.48
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.58: real time    0.58
 Prediction of Wavefunctions ALPHA= 1.880 BETA=-0.941
     LOOP+:  cpu time   26.92: real time   26.94


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


    POTLOK:  cpu time    0.14: real time    0.14
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.17: real time    6.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.16: real time    0.16
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.50: real time    6.50

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.6630595E-01  (-0.2635467E+00)
 number of electron     321.0000000 magnetization 
 augmentation part       -1.5150611 magnetization 

 Broyden mixing:
  rms(total) = 0.83289E-01    rms(broyden)= 0.82502E-01
  rms(prec ) = 0.11160E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8361.69640723
  -Hartree energ DENC   =     -1347.63249432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.05929411
  PAW double counting   =     28318.74013162   -28235.26953309
  entropy T*S    EENTRO =        -0.04246024
  eigenvalues    EBANDS =      -387.72140748
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.19314637 eV

  energy without entropy =     -685.15068612  energy(sigma->0) =     -685.17899295


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




----------------------------------------- Iteration   49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.89: real time    0.89
  RMM-DIIS:  cpu time    3.13: real time    3.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.44: real time    4.44

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1036245E+00  (-0.1135516E+00)
 number of electron     321.0000000 magnetization 
 augmentation part       -1.5287716 magnetization 

 Broyden mixing:
  rms(total) = 0.47147E-01    rms(broyden)= 0.46953E-01
  rms(prec ) = 0.58880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  0.7439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8361.69640723
  -Hartree energ DENC   =     -1347.49441643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.03827272
  PAW double counting   =     28323.69539702   -28240.23257650
  entropy T*S    EENTRO =        -0.03705410
  eigenvalues    EBANDS =      -387.93971659
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.29677083 eV

  energy without entropy =     -685.25971673  energy(sigma->0) =     -685.28441946


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




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.14: real time    0.14
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.88: real time    0.88
  RMM-DIIS:  cpu time    3.18: real time    3.18
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.47: real time    4.48

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1002672E-02  (-0.6657171E-03)
 number of electron     321.0000000 magnetization 
 augmentation part       -1.5288329 magnetization 

 Broyden mixing:
  rms(total) = 0.31689E-01    rms(broyden)= 0.31673E-01
  rms(prec ) = 0.36833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3064
  1.2492  1.3635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8361.69640723
  -Hartree energ DENC   =     -1347.56488239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.03652876
  PAW double counting   =     28326.80791076   -28243.34308896
  entropy T*S    EENTRO =        -0.03968625
  eigenvalues    EBANDS =      -387.86587313
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.29576816 eV

  energy without entropy =     -685.25608191  energy(sigma->0) =     -685.28253941


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




----------------------------------------- Iteration   49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.14: real time    0.14
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.84: real time    0.84
  RMM-DIIS:  cpu time    3.19: real time    3.19
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.45: real time    4.45

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.4612101E-03  (-0.6231257E-04)
 number of electron     321.0000000 magnetization 
 augmentation part       -1.5288724 magnetization 

 Broyden mixing:
  rms(total) = 0.15345E-01    rms(broyden)= 0.15343E-01
  rms(prec ) = 0.19277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3050
  2.1438  1.0935  0.6775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8361.69640723
  -Hartree energ DENC   =     -1347.58159370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.03608542
  PAW double counting   =     28328.82141084   -28245.35470010
  entropy T*S    EENTRO =        -0.03815893
  eigenvalues    EBANDS =      -387.85167353
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.29530695 eV

  energy without entropy =     -685.25714802  energy(sigma->0) =     -685.28258731


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




----------------------------------------- Iteration   49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.13: real time    0.13
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.85: real time    0.85
  RMM-DIIS:  cpu time    2.89: real time    2.89
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.16: real time    4.17

 eigenvalue-minimisations  :   915
 total energy-change (2. order) : 0.1091746E-03  (-0.1803723E-04)
 number of electron     321.0000000 magnetization 
 augmentation part       -1.5288350 magnetization 

 Broyden mixing:
  rms(total) = 0.35758E-02    rms(broyden)= 0.35743E-02
  rms(prec ) = 0.43002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  2.3858  1.2926  1.0244  0.6623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8361.69640723
  -Hartree energ DENC   =     -1347.60531514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.03603348
  PAW double counting   =     28330.17857119   -28246.71055096
  entropy T*S    EENTRO =        -0.03925845
  eigenvalues    EBANDS =      -387.82800093
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.29519777 eV

  energy without entropy =     -685.25593932  energy(sigma->0) =     -685.28211162


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




----------------------------------------- Iteration   49(   6)  ---------------------------------------


    POTLOK:  cpu time    0.14: real time    0.14
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.87: real time    0.86
  RMM-DIIS:  cpu time    2.20: real time    2.20
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.34: real time    3.34

 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.5872062E-07  (-0.9819470E-06)
 number of electron     321.0000000 magnetization 
 augmentation part       -1.5288350 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8361.69640723
  -Hartree energ DENC   =     -1347.60826323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.03627021
  PAW double counting   =     28330.61381096   -28247.14554074
  entropy T*S    EENTRO =        -0.03920106
  eigenvalues    EBANDS =      -387.82559703
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.29519783 eV

  energy without entropy =     -685.25599677  energy(sigma->0) =     -685.28213081


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -26.6064       2 -27.8814       3 -27.8721       4 -26.8131       5 -26.7862
       6 -26.8880       7 -26.8569       8 -26.8709       9 -26.8922      10 -27.2597
      11 -27.1954      12 -27.7263      13 -26.9033      14 -26.9724      15 -26.7999
      16 -27.4753      17 -26.2759      18 -26.8157      19 -26.6185      20 -27.5261
      21 -27.6625      22 -26.4208      23 -27.2404      24 -27.7122      25 -27.0081
      26 -27.2447      27 -26.8776      28 -27.1157      29 -27.6861      30 -26.9259
      31 -27.5005      32 -27.6517      33 -26.8794      34 -27.4815      35 -26.9133
      36 -26.5939      37 -27.4321      38 -27.4561      39 -26.8997      40 -27.2343
      41 -27.6677      42 -27.3580      43 -27.5522      44 -27.5310      45 -27.1924
      46 -27.1334      47 -27.5577      48 -27.3119      49 -27.2188      50 -26.2323
      51 -26.5851      52 -27.5405      53 -26.4460      54 -26.3132      55 -26.9009
      56 -26.4872      57 -26.2063      58 -26.1629      59 -25.8353      60 -26.5332
      61 -26.5028      62 -26.7669      63 -26.8516      64 -27.1805      65 -27.1525
      66 -26.0966      67 -27.2077      68 -26.6076      69 -26.4339      70 -27.0858
      71 -26.3323      72 -26.6842      73 -26.6999      74 -26.8687      75 -26.6185
      76 -26.8707      77 -26.6961      78 -27.1725      79 -26.9827      80 -26.6701
      81 -27.0269      82 -26.7039      83 -26.9792      84 -27.3041      85 -28.2960
      86 -28.4102      87 -28.1702      88 -28.3803      89 -28.1847      90 -28.5755
      91 -27.5177      92 -27.5041      93 -27.9586      94 -27.6857      95 -27.7014
      96 -27.6103      97 -28.1341      98 -28.7773      99 -28.0707     100 -28.7790
     101 -29.1383     102 -27.6919     103 -26.2775     104 -30.2956     105 -27.8161
     106 -28.1728     107 -27.8017
 
 
 
 E-fermi :   4.9769     XC(G=0): -11.1019     alpha+bet :-14.0211


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5796      2.00000
      2     -10.8446      2.00000
      3      -9.8813      2.00000
      4      -9.7823      2.00000
      5      -9.4248      2.00000
      6      -9.2737      2.00000
      7      -9.1584      2.00000
      8      -9.1374      2.00000
      9      -9.0103      2.00000
     10      -8.8232      2.00000
     11      -8.4602      2.00000
     12      -8.0364      2.00000
     13      -7.7418      2.00000
     14      -7.5404      2.00000
     15      -7.2579      2.00000
     16      -7.0834      2.00000
     17      -6.9805      2.00000
     18      -6.9230      2.00000
     19      -6.7215      2.00000
     20      -6.4576      2.00000
     21      -6.3142      2.00000
     22      -6.1329      2.00000
     23      -6.0304      2.00000
     24      -5.9384      2.00000
     25      -5.8083      2.00000
     26      -5.6747      2.00000
     27      -5.5748      2.00000
     28      -5.5178      2.00000
     29      -5.3983      2.00000
     30      -5.2525      2.00000
     31      -5.1924      2.00000
     32      -5.0874      2.00000
     33      -5.0433      2.00000
     34      -4.9653      2.00000
     35      -4.8899      2.00000
     36      -4.7457      2.00000
     37      -4.6843      2.00000
     38      -4.4998      2.00000
     39      -4.2969      2.00000
     40      -4.2002      2.00000
     41      -4.0945      2.00000
     42      -3.9308      2.00000
     43      -3.8040      2.00000
     44      -3.6999      2.00000
     45      -3.5151      2.00000
     46      -3.4141      2.00000
     47      -3.2853      2.00000
     48      -3.2474      2.00000
     49      -3.0815      2.00000
     50      -3.0413      2.00000
     51      -2.9516      2.00000
     52      -2.8923      2.00000
     53      -2.8056      2.00000
     54      -2.7363      2.00000
     55      -2.5333      2.00000
     56      -2.5082      2.00000
     57      -2.4316      2.00000
     58      -2.3946      2.00000
     59      -2.2584      2.00000
     60      -2.1942      2.00000
     61      -2.0939      2.00000
     62      -2.0113      2.00000
     63      -1.8098      2.00000
     64      -1.6654      2.00000
     65      -1.5718      2.00000
     66      -1.5057      2.00000
     67      -1.4457      2.00000
     68      -1.3958      2.00000
     69      -1.2391      2.00000
     70      -1.1290      2.00000
     71      -1.0008      2.00000
     72      -0.9343      2.00000
     73      -0.9277      2.00000
     74      -0.8275      2.00000
     75      -0.7083      2.00000
     76      -0.6296      2.00000
     77      -0.5722      2.00000
     78      -0.5321      2.00000
     79      -0.4496      2.00000
     80      -0.3720      2.00000
     81      -0.2998      2.00000
     82      -0.2802      2.00000
     83      -0.2160      2.00000
     84      -0.1431      2.00000
     85      -0.0567      2.00000
     86      -0.0347      2.00000
     87       0.0254      2.00000
     88       0.0625      2.00000
     89       0.1572      2.00000
     90       0.2176      2.00000
     91       0.3046      2.00000
     92       0.3674      2.00000
     93       0.4439      2.00000
     94       0.4932      2.00000
     95       0.5369      2.00000
     96       0.6261      2.00000
     97       0.6557      2.00000
     98       0.7204      2.00000
     99       0.8307      2.00000
    100       0.8807      2.00000
    101       0.9164      2.00000
    102       0.9772      2.00000
    103       0.9934      2.00000
    104       1.0585      2.00000
    105       1.0863      2.00000
    106       1.1601      2.00000
    107       1.2576      2.00000
    108       1.2757      2.00000
    109       1.3689      2.00000
    110       1.4112      2.00000
    111       1.4607      2.00000
    112       1.5411      2.00000
    113       1.5641      2.00000
    114       1.6277      2.00000
    115       1.6578      2.00000
    116       1.7574      2.00000
    117       1.7962      2.00000
    118       1.8496      2.00000
    119       1.9178      2.00000
    120       1.9907      2.00000
    121       2.0423      2.00000
    122       2.0952      2.00000
    123       2.1420      2.00000
    124       2.1848      2.00000
    125       2.2553      2.00000
    126       2.3119      2.00000
    127       2.3904      2.00000
    128       2.4533      2.00000
    129       2.4877      2.00000
    130       2.5997      2.00000
    131       2.6527      2.00000
    132       2.7092      2.00000
    133       2.7453      2.00000
    134       2.7994      2.00000
    135       2.8256      2.00000
    136       2.8820      2.00000
    137       2.9847      2.00000
    138       3.0257      2.00000
    139       3.0745      2.00000
    140       3.1463      2.00000
    141       3.1962      2.00000
    142       3.2353      2.00000
    143       3.2997      2.00000
    144       3.3529      2.00000
    145       3.4364      2.00000
    146       3.4675      2.00000
    147       3.4889      2.00000
    148       3.5645      2.00000
    149       3.6278      2.00000
    150       3.7353      2.00000
    151       3.8328      2.00000
    152       3.8890      2.00000
    153       4.0066      2.00000
    154       4.0798      2.00000
    155       4.1156      2.00000
    156       4.2665      2.00000
    157       4.3126      2.00000
    158       4.5050      2.00075
    159       4.5853      2.00603
    160       4.8409      1.97460
    161       4.9750      1.01862
    162       5.6582     -0.00000
    163       5.7931     -0.00000
    164       5.9779     -0.00000
    165       6.2372     -0.00000
    166       6.3255     -0.00000
    167       6.3911     -0.00000
    168       6.5719     -0.00000
    169       6.6114     -0.00000
    170       6.7483     -0.00000
    171       6.8586     -0.00000
    172       6.9188     -0.00000
    173       7.0470     -0.00000
    174       7.0853     -0.00000
    175       7.1733     -0.00000
    176       7.3981     -0.00000
    177       7.4730     -0.00000
    178       7.5502     -0.00000
    179       7.7254     -0.00000
    180       7.8281     -0.00000
    181       7.9674     -0.00000
    182       8.1093     -0.00000
    183       8.1634     -0.00000
    184       8.3083     -0.00000
    185       8.3698     -0.00000
    186       8.4531     -0.00000
    187       8.5692     -0.00000
    188       8.6990     -0.00000
    189       8.7729     -0.00000
    190       8.9297     -0.00000
    191       8.9565     -0.00000
    192       9.0818     -0.00000
    193       9.2211     -0.00000
    194       9.2362     -0.00000
    195       9.2816     -0.00000
    196       9.3932     -0.00000
    197       9.4386     -0.00000
    198       9.6264     -0.00000
    199       9.6834      0.00000
    200       9.6976      0.00000
    201       9.7346      0.00000
    202       9.8451      0.00000
    203      10.0120      0.00000
    204      10.1355      0.00000
    205      10.1966      0.00000
    206      10.2478      0.00000
    207      10.2890      0.00000
    208      10.3487      0.00000
    209      10.4478      0.00000
    210      10.4736      0.00000
    211      10.5912      0.00000
    212      10.5968      0.00000
    213      10.6640      0.00000
    214      10.7065      0.00000
    215      10.7167      0.00000
    216      10.8209      0.00000
    217      10.9027      0.00000
    218      10.9198      0.00000
    219      11.0663      0.00000
    220      11.1017      0.00000
    221      11.1556      0.00000
    222      11.2581      0.00000
    223      11.2743      0.00000
    224      11.3080      0.00000
    225      11.3277      0.00000
    226      11.3964      0.00000
    227      11.4707      0.00000
    228      11.4919      0.00000
    229      11.5730      0.00000
    230      11.6369      0.00000
    231      11.6980      0.00000
    232      11.7423      0.00000
    233      11.7832      0.00000
    234      11.8908      0.00000
    235      11.9408      0.00000
    236      12.0110      0.00000
    237      12.0493      0.00000
    238      12.0794      0.00000
    239      12.1172      0.00000
    240      12.1549      0.00000
    241      12.2196      0.00000
    242      12.2553      0.00000
    243      12.3334      0.00000
    244      12.3831      0.00000
    245      12.4554      0.00000
    246      12.4902      0.00000
    247      12.6005      0.00000
    248      12.6114      0.00000
    249      12.6602      0.00000
    250      12.7166      0.00000
    251      12.7629      0.00000
    252      12.7822      0.00000
    253      12.8812      0.00000
    254      12.9586      0.00000
    255      12.9664      0.00000
    256      13.0182      0.00000
    257      13.0597      0.00000
    258      13.1258      0.00000
    259      13.1466      0.00000
    260      13.1885      0.00000
    261      13.2785      0.00000
    262      13.3356      0.00000
    263      13.4243      0.00000
    264      13.4496      0.00000
    265      13.4852      0.00000
    266      13.5035      0.00000
    267      13.5900      0.00000
    268      13.6132      0.00000
    269      13.6725      0.00000
    270      13.7198      0.00000
    271      13.8149      0.00000
    272      13.8561      0.00000
    273      13.9255      0.00000
    274      14.0078      0.00000
    275      14.1311      0.00000
    276      14.1685      0.00000
    277      14.2355      0.00000
    278      14.3109      0.00000
    279      14.3332      0.00000
    280      14.4681      0.00000
    281      14.5074      0.00000
    282      14.5698      0.00000
    283      14.6097      0.00000
    284      14.6350      0.00000
    285      14.6606      0.00000
    286      14.7346      0.00000
    287      14.8374      0.00000
    288      14.8908      0.00000
    289      14.9519      0.00000
    290      15.0523      0.00000
    291      15.0713      0.00000
    292      15.0719      0.00000
    293      15.1451      0.00000
    294      15.2139      0.00000
    295      15.2941      0.00000
    296      15.3088      0.00000
    297      15.3355      0.00000
    298      15.4231      0.00000
    299      15.4802      0.00000
    300      15.5494      0.00000
    301      15.5623      0.00000
    302      15.6246      0.00000
    303      15.7239      0.00000
    304      15.8080      0.00000
    305      15.9233      0.00000
    306      15.9367      0.00000
    307      16.0249      0.00000
    308      16.0479      0.00000
    309      16.1075      0.00000
    310      16.1259      0.00000
    311      16.1537      0.00000
    312      16.2375      0.00000
    313      16.2489      0.00000
    314      16.2967      0.00000
    315      16.3332      0.00000
    316      16.4497      0.00000
    317      16.4823      0.00000
    318      16.5391      0.00000
    319      16.5625      0.00000
    320      16.6116      0.00000
    321      16.6561      0.00000
    322      16.7621      0.00000
    323      16.7946      0.00000
    324      16.8716      0.00000
    325      16.9060      0.00000
    326      16.9318      0.00000
    327      17.0089      0.00000
    328      17.0668      0.00000
    329      17.1106      0.00000
    330      17.1824      0.00000
    331      17.2376      0.00000
    332      17.2826      0.00000
    333      17.3141      0.00000
    334      17.3607      0.00000
    335      17.3901      0.00000
    336      17.4495      0.00000
    337      17.5101      0.00000
    338      17.5388      0.00000
    339      17.5989      0.00000
    340      17.6273      0.00000
    341      17.6938      0.00000
    342      17.7280      0.00000
    343      17.7713      0.00000
    344      17.8244      0.00000
    345      17.8684      0.00000
    346      17.9773      0.00000
    347      18.0274      0.00000
    348      18.0668      0.00000
    349      18.1338      0.00000
    350      18.2479      0.00000
    351      18.2839      0.00000
    352      18.3394      0.00000
    353      18.3511      0.00000
    354      18.3706      0.00000
    355      18.4276      0.00000
    356      18.4735      0.00000
    357      18.5368      0.00000
    358      18.5801      0.00000
    359      18.6140      0.00000
    360      18.7122      0.00000
    361      18.7630      0.00000
    362      18.8151      0.00000
    363      18.8481      0.00000
    364      18.8740      0.00000
    365      18.8887      0.00000
    366      18.9899      0.00000
    367      19.0740      0.00000
    368      19.1268      0.00000
    369      19.1790      0.00000
    370      19.2003      0.00000
    371      19.2629      0.00000
    372      19.2882      0.00000
    373      19.3236      0.00000
    374      19.3750      0.00000
    375      19.4232      0.00000
    376      19.4775      0.00000
    377      19.5551      0.00000
    378      19.5641      0.00000
    379      19.6041      0.00000
    380      19.7120      0.00000
    381      19.7467      0.00000
    382      19.8099      0.00000
    383      19.8531      0.00000
    384      19.8966      0.00000
    385      19.9637      0.00000
    386      19.9716      0.00000
    387      19.9934      0.00000
    388      20.0667      0.00000
    389      20.1081      0.00000
    390      20.1888      0.00000
    391      20.2547      0.00000
    392      20.2919      0.00000
    393      20.3380      0.00000
    394      20.3728      0.00000
    395      20.3882      0.00000
    396      20.4076      0.00000
    397      20.4874      0.00000
    398      20.5019      0.00000
    399      20.5690      0.00000
    400      20.6046      0.00000
    401      20.6788      0.00000
    402      20.7458      0.00000
    403      20.7837      0.00000
    404      20.8253      0.00000
    405      20.8871      0.00000
    406      21.0204      0.00000
    407      21.0509      0.00000
    408      21.0627      0.00000
    409      21.0869      0.00000
    410      21.1089      0.00000
    411      21.2207      0.00000
    412      21.2955      0.00000
    413      21.3510      0.00000
    414      21.4168      0.00000
    415      21.4951      0.00000
    416      21.5799      0.00000
    417      21.5957      0.00000
    418      21.6011      0.00000
    419      21.6268      0.00000
    420      21.6761      0.00000
    421      21.7655      0.00000
    422      21.7798      0.00000
    423      21.8474      0.00000
    424      21.9229      0.00000
    425      21.9515      0.00000
    426      22.0255      0.00000
    427      22.0802      0.00000
    428      22.1235      0.00000
    429      22.1739      0.00000
    430      22.2220      0.00000
    431      22.2700      0.00000
    432      22.3451      0.00000
    433      22.4239      0.00000
    434      22.4490      0.00000
    435      22.4875      0.00000
    436      22.5810      0.00000
    437      22.6463      0.00000
    438      22.6584      0.00000
    439      22.7624      0.00000
    440      22.7992      0.00000
    441      22.8360      0.00000
    442      22.8894      0.00000
    443      22.9193      0.00000
    444      22.9822      0.00000
    445      23.0474      0.00000
    446      23.1404      0.00000
    447      23.1924      0.00000
    448      23.2008      0.00000
    449      23.3205      0.00000
    450      23.3357      0.00000
    451      23.3680      0.00000
    452      23.4004      0.00000
    453      23.4366      0.00000
    454      23.4768      0.00000
    455      23.5089      0.00000
    456      23.5470      0.00000
    457      23.6071      0.00000
    458      23.6974      0.00000
    459      23.7696      0.00000
    460      23.8325      0.00000
    461      23.9031      0.00000
    462      23.9261      0.00000
    463      24.0322      0.00000
    464      24.0799      0.00000
    465      24.1208      0.00000
    466      24.2661      0.00000
    467      24.2866      0.00000
    468      24.2935      0.00000
    469      24.3999      0.00000
    470      24.4890      0.00000
    471      24.5303      0.00000
    472      24.5705      0.00000
    473      24.5986      0.00000
    474      24.6737      0.00000
    475      24.7316      0.00000
    476      24.8381      0.00000
    477      24.9085      0.00000
    478      24.9412      0.00000
    479      25.0371      0.00000
    480      25.0898      0.00000
    481      25.1643      0.00000
    482      25.2243      0.00000
    483      25.3180      0.00000
    484      25.3810      0.00000
    485      25.4290      0.00000
    486      25.5164      0.00000
    487      25.6464      0.00000
    488      25.7161      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
  6.221   9.457  -0.001   0.001   0.009  -0.002   0.002   0.015
  9.457  14.369  -0.002   0.001   0.014  -0.002   0.003   0.022
 -0.001  -0.002  -2.077   0.000   0.000  -3.505  -0.000   0.000
  0.001   0.001   0.000  -2.079   0.000  -0.000  -3.509   0.001
  0.009   0.014   0.000   0.000  -2.076   0.000   0.001  -3.502
 -0.002  -0.002  -3.505  -0.000   0.000  -5.712  -0.001   0.000
  0.002   0.003  -0.000  -3.509   0.001  -0.001  -5.720   0.002
  0.015   0.022   0.000   0.001  -3.502   0.000   0.002  -5.708
 total augmentation occupancy for first ion, spin component:           1
  3.255  -0.815   0.002  -0.285   0.284  -0.004   0.086  -0.137
 -0.815   0.223  -0.006   0.062  -0.173   0.002  -0.021   0.065
  0.002  -0.006   2.605   0.301  -0.025  -0.672  -0.079   0.006
 -0.285   0.062   0.301   2.738  -0.284  -0.079  -0.735   0.075
  0.284  -0.173  -0.025  -0.284   3.352   0.007   0.075  -0.880
 -0.004   0.002  -0.672  -0.079   0.007   0.179   0.021  -0.001
  0.086  -0.021  -0.079  -0.735   0.075   0.021   0.202  -0.021
 -0.137   0.065   0.006   0.075  -0.880  -0.001  -0.021   0.238


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


    CHARGE:  cpu time    0.16: real time    0.16
    FORLOC:  cpu time    0.12: real time    0.12
    FORNL :  cpu time    1.59: real time    1.59
    FORCOR:  cpu time    0.28: real time    0.28
    FORHAR:  cpu time    0.14: real time    0.14
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      847.00
      direct lattice vectors                 reciprocal lattice vectors
     5.521453025  3.187812390  8.020215246     0.090555873  0.052282458  0.041561644
    -5.521453025  3.187812390  8.020215246    -0.090555873  0.052282458  0.041561644
     0.000000000 -6.375624780  8.020215246     0.000000000 -0.104564916  0.041561644

  length of vectors
    10.245606079 10.245606079 10.245606079     0.112521962  0.112521962  0.112521962


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.451E+02 -.882E+01 -.196E+02   -.490E+02 0.941E+01 0.194E+02   0.287E+01 0.296E+00 0.238E+01   0.457E-03 -.677E-03 0.176E-03
   -.374E+02 0.246E+02 -.270E+02   0.392E+02 -.244E+02 0.268E+02   -.247E+01 -.249E+00 0.114E+01   0.110E-03 0.969E-03 0.685E-03
   -.846E+00 -.134E+02 -.358E+02   0.345E+01 0.139E+02 0.369E+02   -.476E+01 -.649E+01 -.159E+01   0.215E-03 -.464E-03 -.520E-04
   0.555E+02 0.910E+01 0.177E+02   -.603E+02 -.993E+01 -.178E+02   0.417E+01 -.217E+01 -.294E-01   0.497E-03 0.497E-03 -.226E-03
   -.271E+02 -.468E+02 0.213E+02   0.280E+02 0.484E+02 -.218E+02   -.125E+01 -.491E+00 -.178E+01   0.819E-03 -.681E-03 0.141E-02
   -.244E+02 0.426E+02 0.142E+02   0.259E+02 -.464E+02 -.144E+02   0.288E+00 0.314E+01 -.770E+00   0.229E-03 -.184E-03 0.117E-02
   -.516E+02 0.178E+01 0.143E+02   0.565E+02 -.700E+00 -.147E+02   -.434E+01 0.908E+00 -.173E+00   -.735E-03 -.153E-03 0.138E-02
   0.339E+02 -.491E+02 0.127E+02   -.370E+02 0.534E+02 -.131E+02   0.358E+01 -.236E+01 0.183E+01   0.773E-05 -.355E-03 -.107E-02
   0.110E+02 0.743E+02 0.171E+02   -.113E+02 -.794E+02 -.167E+02   0.176E+01 0.192E+01 0.207E+01   0.102E-02 -.129E-02 0.161E-02
   -.472E+02 -.118E+02 -.140E+02   0.526E+02 0.114E+02 0.142E+02   -.651E+01 0.800E+00 0.496E-01   0.848E-04 -.594E-03 -.533E-03
   0.296E+01 0.219E+02 -.353E+02   -.364E+01 -.226E+02 0.375E+02   0.243E+01 0.515E+01 -.205E+01   0.139E-02 -.771E-04 -.551E-03
   0.708E+01 -.354E+02 -.369E+02   -.542E+01 0.368E+02 0.379E+02   -.240E+01 0.801E+00 -.205E+01   0.103E-02 -.713E-04 0.901E-03
   0.851E+01 -.445E+02 0.790E+01   -.996E+01 0.477E+02 -.941E+01   0.423E-01 -.416E+01 0.200E+01   0.447E-03 -.335E-03 0.111E-02
   0.504E+02 0.137E+01 0.356E+01   -.516E+02 -.278E+01 -.663E+01   0.662E+00 0.339E+01 0.576E+01   -.694E-03 0.197E-02 0.505E-03
   -.188E+02 0.983E+01 -.842E+01   0.213E+02 -.109E+02 0.721E+01   -.376E+01 0.545E-01 0.860E+00   0.782E-03 0.436E-03 0.760E-03
   0.304E+02 0.130E+02 -.141E+02   -.336E+02 -.125E+02 0.159E+02   0.303E+01 -.348E+00 -.203E+01   -.303E-03 0.343E-03 -.383E-03
   0.233E+02 -.226E+02 0.128E+02   -.253E+02 0.245E+02 -.121E+02   0.395E+01 -.222E+01 -.425E+01   0.173E-02 -.968E-03 -.103E-02
   -.117E+02 -.218E+01 -.679E+01   0.122E+02 0.214E+01 0.747E+01   -.379E+01 0.693E+00 -.228E+01   -.259E-03 0.240E-03 0.284E-03
   -.311E+01 0.200E+02 0.122E+02   0.420E+01 -.212E+02 -.106E+02   -.430E+01 0.453E+01 -.582E+01   -.480E-03 0.656E-03 -.195E-02
   -.283E+02 -.247E+02 -.607E+01   0.286E+02 0.243E+02 0.573E+01   0.866E-01 0.120E+01 0.677E-01   0.997E-06 0.987E-03 -.124E-02
   0.297E+02 0.197E+02 -.363E+02   -.311E+02 -.212E+02 0.401E+02   0.404E+00 0.359E+01 -.275E+01   0.406E-04 -.212E-03 0.123E-02
   -.133E+02 -.304E+02 0.835E+01   0.158E+02 0.331E+02 -.118E+02   -.120E+01 -.186E+01 0.189E+01   -.173E-02 -.126E-03 -.395E-03
   -.424E+02 0.223E+02 -.386E+01   0.450E+02 -.242E+02 0.263E+01   -.472E+01 0.164E+01 0.902E+00   -.675E-03 -.115E-03 0.176E-02
   0.121E+02 0.317E+02 0.152E+02   -.116E+02 -.324E+02 -.188E+02   -.582E+00 0.381E+01 0.284E+01   0.363E-03 -.284E-03 0.975E-03
   0.364E+02 -.225E+02 -.520E+02   -.372E+02 0.260E+02 0.533E+02   -.102E+01 -.476E+01 -.366E+01   -.118E-02 0.109E-02 0.581E-03
   0.323E+02 0.191E+02 -.309E+02   -.356E+02 -.205E+02 0.342E+02   0.457E+01 0.219E+01 -.473E+01   -.219E-03 0.634E-03 0.233E-03
   -.274E+02 0.433E+02 -.485E+02   0.308E+02 -.464E+02 0.513E+02   -.332E+01 0.183E+01 -.235E+01   -.836E-03 -.359E-03 -.227E-03
   -.303E+01 0.152E+02 0.509E+02   0.361E+01 -.193E+02 -.530E+02   -.106E+01 0.865E+01 0.414E+01   0.776E-03 0.166E-02 0.209E-03
   0.353E+02 -.920E+01 0.123E+02   -.392E+02 0.961E+01 -.133E+02   0.662E+01 -.142E+01 0.357E+01   0.471E-03 0.133E-02 -.852E-03
   -.518E+01 -.293E+02 0.600E+02   0.441E+01 0.305E+02 -.614E+02   0.100E+01 0.340E+00 0.219E+00   -.129E-03 -.302E-03 -.264E-03
   0.178E+02 0.466E+02 0.209E+02   -.174E+02 -.467E+02 -.212E+02   -.217E+01 0.552E+00 -.221E+01   -.343E-03 0.722E-03 -.176E-02
   -.417E+02 0.337E+01 0.411E+02   0.441E+02 -.357E+01 -.415E+02   -.253E+00 -.220E+00 -.252E+01   0.290E-03 -.478E-04 0.809E-03
   -.708E+00 0.890E+00 0.541E+02   -.334E+00 0.975E+00 -.561E+02   0.417E+01 -.592E+01 0.510E+01   -.381E-03 -.109E-02 -.432E-03
   -.233E+02 -.279E+02 -.495E+02   0.249E+02 0.305E+02 0.527E+02   0.191E+00 -.457E+01 -.377E+01   -.423E-03 -.329E-03 0.612E-03
   -.372E+00 0.198E+02 -.410E+02   -.765E+00 -.218E+02 0.418E+02   -.110E+01 -.132E+01 0.168E+00   -.589E-03 -.128E-02 0.396E-03
   0.167E+02 0.418E+02 -.275E+02   -.200E+02 -.453E+02 0.305E+02   0.486E+01 0.259E+01 -.418E+01   -.881E-03 -.138E-03 -.153E-03
   0.155E+02 -.608E+02 0.165E+02   -.156E+02 0.662E+02 -.185E+02   -.159E+01 -.323E+01 0.167E+01   -.407E-03 -.189E-03 -.550E-03
   0.231E+02 0.136E+02 0.197E+02   -.270E+02 -.143E+02 -.210E+02   0.618E+01 0.257E+01 0.330E+01   0.757E-03 0.376E-03 0.360E-03
   -.282E+02 0.327E+02 0.170E+02   0.314E+02 -.370E+02 -.179E+02   -.256E+01 -.289E+00 0.298E+01   -.638E-03 -.506E-04 -.186E-02
   0.144E+02 0.425E+02 -.173E+02   -.129E+02 -.476E+02 0.188E+02   -.238E+01 0.253E+01 0.948E+00   0.639E-03 0.165E-02 -.424E-03
   0.300E+02 0.242E+01 -.965E+01   -.344E+02 -.144E+00 0.108E+02   0.589E+01 -.363E+01 -.228E+01   -.346E-03 0.724E-03 -.178E-02
   -.296E+02 -.416E+01 -.435E+01   0.322E+02 0.760E+01 0.523E+01   -.539E+01 -.501E+01 -.210E+01   -.175E-03 -.931E-03 -.226E-03
   -.113E+02 0.299E+02 -.310E+02   0.107E+02 -.349E+02 0.346E+02   0.440E+00 0.476E+01 -.232E+01   0.502E-03 -.819E-03 0.831E-03
   -.355E+02 -.472E+01 -.141E+01   0.406E+02 0.508E+01 0.242E+01   -.462E+01 -.223E+01 -.253E+01   0.215E-03 -.642E-03 -.188E-03
   0.264E+02 -.345E+01 -.924E+01   -.295E+02 0.730E+01 0.103E+02   0.463E+01 -.420E+01 -.196E+01   -.885E-03 -.450E-03 -.202E-02
   -.154E+02 -.470E+02 0.162E+02   0.159E+02 0.522E+02 -.176E+02   0.207E+01 -.367E+01 0.694E+00   0.304E-03 0.158E-03 0.106E-02
   -.242E+02 0.419E+02 0.917E+01   0.298E+02 -.449E+02 -.113E+02   -.449E+01 -.510E+00 0.417E+01   -.438E-03 -.255E-02 -.103E-02
   0.306E+02 0.256E+02 0.228E+02   -.333E+02 -.285E+02 -.237E+02   0.128E+01 0.315E+01 0.256E+01   -.429E-03 -.606E-03 -.231E-03
   -.108E+02 0.299E+01 0.365E+02   0.122E+02 -.396E+01 -.398E+02   -.572E+01 0.118E+01 0.675E+01   -.285E-02 0.166E-03 0.143E-03
   0.363E+01 -.236E+02 0.441E+02   -.382E+01 0.261E+02 -.466E+02   0.693E+00 -.328E+01 0.330E+01   -.139E-02 -.163E-02 -.119E-02
   -.288E+01 0.106E+02 0.657E+02   0.288E+01 -.113E+02 -.678E+02   -.223E+01 0.386E+01 0.142E+01   -.102E-02 0.226E-02 -.290E-02
   -.136E+02 -.479E+02 -.461E+02   0.129E+02 0.501E+02 0.456E+02   0.273E+01 -.117E+01 -.781E+00   0.155E-03 0.399E-03 0.582E-03
   -.340E+01 0.139E+02 -.403E+02   0.137E+01 -.167E+02 0.438E+02   0.246E+01 0.270E+01 -.228E+01   0.206E-02 0.131E-02 -.102E-03
   0.306E+02 -.269E+02 -.276E+02   -.333E+02 0.296E+02 0.309E+02   0.403E+01 -.339E+01 -.241E+01   0.977E-03 0.164E-02 -.201E-02
   -.334E+02 0.115E+02 0.167E+02   0.349E+02 -.134E+02 -.192E+02   -.299E+01 0.277E+01 0.304E+01   -.311E-03 -.399E-03 0.290E-04
   0.100E+02 -.402E+02 0.401E+01   -.997E+01 0.433E+02 -.349E+01   0.128E+01 -.557E+01 -.246E+01   -.132E-02 0.129E-03 -.470E-04
   0.339E+02 0.744E+01 0.331E+01   -.378E+02 -.814E+01 -.315E+01   0.218E+01 0.186E+01 -.213E+01   0.999E-03 0.294E-02 -.266E-02
   -.278E+02 -.378E+02 0.119E+02   0.308E+02 0.405E+02 -.125E+02   -.153E+00 -.131E+01 0.393E-01   -.408E-03 -.133E-03 -.911E-03
   -.202E+02 0.329E+02 0.192E+02   0.215E+02 -.370E+02 -.204E+02   -.190E+00 0.395E+01 0.775E+00   0.144E-02 0.901E-03 -.163E-02
   0.198E+02 -.195E+02 0.275E+02   -.219E+02 0.210E+02 -.280E+02   0.591E+01 -.165E+01 0.190E+01   0.250E-02 -.140E-03 -.137E-02
   0.214E+02 -.509E+01 -.954E+01   -.238E+02 0.646E+01 0.126E+02   0.823E+00 -.177E+01 -.314E+01   -.172E-02 -.903E-03 -.159E-02
   -.193E+01 0.976E+01 -.124E+02   0.234E+01 -.129E+02 0.159E+02   0.890E+00 0.442E+01 -.587E+01   0.946E-03 -.745E-03 0.117E-03
   -.135E+02 -.162E+02 0.102E+01   0.154E+02 0.161E+02 0.930E-01   -.178E+01 -.251E+01 -.150E+01   0.216E-02 -.137E-03 0.117E-02
   0.881E+01 -.155E+02 0.190E+02   -.913E+01 0.173E+02 -.193E+02   0.368E+00 -.330E+01 0.186E+00   0.206E-03 -.183E-02 0.351E-03
   0.103E+01 -.644E+01 -.151E+02   -.116E+01 0.888E+01 0.121E+02   0.270E+01 -.490E+01 0.361E+01   0.210E-02 0.413E-03 0.162E-02
   -.176E+02 -.476E+01 0.125E+02   0.200E+02 0.334E+01 -.171E+02   -.121E+01 0.225E+00 0.284E+01   -.101E-02 0.153E-02 0.758E-03
   0.176E+02 -.344E+01 0.116E+02   -.198E+02 0.347E+01 -.133E+02   0.817E+00 -.848E+00 0.215E+01   -.495E-03 -.999E-03 0.137E-02
   -.142E+02 0.333E+02 -.170E+01   0.141E+02 -.370E+02 0.173E+01   -.897E+00 0.486E+01 -.901E-01   -.511E-03 -.725E-03 -.101E-02
   -.196E+02 -.315E+02 -.539E+01   0.242E+02 0.366E+02 0.425E+01   -.336E+01 -.106E+01 -.108E+01   -.140E-02 0.646E-03 -.521E-03
   0.305E+02 0.392E+01 -.113E+01   -.357E+02 -.585E+01 0.273E+01   0.425E+01 0.328E+01 -.144E+01   -.164E-02 0.518E-03 -.761E-03
   -.112E+02 -.206E+02 0.133E+02   0.114E+02 0.255E+02 -.121E+02   -.264E+00 -.371E+01 -.172E+01   0.502E-03 -.232E-03 -.927E-03
   -.280E+02 -.811E+01 0.112E+02   0.315E+02 0.587E+01 -.111E+02   -.422E+01 0.530E+01 -.113E+01   0.410E-03 0.160E-02 -.224E-03
   0.401E+02 -.115E+02 0.109E+02   -.410E+02 0.119E+02 -.135E+02   0.243E+01 -.227E+01 0.670E+01   -.434E-04 0.722E-03 0.134E-02
   -.216E+02 0.272E+02 -.108E+01   0.233E+02 -.283E+02 -.241E+01   -.147E+01 0.114E+01 0.729E+01   0.158E-02 -.580E-03 -.265E-04
   -.462E+02 -.216E+02 0.267E+02   0.474E+02 0.233E+02 -.307E+02   -.202E+01 0.836E-01 0.330E+01   0.687E-03 -.494E-03 0.102E-02
   0.327E+02 0.216E+02 -.388E+01   -.332E+02 -.222E+02 0.781E+01   0.161E+01 -.824E+00 -.399E+01   0.157E-02 -.913E-05 -.135E-02
   -.592E+01 -.115E+02 -.192E+02   0.600E+01 0.128E+02 0.231E+02   0.238E+00 -.204E+01 -.302E+01   0.160E-02 -.611E-03 -.551E-03
   -.342E+02 0.158E+02 -.275E+02   0.363E+02 -.174E+02 0.315E+02   -.264E+01 0.758E+00 -.334E+01   0.252E-03 -.148E-02 -.350E-03
   -.727E+00 0.471E+01 -.376E+02   0.160E+01 -.518E+01 0.413E+02   -.232E+01 0.152E+01 -.792E+01   0.879E-04 0.114E-02 -.284E-03
   -.129E+02 0.230E+02 -.530E+02   0.135E+02 -.215E+02 0.577E+02   0.481E+00 -.234E+01 -.649E+01   0.162E-02 -.930E-03 0.198E-03
   0.422E+00 0.226E+01 -.618E+02   -.894E+00 -.360E+01 0.676E+02   0.236E+01 -.306E+00 -.327E+01   0.977E-03 0.135E-02 0.563E-03
   -.365E+01 -.119E+02 0.787E+02   0.480E+01 0.140E+02 -.858E+02   -.278E+01 0.120E+01 0.280E+01   -.160E-02 -.540E-03 -.803E-03
   -.148E+01 0.900E+01 0.587E+02   0.106E+01 -.106E+02 -.641E+02   0.193E+01 0.251E+01 0.706E+01   0.959E-03 0.380E-03 0.551E-03
   0.928E+01 -.116E+02 0.678E+02   -.984E+01 0.131E+02 -.736E+02   -.107E+00 -.555E+00 0.526E+01   0.492E-03 -.167E-02 0.229E-03
   -.134E+02 0.220E+02 0.750E+02   0.152E+02 -.238E+02 -.770E+02   -.265E+01 0.169E+01 0.198E+01   -.895E-03 -.590E-03 -.205E-03
   0.107E+02 -.473E+02 0.780E+02   -.112E+02 0.511E+02 -.803E+02   -.954E+00 -.721E+00 0.194E+01   -.288E-03 -.120E-02 -.418E-03
   0.254E+02 0.211E+02 0.648E+02   -.277E+02 -.230E+02 -.670E+02   0.181E+01 0.447E+00 0.105E+01   0.865E-04 0.276E-03 -.431E-03
   -.425E+01 0.281E+01 -.631E+02   0.502E+01 -.217E+01 0.645E+02   -.456E+01 -.155E+01 -.126E+01   -.258E-04 -.180E-03 0.251E-03
   0.769E+01 0.862E+01 -.737E+02   -.701E+01 -.957E+01 0.750E+02   -.237E+01 0.321E+01 -.162E+01   0.930E-03 0.160E-02 0.532E-03
   0.379E+01 0.130E+02 -.785E+02   -.401E+01 -.132E+02 0.814E+02   0.114E+01 -.123E+01 -.404E+01   0.568E-03 -.124E-02 -.453E-03
   -.407E+02 0.200E+02 -.597E+02   0.425E+02 -.195E+02 0.618E+02   -.330E+01 -.349E+00 -.383E+01   -.701E-03 0.282E-03 -.982E-03
   0.985E+00 -.659E+02 -.647E+02   0.581E+00 0.676E+02 0.670E+02   -.266E+01 -.202E+01 -.406E+00   -.131E-02 -.251E-03 0.643E-03
   0.548E+02 0.306E+02 -.200E+02   -.571E+02 -.325E+02 0.209E+02   0.253E+01 0.385E+01 -.256E+01   -.395E-03 0.414E-03 -.150E-03
   -.280E+02 -.132E+02 0.455E+02   0.273E+02 0.148E+02 -.472E+02   0.183E+01 -.529E+01 0.338E+01   0.203E-03 -.292E-03 0.356E-03
   -.227E+01 0.474E+02 0.303E+02   0.211E+01 -.489E+02 -.315E+02   0.724E+00 0.557E+00 0.450E+01   0.523E-03 0.193E-02 -.654E-03
   0.425E+02 -.292E+02 0.332E+02   -.429E+02 0.310E+02 -.343E+02   -.939E+00 -.127E+01 -.600E+00   -.121E-02 0.254E-03 -.153E-02
   -.351E+02 -.223E+01 0.720E+02   0.361E+02 0.186E+01 -.752E+02   -.161E+01 0.143E+00 0.309E+01   -.976E-03 0.601E-03 0.113E-02
   0.368E+02 0.225E+02 0.437E+02   -.328E+02 -.232E+02 -.451E+02   -.367E+01 -.283E+00 0.298E+01   0.345E-04 0.194E-02 0.910E-04
   -.500E+01 -.449E+02 -.597E+02   0.309E+01 0.470E+02 0.619E+02   0.242E+01 -.978E+00 -.307E+01   -.608E-03 0.654E-03 0.345E-03
   0.226E+02 0.648E+01 -.263E+02   -.231E+02 -.982E+01 0.239E+02   0.706E+00 0.543E+01 0.255E+01   -.399E-03 0.365E-03 0.131E-02
   0.139E+02 -.576E+02 0.517E+02   -.140E+02 0.588E+02 -.526E+02   0.694E+00 -.114E+01 0.115E+01   -.112E-02 -.693E-03 -.362E-03
   -.790E+01 -.717E+01 0.299E+01   0.886E+01 0.723E+01 -.286E+01   0.147E+01 -.956E+00 0.368E+00   0.219E-03 -.215E-03 -.778E-03
   -.235E+02 -.108E+00 -.480E+01   0.254E+02 -.116E+01 0.476E+01   -.923E+00 0.261E+01 0.343E+01   -.176E-02 0.836E-03 0.196E-02
   -.133E+02 0.134E+02 -.314E+02   0.128E+02 -.103E+02 0.304E+02   0.374E+00 -.289E+01 0.572E+00   0.294E-03 -.573E-04 0.829E-03
   -.692E+01 -.509E+01 -.436E+02   0.838E+01 0.531E+01 0.473E+02   -.180E+01 -.255E+01 -.304E-02   -.570E-03 0.178E-03 -.720E-03
   0.492E+02 0.133E+02 -.247E+02   -.518E+02 -.108E+02 0.273E+02   0.159E+01 -.299E+01 -.126E+01   0.430E-03 -.291E-03 0.205E-02
   -.267E+02 0.294E+02 -.566E+02   0.281E+02 -.324E+02 0.588E+02   -.107E+01 0.369E+01 -.299E+01   -.821E-03 0.335E-04 -.291E-03
 -----------------------------------------------------------------------------------------------
   0.122E+02 0.403E+01 -.835E+00   0.249E-13 -.327E-12 0.185E-12   -.122E+02 -.404E+01 0.834E+00   0.767E-03 0.627E-02 -.903E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.05022     -4.76418     12.06044        -1.040664      0.886151      2.217679
     -1.82417      0.21878      4.14755        -0.621697     -0.053799      0.947355
      0.96482     -1.21240      4.15845        -2.152871     -5.925081     -0.488348
      0.94192     -1.38355     19.87282        -0.616985     -2.998887     -0.064213
     -1.83033     -0.09744     20.01418        -0.332327      1.087467     -2.317331
      0.80176      1.72936     19.88972         1.756341     -0.646558     -0.975794
     -0.85521      4.65672     12.00265         0.519542      1.984635     -0.555975
      1.75751      0.07773     19.64552         0.416948      1.974293      1.415308
     -0.94216      1.66214     19.61784         1.439763     -3.173595      2.453050
     -0.73824     -4.69302     12.09488        -1.181295      0.448263      0.319966
     -3.51096      3.12443     12.35562         1.749310      4.507951      0.216390
     -0.98383     -1.63742      4.35581        -0.740228      2.150736     -1.089940
      2.12097     -3.44706     11.10921        -1.412112     -0.951376      0.477323
      2.18650      3.49724     10.98543        -0.519148      1.987106      2.683933
     -4.07525      0.35273     11.20877        -1.177841     -1.014226     -0.345975
      1.92704      3.71988     12.90438        -0.122095      0.165437     -0.229467
      1.94766     -3.56604     13.09261         1.908541     -0.368658     -3.529686
     -4.05478     -0.11440     12.93588        -3.239028      0.649326     -1.594858
     -1.81875      3.52950     13.15371        -3.216008      3.270299     -4.152916
     -2.00087     -3.28353     12.80043         0.376712      0.779049     -0.275382
      3.87415     -0.46771     12.74972        -0.981327      2.039978      1.003226
     -2.03096     -3.47331     11.08869         1.274760      0.871349     -1.598996
     -1.87763      3.43161     11.31218        -2.195471     -0.244463     -0.323601
      4.02461     -0.17682     10.99502        -0.091484      3.098150     -0.770524
      1.80326      2.14959     10.20672        -1.861240     -1.300919     -2.341531
     -2.74804      0.34983     10.19458         1.261693      0.796687     -1.439818
      1.12759     -2.36751     10.05447         0.083013     -1.193840      0.447006
      1.38514     -2.30824     13.80818        -0.475727      4.570436      2.041412
     -2.83415     -0.19687     13.95376         2.700511     -0.999774      2.647987
      0.99666      2.62135     14.05081         0.239693      1.606968     -1.212344
     -1.68806     -2.12762     14.26436        -1.702940      0.407740     -2.531011
      2.31445     -0.38354     14.03814         2.067606     -0.421334     -2.889500
     -1.00192      2.74329     14.12015         3.125960     -4.060519      3.015620
     -1.68906      2.17429     10.20419         1.774943     -1.957630     -0.569438
      2.72199      0.54528     10.14440        -2.238776     -3.315851      0.975190
     -1.16803     -2.43784     10.03074         1.590029     -0.887032     -1.139540
      1.42665      2.39769      8.35685        -1.699058      2.143329     -0.275410
     -2.64493     -0.11307      8.26196         2.305455      1.898353      1.945671
      1.43170     -1.84138      8.28214         0.661029     -4.610968      2.072504
      1.12120     -2.34038     15.52283        -0.839991     -2.620612      2.508151
     -2.89472      0.32596     15.76966         1.425086     -1.359390     -1.142424
      1.61051      2.35390     15.72870        -2.862020     -1.572273     -1.217018
     -1.23453     -2.32782     15.83316        -0.204771     -0.231968      1.345262
      2.68328      0.28969     15.66030         0.449222     -1.870987     -1.516439
     -1.46056      2.36846     15.82361         1.491026     -0.350572     -0.883446
     -1.28985      2.44397      8.49463         2.542619      1.474216     -0.729808
      2.80967      0.03319      8.37416         1.139705     -3.481868      2.047000
     -1.32610     -2.30893      8.11921        -1.384280      0.174882      1.687243
     -4.18215     -3.53621     14.50869        -4.352222      0.203258      3.408279
      5.42865     -2.18739     14.66024         0.504503     -0.751503      0.866013
     -0.64695      5.52129     14.72448        -2.239820      3.193025     -0.694738
      0.64449      0.55912      1.44572         2.018058      0.969608     -1.246371
      5.41514      2.22839      9.39925         0.426365     -0.047641      1.224675
      4.33363     -2.53949     17.29542         1.299682     -0.685571      0.853577
     -4.05738      2.36790      8.33139        -1.541626      0.829143      0.633102
     -0.21853     -4.59507      8.46263         1.335591     -2.371940     -1.943960
      4.14662      2.27314      8.41110        -1.673644      1.164793     -1.970015
     -4.35028     -2.36459     15.80715         2.774709      1.368375     -0.599892
      0.04667      4.67006     15.89210         1.178911     -0.155479     -0.472822
      3.83031     -2.68069     15.45380         3.788720     -0.142623      1.481841
     -3.42611     -4.11441     13.21187        -1.538210     -0.402956     -0.051337
      5.31535     -1.12847     13.41337         1.304232      1.243199     -2.392228
      3.67248     -4.01967     13.48694         0.091101     -2.587346     -0.381831
     -3.54656     -2.04141     18.78927         0.056242     -1.528099     -0.038164
      5.20786      1.42957     10.79510         2.574890     -2.465650      0.589207
     -1.92935     -5.15597     10.73051         1.147183     -1.200056     -1.676152
     -2.65267      1.62164      8.79231        -1.390522     -0.828411      0.458264
      0.12649     -3.02828      8.70095        -1.012793      1.156854     -0.061795
      2.72141      1.50710      8.90586         1.212385      3.982901     -2.208393
     -2.81608     -1.57389     15.48335        -0.971644      1.352163      0.147109
      0.07705      3.08936     15.47660        -0.110264      1.150311     -0.547161
      2.60420     -1.73427     15.24364        -0.696941      3.058214     -0.994872
      2.00849     -1.00138     18.31730         1.461628     -1.884309      4.061615
      0.06172      2.69611     18.28347         0.265569      0.076777      3.795440
     -1.95291     -1.31669     18.56163        -0.835295      1.753588     -0.697094
      2.10236      1.30930      5.76777         1.122852     -1.426512     -0.056052
      0.00836     -2.30961      5.51162         0.320393     -0.760317      0.898232
     -1.80966      1.50776      5.54164        -0.597431     -0.832754      0.703609
      1.74176     -1.01039     16.78625        -1.443293      1.048891     -4.200294
      0.00885      2.00822     16.85182         1.064885     -0.912227     -1.734781
     -1.86306     -0.79827     16.77001         1.888982     -1.644670      2.534708
      1.83178      0.90920      7.49382        -1.630878      3.276906     -4.274821
     -0.11095     -1.80122      7.08784         1.515683      0.862737      1.639342
     -1.53919      1.06222      7.25428        -0.665538      0.903148     -0.621685
      0.94373     -0.42721      7.83192        -0.847626     -0.161305     -0.013303
      0.14324      1.03072      7.94167        -1.464083      3.101178     -0.296434
     -0.92043     -0.39337      7.93999        -0.454782     -1.411488     -1.171982
      1.18098      0.69081     16.20606        -3.785066     -0.908548      0.077229
      0.07965     -1.11370     16.14111        -1.689085      2.254039     -0.363542
     -1.04918      0.69307     16.37596         0.924192     -1.431553     -1.209836
      1.55876     -0.75462      9.86246        -1.496544      0.243426     -1.709303
      0.10843      1.85929      9.50102        -1.092163     -0.385967      1.886834
     -1.58902     -0.89888      9.63088         0.281293      1.907321     -1.637902
      1.29282      1.07384     14.23305         1.140563     -3.727730      1.648380
     -0.12426     -1.58198     14.25920         0.563235     -0.959914      3.311569
     -1.56316      1.00747     14.70293        -1.371176      0.460859     -1.735748
      0.69322     -0.44891     13.24846        -0.579720     -0.229950     -0.110708
     -1.80038     -1.33845     12.77696         0.343536     -0.944056      1.537860
     -1.10648      0.48344     10.74497         0.518301      1.140413     -0.882298
      2.49936      2.08143     12.57593         0.199720      2.088996      0.173363
     -1.23482      0.37174     13.19036         0.654699      0.056294      0.212785
     -0.17232      0.13234     14.74263         2.430559     -0.894946      0.497176
     -0.58462     -0.51096     11.94619         0.956035      1.340750      3.397802
     -3.70696      2.62076     10.23468        -0.180758      0.239735     -0.495186
      0.06224      0.16202      9.29251        -0.343964     -2.333867      3.612381
      2.89465      0.70029     11.84180        -1.006432     -0.428154      1.384783
     -0.07066     -1.15939     10.58360         0.257524      0.661848     -0.821407
 -----------------------------------------------------------------------------------
    total drift:                                0.000828      0.003829     -0.010383


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -685.29519783 eV

  energy  without entropy=     -685.25599677  energy(sigma->0) =     -685.28213081
 
 d Force = 0.1779556E+00[-0.167E+01, 0.203E+01]  d Energy = 0.1683860E+00 0.957E-02
 d Force = 0.2012523E+02[ 0.126E+02, 0.276E+02]  d Ewald  = 0.2011745E+02 0.778E-02


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


    POTLOK:  cpu time    0.18: real time    0.18


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


scaling velocities: factor=    0.9969

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -685.295198  see above
  kinetic energy EKIN   =        27.403287
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -657.891911 eV

  maximum distance moved by ions :      0.11E-01

    WAVPRE:  cpu time    0.48: real time    0.48
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.60: real time    0.60
 Prediction of Wavefunctions ALPHA= 1.891 BETA=-0.952
     LOOP+:  cpu time   30.98: real time   31.00


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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.22: real time    6.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.16: real time    0.16
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.57: real time    6.57

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1573441E+00  (-0.2584016E+00)
 number of electron     320.9999999 magnetization 
 augmentation part       -1.5160299 magnetization 

 Broyden mixing:
  rms(total) = 0.81827E-01    rms(broyden)= 0.81071E-01
  rms(prec ) = 0.10109E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8368.96091047
  -Hartree energ DENC   =     -1342.15247838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       783.94863517
  PAW double counting   =     28265.34994091   -28181.85224622
  entropy T*S    EENTRO =        -0.03112157
  eigenvalues    EBANDS =      -385.80940343
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.13785370 eV

  energy without entropy =     -685.10673213  energy(sigma->0) =     -685.12747984


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




----------------------------------------- Iteration   50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.87: real time    0.87
  RMM-DIIS:  cpu time    3.18: real time    3.18
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.16: real time    0.16
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.49: real time    4.49

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1119459E+00  (-0.1182946E+00)
 number of electron     320.9999999 magnetization 
 augmentation part       -1.5285822 magnetization 

 Broyden mixing:
  rms(total) = 0.45507E-01    rms(broyden)= 0.45302E-01
  rms(prec ) = 0.54291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8368.96091047
  -Hartree energ DENC   =     -1341.92620355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       783.93446757
  PAW double counting   =     28271.73942258   -28188.24952278
  entropy T*S    EENTRO =        -0.02751711
  eigenvalues    EBANDS =      -386.12926608
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.24979956 eV

  energy without entropy =     -685.22228245  energy(sigma->0) =     -685.24062719


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




----------------------------------------- Iteration   50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.14: real time    0.14
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.85: real time    0.85
  RMM-DIIS:  cpu time    2.97: real time    2.97
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.23: real time    4.23

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.5030053E-03  (-0.6998090E-03)
 number of electron     320.9999999 magnetization 
 augmentation part       -1.5286994 magnetization 

 Broyden mixing:
  rms(total) = 0.31006E-01    rms(broyden)= 0.30990E-01
  rms(prec ) = 0.35740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4754
  1.1019  1.8488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8368.96091047
  -Hartree energ DENC   =     -1341.95033674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       783.93416581
  PAW double counting   =     28274.98683919   -28191.49544922
  entropy T*S    EENTRO =        -0.02789319
  eigenvalues    EBANDS =      -386.10544222
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.24929656 eV

  energy without entropy =     -685.22140336  energy(sigma->0) =     -685.23999883


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




----------------------------------------- Iteration   50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.88: real time    0.88
  RMM-DIIS:  cpu time    3.20: real time    3.20
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.16: real time    0.16
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.53: real time    4.53

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.4414673E-03  (-0.8971167E-04)
 number of electron     320.9999999 magnetization 
 augmentation part       -1.5288210 magnetization 

 Broyden mixing:
  rms(total) = 0.95796E-02    rms(broyden)= 0.95768E-02
  rms(prec ) = 0.12010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3621
  2.1972  1.0883  0.8007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8368.96091047
  -Hartree energ DENC   =     -1341.95589628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       783.93529472
  PAW double counting   =     28277.75074977   -28194.25762904
  entropy T*S    EENTRO =        -0.02754845
  eigenvalues    EBANDS =      -386.10264564
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.24885509 eV

  energy without entropy =     -685.22130664  energy(sigma->0) =     -685.23967228


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




----------------------------------------- Iteration   50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.87: real time    0.87
  RMM-DIIS:  cpu time    2.32: real time    2.32
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.47: real time    3.47

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.2985325E-04  (-0.5705084E-05)
 number of electron     320.9999999 magnetization 
 augmentation part       -1.5288210 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       929.91152958
  Ewald energy   TEWEN  =     -8368.96091047
  -Hartree energ DENC   =     -1341.95264782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       783.93554389
  PAW double counting   =     28278.55537148   -28195.06172094
  entropy T*S    EENTRO =        -0.02772656
  eigenvalues    EBANDS =      -386.10646510
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -685.24882524 eV

  energy without entropy =     -685.22109868  energy(sigma->0) =     -685.23958305


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -26.5941       2 -27.8403       3 -27.8934       4 -26.8462       5 -26.6574
       6 -26.8787       7 -26.8022       8 -26.9247       9 -26.9539      10 -27.1952
      11 -27.1731      12 -27.6775      13 -26.8597      14 -26.9423      15 -26.8198
      16 -27.4814      17 -26.2435      18 -26.7626      19 -26.6242      20 -27.5112
      21 -27.6817      22 -26.4933      23 -27.0716      24 -27.7544      25 -26.9830
      26 -27.2453      27 -26.7986      28 -27.1073      29 -27.6919      30 -27.0450
      31 -27.3708      32 -27.6293      33 -26.8880      34 -27.4479      35 -26.8528
      36 -26.5804      37 -27.3397      38 -27.4553      39 -26.9031      40 -27.2648
      41 -27.5677      42 -27.3984      43 -27.4733      44 -27.5373      45 -27.1891
      46 -27.1431      47 -27.6514      48 -27.2835      49 -27.3616      50 -26.3415
      51 -26.6982      52 -27.5073      53 -26.4946      54 -26.3551      55 -26.9160
      56 -26.6071      57 -26.2666      58 -26.2571      59 -25.8363      60 -26.5113
      61 -26.5787      62 -26.6262      63 -26.9812      64 -27.2032      65 -27.1425
      66 -26.1739      67 -27.2732      68 -26.6500      69 -26.3956      70 -27.1551
      71 -26.3544      72 -26.6969      73 -26.7230      74 -26.8421      75 -26.5862
      76 -26.8028      77 -26.6629      78 -27.1723      79 -26.9937      80 -26.6599
      81 -27.0230      82 -26.6719      83 -26.9989      84 -27.3220      85 -28.3311
      86 -28.4160      87 -28.1618      88 -28.3960      89 -28.1108      90 -28.5267
      91 -27.4920      92 -27.4960      93 -27.9137      94 -27.6839      95 -27.7129
      96 -27.6679      97 -28.0664      98 -28.8296      99 -28.0046     100 -28.6964
     101 -29.1780     102 -27.7096     103 -26.2147     104 -30.3176     105 -27.7772
     106 -28.1387     107 -27.7902
 
 
 
 E-fermi :   5.0571     XC(G=0): -11.1027     alpha+bet :-14.0211


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3868      2.00000
      2     -10.8152      2.00000
      3      -9.9412      2.00000
      4      -9.6569      2.00000
      5      -9.5540      2.00000
      6      -9.3284      2.00000
      7      -9.2336      2.00000
      8      -9.0527      2.00000
      9      -8.9649      2.00000
     10      -8.8102      2.00000
     11      -8.3433      2.00000
     12      -7.9186      2.00000
     13      -7.7642      2.00000
     14      -7.5809      2.00000
     15      -7.3091      2.00000
     16      -7.0566      2.00000
     17      -6.9753      2.00000
     18      -6.8941      2.00000
     19      -6.7913      2.00000
     20      -6.4625      2.00000
     21      -6.3345      2.00000
     22      -6.1416      2.00000
     23      -5.9998      2.00000
     24      -5.9057      2.00000
     25      -5.8480      2.00000
     26      -5.6910      2.00000
     27      -5.5519      2.00000
     28      -5.5254      2.00000
     29      -5.3958      2.00000
     30      -5.2316      2.00000
     31      -5.1576      2.00000
     32      -5.1451      2.00000
     33      -5.1123      2.00000
     34      -5.0425      2.00000
     35      -4.9014      2.00000
     36      -4.6942      2.00000
     37      -4.6487      2.00000
     38      -4.4943      2.00000
     39      -4.2715      2.00000
     40      -4.1899      2.00000
     41      -4.1044      2.00000
     42      -3.9259      2.00000
     43      -3.7770      2.00000
     44      -3.6824      2.00000
     45      -3.4761      2.00000
     46      -3.3974      2.00000
     47      -3.2901      2.00000
     48      -3.2060      2.00000
     49      -3.0968      2.00000
     50      -3.0413      2.00000
     51      -2.9472      2.00000
     52      -2.8764      2.00000
     53      -2.8248      2.00000
     54      -2.7260      2.00000
     55      -2.5504      2.00000
     56      -2.5271      2.00000
     57      -2.4124      2.00000
     58      -2.3913      2.00000
     59      -2.2256      2.00000
     60      -2.1385      2.00000
     61      -2.1063      2.00000
     62      -1.9760      2.00000
     63      -1.8140      2.00000
     64      -1.7077      2.00000
     65      -1.5976      2.00000
     66      -1.5043      2.00000
     67      -1.4532      2.00000
     68      -1.3709      2.00000
     69      -1.2330      2.00000
     70      -1.1408      2.00000
     71      -1.0298      2.00000
     72      -0.9476      2.00000
     73      -0.8970      2.00000
     74      -0.8630      2.00000
     75      -0.6800      2.00000
     76      -0.6313      2.00000
     77      -0.5462      2.00000
     78      -0.5100      2.00000
     79      -0.4389      2.00000
     80      -0.3656      2.00000
     81      -0.3417      2.00000
     82      -0.2618      2.00000
     83      -0.2225      2.00000
     84      -0.1523      2.00000
     85      -0.0929      2.00000
     86      -0.0197      2.00000
     87       0.0340      2.00000
     88       0.0776      2.00000
     89       0.1830      2.00000
     90       0.2272      2.00000
     91       0.3297      2.00000
     92       0.3872      2.00000
     93       0.4743      2.00000
     94       0.5161      2.00000
     95       0.5388      2.00000
     96       0.6415      2.00000
     97       0.6745      2.00000
     98       0.7111      2.00000
     99       0.8190      2.00000
    100       0.8875      2.00000
    101       0.8916      2.00000
    102       0.9243      2.00000
    103       0.9824      2.00000
    104       1.0920      2.00000
    105       1.1383      2.00000
    106       1.1769      2.00000
    107       1.2717      2.00000
    108       1.3234      2.00000
    109       1.3707      2.00000
    110       1.3919      2.00000
    111       1.4471      2.00000
    112       1.4886      2.00000
    113       1.5562      2.00000
    114       1.6124      2.00000
    115       1.6856      2.00000
    116       1.7171      2.00000
    117       1.8282      2.00000
    118       1.8607      2.00000
    119       1.9461      2.00000
    120       1.9826      2.00000
    121       2.0209      2.00000
    122       2.0652      2.00000
    123       2.1555      2.00000
    124       2.1881      2.00000
    125       2.2616      2.00000
    126       2.3212      2.00000
    127       2.3924      2.00000
    128       2.4324      2.00000
    129       2.5089      2.00000
    130       2.6081      2.00000
    131       2.6178      2.00000
    132       2.7127      2.00000
    133       2.7423      2.00000
    134       2.7932      2.00000
    135       2.8606      2.00000
    136       2.8988      2.00000
    137       2.9490      2.00000
    138       3.0181      2.00000
    139       3.0580      2.00000
    140       3.1341      2.00000
    141       3.1794      2.00000
    142       3.2665      2.00000
    143       3.3014      2.00000
    144       3.3376      2.00000
    145       3.4167      2.00000
    146       3.4799      2.00000
    147       3.5343      2.00000
    148       3.6117      2.00000
    149       3.6854      2.00000
    150       3.7827      2.00000
    151       3.8354      2.00000
    152       3.9066      2.00000
    153       4.0226      2.00000
    154       4.0711      2.00000
    155       4.1318      2.00000
    156       4.2837      2.00000
    157       4.3273      2.00000
    158       4.4787      2.00002
    159       4.6113      2.00156
    160       4.8729      2.06174
    161       5.0636      0.93668
    162       5.7364     -0.00000
    163       5.8158     -0.00000
    164       5.9925     -0.00000
    165       6.2291     -0.00000
    166       6.3422     -0.00000
    167       6.3682     -0.00000
    168       6.5606     -0.00000
    169       6.6008     -0.00000
    170       6.7263     -0.00000
    171       6.8520     -0.00000
    172       6.9921     -0.00000
    173       7.0240     -0.00000
    174       7.0781     -0.00000
    175       7.2217     -0.00000
    176       7.4386     -0.00000
    177       7.4683     -0.00000
    178       7.5373     -0.00000
    179       7.7130     -0.00000
    180       7.8412     -0.00000
    181       7.9494     -0.00000
    182       8.0899     -0.00000
    183       8.1987     -0.00000
    184       8.2912     -0.00000
    185       8.3910     -0.00000
    186       8.4466     -0.00000
    187       8.6012     -0.00000
    188       8.7218     -0.00000
    189       8.7697     -0.00000
    190       8.9000     -0.00000
    191       8.9302     -0.00000
    192       9.0669     -0.00000
    193       9.2050     -0.00000
    194       9.2215     -0.00000
    195       9.2957     -0.00000
    196       9.3722     -0.00000
    197       9.4015     -0.00000
    198       9.6150     -0.00000
    199       9.6563     -0.00000
    200       9.7182     -0.00000
    201       9.7382     -0.00000
    202       9.8798      0.00000
    203       9.9837      0.00000
    204      10.1120      0.00000
    205      10.2108      0.00000
    206      10.2386      0.00000
    207      10.2596      0.00000
    208      10.3102      0.00000
    209      10.4284      0.00000
    210      10.4457      0.00000
    211      10.5772      0.00000
    212      10.5873      0.00000
    213      10.6138      0.00000
    214      10.7535      0.00000
    215      10.7960      0.00000
    216      10.8815      0.00000
    217      10.9107      0.00000
    218      10.9569      0.00000
    219      11.0268      0.00000
    220      11.0777      0.00000
    221      11.1604      0.00000
    222      11.2536      0.00000
    223      11.2701      0.00000
    224      11.3053      0.00000
    225      11.3415      0.00000
    226      11.3943      0.00000
    227      11.4585      0.00000
    228      11.4964      0.00000
    229      11.5891      0.00000
    230      11.6133      0.00000
    231      11.7118      0.00000
    232      11.7778      0.00000
    233      11.8098      0.00000
    234      11.8853      0.00000
    235      11.9292      0.00000
    236      11.9587      0.00000
    237      12.0093      0.00000
    238      12.0732      0.00000
    239      12.1214      0.00000
    240      12.1488      0.00000
    241      12.2498      0.00000
    242      12.2667      0.00000
    243      12.3349      0.00000
    244      12.3617      0.00000
    245      12.4769      0.00000
    246      12.4920      0.00000
    247      12.5551      0.00000
    248      12.5963      0.00000
    249      12.6288      0.00000
    250      12.7227      0.00000
    251      12.7787      0.00000
    252      12.8362      0.00000
    253      12.8754      0.00000
    254      12.9087      0.00000
    255      12.9645      0.00000
    256      13.0280      0.00000
    257      13.0549      0.00000
    258      13.1028      0.00000
    259      13.1842      0.00000
    260      13.2248      0.00000
    261      13.2941      0.00000
    262      13.3412      0.00000
    263      13.3763      0.00000
    264      13.5017      0.00000
    265      13.5076      0.00000
    266      13.5814      0.00000
    267      13.6507      0.00000
    268      13.6613      0.00000
    269      13.7336      0.00000
    270      13.7579      0.00000
    271      13.8535      0.00000
    272      13.9180      0.00000
    273      13.9898      0.00000
    274      14.0635      0.00000
    275      14.0906      0.00000
    276      14.1477      0.00000
    277      14.2289      0.00000
    278      14.2653      0.00000
    279      14.3385      0.00000
    280      14.4134      0.00000
    281      14.4784      0.00000
    282      14.5372      0.00000
    283      14.5689      0.00000
    284      14.6088      0.00000
    285      14.6604      0.00000
    286      14.7576      0.00000
    287      14.7773      0.00000
    288      14.8771      0.00000
    289      14.9545      0.00000
    290      15.0080      0.00000
    291      15.0347      0.00000
    292      15.0827      0.00000
    293      15.1496      0.00000
    294      15.1920      0.00000
    295      15.2498      0.00000
    296      15.3048      0.00000
    297      15.3262      0.00000
    298      15.4223      0.00000
    299      15.4613      0.00000
    300      15.5091      0.00000
    301      15.5969      0.00000
    302      15.6205      0.00000
    303      15.7207      0.00000
    304      15.8251      0.00000
    305      15.8750      0.00000
    306      15.9404      0.00000
    307      15.9908      0.00000
    308      16.0094      0.00000
    309      16.0754      0.00000
    310      16.1325      0.00000
    311      16.1390      0.00000
    312      16.2441      0.00000
    313      16.2569      0.00000
    314      16.3683      0.00000
    315      16.4020      0.00000
    316      16.4233      0.00000
    317      16.4746      0.00000
    318      16.5270      0.00000
    319      16.5665      0.00000
    320      16.6196      0.00000
    321      16.6762      0.00000
    322      16.7661      0.00000
    323      16.8085      0.00000
    324      16.8438      0.00000
    325      16.8777      0.00000
    326      16.9548      0.00000
    327      16.9869      0.00000
    328      17.0845      0.00000
    329      17.1564      0.00000
    330      17.2019      0.00000
    331      17.2243      0.00000
    332      17.2482      0.00000
    333      17.3288      0.00000
    334      17.3793      0.00000
    335      17.4213      0.00000
    336      17.4626      0.00000
    337      17.5029      0.00000
    338      17.5325      0.00000
    339      17.6013      0.00000
    340      17.6516      0.00000
    341      17.7214      0.00000
    342      17.7430      0.00000
    343      17.7807      0.00000
    344      17.7987      0.00000
    345      17.8790      0.00000
    346      17.9579      0.00000
    347      17.9877      0.00000
    348      18.0685      0.00000
    349      18.1582      0.00000
    350      18.2158      0.00000
    351      18.2694      0.00000
    352      18.2913      0.00000
    353      18.3634      0.00000
    354      18.3913      0.00000
    355      18.4285      0.00000
    356      18.4809      0.00000
    357      18.5272      0.00000
    358      18.5539      0.00000
    359      18.6111      0.00000
    360      18.6790      0.00000
    361      18.7752      0.00000
    362      18.8228      0.00000
    363      18.8406      0.00000
    364      18.8766      0.00000
    365      18.9195      0.00000
    366      19.0171      0.00000
    367      19.0695      0.00000
    368      19.1201      0.00000
    369      19.1775      0.00000
    370      19.2135      0.00000
    371      19.2213      0.00000
    372      19.3085      0.00000
    373      19.3298      0.00000
    374      19.3801      0.00000
    375      19.4088      0.00000
    376      19.5233      0.00000
    377      19.5492      0.00000
    378      19.5772      0.00000
    379      19.6082      0.00000
    380      19.6276      0.00000
    381      19.7061      0.00000
    382      19.8061      0.00000
    383      19.8302      0.00000
    384      19.9396      0.00000
    385      19.9549      0.00000
    386      19.9977      0.00000
    387      20.0359      0.00000
    388      20.1010      0.00000
    389      20.1171      0.00000
    390      20.2216      0.00000
    391      20.2338      0.00000
    392      20.2589      0.00000
    393      20.3078      0.00000
    394      20.3475      0.00000
    395      20.3941      0.00000
    396      20.4260      0.00000
    397      20.4616      0.00000
    398      20.4995      0.00000
    399      20.5283      0.00000
    400      20.6689      0.00000
    401      20.6838      0.00000
    402      20.7522      0.00000
    403      20.8132      0.00000
    404      20.8208      0.00000
    405      20.9060      0.00000
    406      20.9787      0.00000
    407      20.9919      0.00000
    408      21.0441      0.00000
    409      21.0663      0.00000
    410      21.1483      0.00000
    411      21.2322      0.00000
    412      21.2589      0.00000
    413      21.3567      0.00000
    414      21.4201      0.00000
    415      21.4894      0.00000
    416      21.5182      0.00000
    417      21.5530      0.00000
    418      21.5755      0.00000
    419      21.6072      0.00000
    420      21.6321      0.00000
    421      21.7280      0.00000
    422      21.7486      0.00000
    423      21.8515      0.00000
    424      21.8877      0.00000
    425      21.9450      0.00000
    426      22.0032      0.00000
    427      22.0846      0.00000
    428      22.1300      0.00000
    429      22.1546      0.00000
    430      22.2266      0.00000
    431      22.2484      0.00000
    432      22.3027      0.00000
    433      22.3599      0.00000
    434      22.3800      0.00000
    435      22.4840      0.00000
    436      22.6042      0.00000
    437      22.6359      0.00000
    438      22.6789      0.00000
    439      22.7206      0.00000
    440      22.7730      0.00000
    441      22.8194      0.00000
    442      22.8742      0.00000
    443      22.9347      0.00000
    444      22.9787      0.00000
    445      22.9910      0.00000
    446      23.0560      0.00000
    447      23.1537      0.00000
    448      23.2193      0.00000
    449      23.3034      0.00000
    450      23.3256      0.00000
    451      23.3482      0.00000
    452      23.3984      0.00000
    453      23.4359      0.00000
    454      23.4844      0.00000
    455      23.5216      0.00000
    456      23.5614      0.00000
    457      23.6030      0.00000
    458      23.6851      0.00000
    459      23.7503      0.00000
    460      23.7748      0.00000
    461      23.8774      0.00000
    462      23.9388      0.00000
    463      24.0464      0.00000
    464      24.1165      0.00000
    465      24.1766      0.00000
    466      24.2379      0.00000
    467      24.2792      0.00000
    468      24.3364      0.00000
    469      24.4297      0.00000
    470      24.5028      0.00000
    471      24.5198      0.00000
    472      24.5936      0.00000
    473      24.6287      0.00000
    474      24.6774      0.00000
    475      24.7421      0.00000
    476      24.8651      0.00000
    477      24.9557      0.00000
    478      24.9621      0.00000
    479      25.0296      0.00000
    480      25.0831      0.00000
    481      25.1470      0.00000
    482      25.1993      0.00000
    483      25.3271      0.00000
    484      25.3616      0.00000
    485      25.4204      0.00000
    486      25.4475      0.00000
    487      25.5544      0.00000
    488      25.7666      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
  6.220   9.455  -0.001   0.001   0.010  -0.002   0.002   0.015
  9.455  14.366  -0.002   0.001   0.014  -0.003   0.002   0.022
 -0.001  -0.002  -2.077   0.000   0.000  -3.504  -0.000   0.000
  0.001   0.001   0.000  -2.079   0.000  -0.000  -3.508   0.001
  0.010   0.014   0.000   0.000  -2.075   0.000   0.001  -3.502
 -0.002  -0.003  -3.504  -0.000   0.000  -5.711  -0.001   0.000
  0.002   0.002  -0.000  -3.508   0.001  -0.001  -5.719   0.002
  0.015   0.022   0.000   0.001  -3.502   0.000   0.002  -5.707
 total augmentation occupancy for first ion, spin component:           1
  3.241  -0.808   0.033  -0.257   0.346  -0.013   0.078  -0.158
 -0.808   0.221  -0.013   0.055  -0.193   0.004  -0.019   0.071
  0.033  -0.013   2.637   0.359   0.015  -0.679  -0.095  -0.004
 -0.257   0.055   0.359   2.694  -0.289  -0.095  -0.721   0.078
  0.346  -0.193   0.015  -0.289   3.298  -0.003   0.078  -0.865
 -0.013   0.004  -0.679  -0.095  -0.003   0.180   0.025   0.001
  0.078  -0.019  -0.095  -0.721   0.078   0.025   0.197  -0.022
 -0.158   0.071  -0.004   0.078  -0.865   0.001  -0.022   0.235


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


    CHARGE:  cpu time    0.16: real time    0.16
    FORLOC:  cpu time    0.12: real time    0.12
    FORNL :  cpu time    1.65: real time    1.65
    FORCOR:  cpu time    0.29: real time    0.29
    FORHAR:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      847.00
      direct lattice vectors                 reciprocal lattice vectors
     5.521453025  3.187812390  8.020215246     0.090555873  0.052282458  0.041561644
    -5.521453025  3.187812390  8.020215246    -0.090555873  0.052282458  0.041561644
     0.000000000 -6.375624780  8.020215246     0.000000000 -0.104564916  0.041561644

  length of vectors
    10.245606079 10.245606079 10.245606079     0.112521962  0.112521962  0.112521962


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.468E+02 -.625E+01 -.175E+02   -.507E+02 0.683E+01 0.174E+02   0.270E+01 0.366E-01 0.224E+01   -.191E-02 0.501E-02 0.265E-02
   -.408E+02 0.294E+02 -.249E+02   0.430E+02 -.298E+02 0.246E+02   -.275E+01 -.305E+00 0.109E+01   -.398E-02 0.572E-02 0.289E-02
   -.497E+01 -.171E+02 -.363E+02   0.771E+01 0.181E+02 0.374E+02   -.419E+01 -.589E+01 -.138E+01   -.478E-02 -.190E-02 -.575E-03
   0.598E+02 0.804E+01 0.170E+02   -.648E+02 -.879E+01 -.172E+02   0.410E+01 -.173E+01 0.498E-01   0.704E-02 -.374E-03 0.397E-02
   -.286E+02 -.484E+02 0.224E+02   0.295E+02 0.502E+02 -.231E+02   -.593E+00 -.286E+00 -.184E+01   -.205E-02 0.216E-02 0.409E-03
   -.261E+02 0.446E+02 0.185E+02   0.277E+02 -.484E+02 -.188E+02   0.472E+00 0.319E+01 -.755E+00   -.678E-03 -.206E-02 0.288E-02
   -.531E+02 0.365E+01 0.130E+02   0.579E+02 -.297E+01 -.133E+02   -.374E+01 0.639E+00 0.552E-02   -.191E-02 0.232E-02 0.502E-03
   0.358E+02 -.494E+02 0.141E+02   -.391E+02 0.536E+02 -.147E+02   0.323E+01 -.270E+01 0.192E+01   0.292E-02 0.951E-03 0.564E-02
   0.133E+02 0.738E+02 0.197E+02   -.139E+02 -.786E+02 -.193E+02   0.172E+01 0.228E+01 0.198E+01   0.258E-02 -.132E-02 0.154E-02
   -.538E+02 -.116E+02 -.116E+02   0.595E+02 0.115E+02 0.116E+02   -.592E+01 0.100E+01 -.250E-01   -.763E-02 0.782E-03 0.418E-02
   0.772E+01 0.264E+02 -.330E+02   -.857E+01 -.274E+02 0.350E+02   0.153E+01 0.428E+01 -.192E+01   0.219E-02 0.284E-02 0.140E-02
   0.679E+01 -.350E+02 -.390E+02   -.512E+01 0.362E+02 0.397E+02   -.216E+01 0.793E+00 -.158E+01   -.739E-03 0.144E-02 -.197E-02
   0.939E+01 -.441E+02 0.135E+02   -.110E+02 0.473E+02 -.150E+02   -.393E+00 -.423E+01 0.186E+01   0.147E-02 0.187E-02 0.413E-02
   0.504E+02 0.583E+01 0.942E+01   -.520E+02 -.756E+01 -.129E+02   0.278E+00 0.252E+01 0.532E+01   0.285E-02 0.563E-03 0.557E-02
   -.247E+02 0.772E+01 -.499E+01   0.276E+02 -.864E+01 0.357E+01   -.325E+01 0.166E+00 -.408E-01   -.456E-02 -.409E-02 0.154E-02
   0.339E+02 0.560E+01 -.178E+02   -.373E+02 -.428E+01 0.195E+02   0.263E+01 0.145E+01 -.148E+01   0.556E-02 0.232E-02 0.210E-03
   0.267E+02 -.206E+02 0.107E+02   -.288E+02 0.224E+02 -.100E+02   0.433E+01 -.210E+01 -.378E+01   0.240E-02 -.202E-02 -.124E-02
   -.196E+02 -.259E+01 -.973E+01   0.208E+02 0.265E+01 0.108E+02   -.317E+01 0.726E+00 -.206E+01   -.565E-02 -.539E-02 -.508E-03
   -.262E+01 0.189E+02 0.166E+02   0.351E+01 -.200E+02 -.153E+02   -.410E+01 0.486E+01 -.631E+01   0.511E-03 0.116E-02 0.381E-02
   -.285E+02 -.233E+02 -.636E+01   0.289E+02 0.229E+02 0.622E+01   -.183E+00 0.100E+01 -.220E+00   -.788E-03 -.282E-02 0.482E-02
   0.317E+02 0.177E+02 -.345E+02   -.331E+02 -.189E+02 0.379E+02   0.105E+00 0.360E+01 -.294E+01   0.671E-03 -.145E-02 -.200E-02
   -.147E+02 -.303E+02 0.135E+02   0.172E+02 0.329E+02 -.174E+02   -.105E+01 -.206E+01 0.162E+01   -.233E-03 -.170E-02 0.871E-02
   -.425E+02 0.200E+02 -.869E+01   0.450E+02 -.216E+02 0.786E+01   -.460E+01 0.242E+01 0.195E+01   0.115E-02 0.910E-03 -.129E-02
   0.161E+02 0.321E+02 0.142E+02   -.158E+02 -.326E+02 -.173E+02   -.107E+01 0.392E+01 0.281E+01   0.365E-02 -.464E-03 0.945E-03
   0.353E+02 -.231E+02 -.522E+02   -.360E+02 0.267E+02 0.540E+02   -.576E+00 -.424E+01 -.377E+01   0.361E-04 0.537E-02 -.661E-03
   0.344E+02 0.158E+02 -.338E+02   -.380E+02 -.172E+02 0.373E+02   0.408E+01 0.222E+01 -.430E+01   0.323E-03 -.206E-02 -.223E-03
   -.269E+02 0.456E+02 -.457E+02   0.304E+02 -.489E+02 0.484E+02   -.296E+01 0.138E+01 -.238E+01   -.186E-02 -.396E-02 0.698E-02
   -.419E+01 0.834E+01 0.495E+02   0.451E+01 -.124E+02 -.514E+02   -.169E+01 0.871E+01 0.475E+01   0.245E-02 -.103E-02 0.109E-02
   0.339E+02 -.993E+01 0.176E+02   -.381E+02 0.102E+02 -.189E+02   0.630E+01 -.133E+01 0.296E+01   -.168E-02 -.229E-02 -.577E-04
   -.475E+01 -.297E+02 0.593E+02   0.381E+01 0.304E+02 -.605E+02   0.110E+01 0.444E+00 -.497E-01   -.907E-03 0.181E-03 0.382E-03
   0.187E+02 0.427E+02 0.193E+02   -.186E+02 -.429E+02 -.197E+02   -.217E+01 0.555E+00 -.160E+01   -.419E-02 -.108E-01 -.381E-02
   -.420E+02 0.337E+01 0.392E+02   0.445E+02 -.350E+01 -.397E+02   -.581E-01 -.836E+00 -.213E+01   -.592E-03 -.142E-03 0.465E-03
   -.161E+01 0.168E+01 0.576E+02   0.707E+00 0.320E+00 -.595E+02   0.425E+01 -.623E+01 0.502E+01   0.284E-02 -.332E-02 0.737E-02
   -.233E+02 -.237E+02 -.449E+02   0.249E+02 0.261E+02 0.478E+02   0.122E+00 -.537E+01 -.473E+01   0.297E-02 0.227E-02 0.184E-02
   0.315E+01 0.199E+02 -.371E+02   -.465E+01 -.219E+02 0.375E+02   -.743E+00 -.174E+01 -.315E+00   0.423E-02 0.241E-02 0.201E-02
   0.191E+02 0.419E+02 -.245E+02   -.224E+02 -.454E+02 0.276E+02   0.475E+01 0.209E+01 -.384E+01   0.988E-04 -.192E-02 0.417E-02
   0.178E+02 -.566E+02 0.127E+02   -.179E+02 0.619E+02 -.147E+02   -.168E+01 -.353E+01 0.182E+01   0.137E-02 0.578E-02 -.348E-03
   0.213E+02 0.134E+02 0.180E+02   -.250E+02 -.138E+02 -.193E+02   0.610E+01 0.280E+01 0.309E+01   -.263E-02 -.676E-04 -.302E-02
   -.249E+02 0.293E+02 0.157E+02   0.278E+02 -.331E+02 -.168E+02   -.295E+01 -.336E-02 0.279E+01   0.240E-02 -.747E-02 0.127E-03
   0.136E+02 0.368E+02 -.135E+02   -.116E+02 -.417E+02 0.149E+02   -.206E+01 0.327E+01 0.483E+00   0.100E-02 -.407E-02 0.187E-02
   0.319E+02 0.207E+01 -.108E+02   -.362E+02 0.174E+00 0.123E+02   0.559E+01 -.345E+01 -.227E+01   0.235E-02 0.187E-03 -.278E-02
   -.315E+02 -.572E+01 -.492E+01   0.341E+02 0.902E+01 0.585E+01   -.563E+01 -.489E+01 -.201E+01   -.469E-02 0.293E-03 -.506E-02
   -.830E+01 0.342E+02 -.339E+02   0.766E+01 -.394E+02 0.380E+02   0.571E+00 0.390E+01 -.217E+01   0.794E-03 -.361E-02 -.448E-02
   -.347E+02 -.394E+01 -.314E+01   0.396E+02 0.416E+01 0.419E+01   -.463E+01 -.220E+01 -.251E+01   -.387E-03 -.306E-03 -.267E-02
   0.274E+02 0.764E+00 -.861E+01   -.299E+02 0.231E+01 0.925E+01   0.569E+01 -.487E+01 -.268E+01   0.528E-02 0.303E-02 -.698E-02
   -.127E+02 -.479E+02 0.153E+02   0.130E+02 0.532E+02 -.166E+02   0.208E+01 -.320E+01 0.554E+00   0.340E-02 0.446E-02 -.352E-02
   -.120E+02 0.371E+02 0.601E+01   0.161E+02 -.388E+02 -.764E+01   -.598E+01 0.942E+00 0.431E+01   0.131E-01 0.133E-02 -.349E-02
   0.300E+02 0.227E+02 0.218E+02   -.327E+02 -.254E+02 -.227E+02   0.117E+01 0.300E+01 0.247E+01   -.146E-02 -.403E-02 -.198E-03
   -.105E+02 0.160E+00 0.313E+02   0.118E+02 -.108E+01 -.343E+02   -.630E+01 0.165E+01 0.751E+01   0.379E-02 -.233E-02 -.292E-02
   0.462E+01 -.282E+02 0.460E+02   -.478E+01 0.312E+02 -.489E+02   0.556E+00 -.276E+01 0.263E+01   0.397E-03 -.550E-02 -.180E-02
   -.465E+00 0.926E+01 0.669E+02   0.476E+00 -.994E+01 -.691E+02   -.289E+01 0.394E+01 0.130E+01   -.925E-04 -.183E-04 0.976E-03
   -.175E+02 -.495E+02 -.484E+02   0.169E+02 0.519E+02 0.481E+02   0.251E+01 -.154E+01 -.404E+00   -.571E-02 -.138E-02 -.147E-02
   -.550E+01 0.139E+02 -.431E+02   0.359E+01 -.168E+02 0.469E+02   0.278E+01 0.229E+01 -.229E+01   -.427E-02 -.407E-03 -.169E-02
   0.291E+02 -.305E+02 -.281E+02   -.316E+02 0.334E+02 0.313E+02   0.449E+01 -.263E+01 -.275E+01   -.538E-03 -.201E-02 -.996E-03
   -.373E+02 0.118E+02 0.153E+02   0.388E+02 -.138E+02 -.177E+02   -.257E+01 0.309E+01 0.311E+01   -.372E-02 -.834E-04 -.605E-02
   0.110E+02 -.377E+02 0.278E+01   -.110E+02 0.404E+02 -.214E+01   0.629E+00 -.647E+01 -.261E+01   -.436E-02 -.285E-02 0.255E-02
   0.321E+02 0.838E+01 0.652E+01   -.361E+02 -.929E+01 -.666E+01   0.225E+01 0.227E+01 -.230E+01   0.112E-02 0.265E-02 -.147E-02
   -.315E+02 -.403E+02 0.137E+02   0.345E+02 0.430E+02 -.146E+02   0.679E+00 -.110E+01 0.347E-01   0.400E-03 -.562E-02 -.389E-02
   -.204E+02 0.335E+02 0.181E+02   0.218E+02 -.379E+02 -.193E+02   -.279E+00 0.361E+01 0.103E+01   -.203E-02 0.158E-02 -.134E-02
   0.166E+02 -.188E+02 0.267E+02   -.183E+02 0.202E+02 -.270E+02   0.660E+01 -.217E+01 0.185E+01   0.785E-03 -.566E-02 0.259E-02
   0.216E+02 -.205E+01 -.901E+01   -.238E+02 0.324E+01 0.116E+02   0.118E+01 -.234E+01 -.344E+01   0.575E-02 0.523E-03 0.317E-02
   -.868E+00 0.143E+02 -.198E+02   0.121E+01 -.178E+02 0.238E+02   0.783E+00 0.371E+01 -.462E+01   0.429E-02 -.142E-02 -.537E-02
   -.149E+02 -.173E+02 -.508E+00   0.166E+02 0.167E+02 0.145E+01   -.155E+01 -.245E+01 -.114E+01   -.148E-02 0.729E-03 0.226E-02
   0.109E+02 -.131E+02 0.222E+02   -.112E+02 0.148E+02 -.223E+02   0.214E+00 -.370E+01 -.111E+00   0.192E-02 0.322E-02 0.820E-03
   -.807E+00 -.692E+01 -.153E+02   0.617E+00 0.945E+01 0.126E+02   0.276E+01 -.483E+01 0.335E+01   -.212E-02 0.772E-03 -.263E-02
   -.193E+02 -.886E+01 0.153E+02   0.215E+02 0.751E+01 -.197E+02   -.146E+01 0.494E+00 0.327E+01   0.101E-02 -.214E-02 0.459E-02
   0.148E+02 -.376E+01 0.113E+02   -.166E+02 0.375E+01 -.128E+02   0.693E+00 -.124E+01 0.226E+01   -.255E-02 0.132E-02 -.286E-02
   -.176E+02 0.276E+02 -.153E+01   0.177E+02 -.307E+02 0.168E+01   -.679E+00 0.553E+01 0.180E-01   -.280E-02 -.424E-02 0.197E-02
   -.150E+02 -.249E+02 -.819E+01   0.194E+02 0.292E+02 0.745E+01   -.340E+01 -.129E+01 -.782E+00   0.314E-02 0.755E-02 -.275E-02
   0.343E+02 0.578E+01 -.219E+01   -.396E+02 -.768E+01 0.378E+01   0.366E+01 0.334E+01 -.141E+01   0.160E-02 -.691E-02 -.587E-02
   -.133E+02 -.217E+02 0.141E+02   0.137E+02 0.269E+02 -.130E+02   0.282E+00 -.336E+01 -.190E+01   -.480E-02 -.311E-02 -.349E-02
   -.236E+02 -.134E+02 0.118E+02   0.262E+02 0.113E+02 -.116E+02   -.498E+01 0.560E+01 -.128E+01   -.982E-03 -.297E-02 -.857E-03
   0.402E+02 -.149E+02 0.171E+02   -.414E+02 0.152E+02 -.202E+02   0.272E+01 -.218E+01 0.594E+01   0.202E-02 -.116E-02 0.581E-02
   -.241E+02 0.292E+02 0.121E+01   0.259E+02 -.302E+02 -.514E+01   -.139E+01 0.701E+00 0.689E+01   -.163E-02 0.123E-03 0.177E-02
   -.461E+02 -.225E+02 0.298E+02   0.474E+02 0.241E+02 -.341E+02   -.255E+01 0.319E+00 0.337E+01   0.360E-03 0.162E-02 0.236E-02
   0.339E+02 0.210E+02 -.143E+00   -.343E+02 -.214E+02 0.399E+01   0.130E+01 -.456E+00 -.442E+01   0.429E-02 0.585E-02 -.220E-02
   -.512E+01 -.157E+02 -.199E+02   0.509E+01 0.171E+02 0.237E+02   -.166E+00 -.180E+01 -.327E+01   0.843E-03 -.395E-02 -.329E-02
   -.337E+02 0.156E+02 -.314E+02   0.357E+02 -.173E+02 0.357E+02   -.273E+01 0.970E+00 -.322E+01   -.397E-02 0.333E-02 -.445E-02
   -.176E+01 0.221E+01 -.387E+02   0.246E+01 -.261E+01 0.429E+02   -.180E+01 0.156E+01 -.719E+01   -.125E-02 -.313E-02 -.156E-02
   -.163E+02 0.225E+02 -.575E+02   0.171E+02 -.210E+02 0.628E+02   0.646E+00 -.222E+01 -.587E+01   -.103E-02 0.464E-02 -.393E-02
   0.101E+01 -.447E+00 -.624E+02   -.149E+01 -.631E+00 0.683E+02   0.301E+01 -.160E+00 -.301E+01   0.200E-02 -.265E-02 0.963E-03
   0.228E+01 -.748E+01 0.723E+02   -.118E+01 0.907E+01 -.789E+02   -.255E+01 -.150E+00 0.369E+01   0.630E-02 0.112E-01 -.135E-02
   -.466E+01 0.474E+01 0.530E+02   0.435E+01 -.625E+01 -.583E+02   0.197E+01 0.291E+01 0.734E+01   -.349E-02 -.664E-02 -.419E-02
   0.114E+02 -.897E+01 0.638E+02   -.120E+02 0.102E+02 -.696E+02   -.228E+00 -.382E+00 0.538E+01   -.339E-02 0.427E-02 -.955E-02
   -.122E+02 0.239E+02 0.705E+02   0.142E+02 -.261E+02 -.720E+02   -.283E+01 0.124E+01 0.169E+01   0.196E-02 0.129E-02 -.239E-02
   0.734E+01 -.413E+02 0.737E+02   -.779E+01 0.446E+02 -.756E+02   -.331E+00 -.775E+00 0.251E+01   -.287E-02 0.124E-01 -.314E-02
   0.223E+02 0.235E+02 0.634E+02   -.245E+02 -.255E+02 -.656E+02   0.139E+01 0.598E+00 0.117E+01   -.873E-02 0.140E-02 -.362E-02
   -.716E+01 0.534E+01 -.657E+02   0.810E+01 -.486E+01 0.669E+02   -.485E+01 -.141E+01 -.115E+01   -.194E-02 0.237E-02 -.345E-02
   0.622E+01 0.602E+01 -.740E+02   -.542E+01 -.674E+01 0.756E+02   -.222E+01 0.285E+01 -.227E+01   0.368E-03 -.307E-02 -.581E-03
   0.762E+01 0.205E+02 -.817E+02   -.787E+01 -.209E+02 0.846E+02   0.595E+00 -.232E+01 -.360E+01   0.133E-02 0.470E-02 -.544E-02
   -.418E+02 0.165E+02 -.558E+02   0.438E+02 -.154E+02 0.577E+02   -.349E+01 -.687E-01 -.375E+01   0.249E-02 -.266E-02 0.803E-02
   0.244E+01 -.627E+02 -.629E+02   -.968E+00 0.642E+02 0.652E+02   -.313E+01 -.194E+01 -.359E+00   0.197E-02 0.814E-02 0.308E-03
   0.526E+02 0.324E+02 -.193E+02   -.548E+02 -.344E+02 0.202E+02   0.301E+01 0.367E+01 -.250E+01   -.301E-02 -.228E-02 0.373E-02
   -.288E+02 -.121E+02 0.445E+02   0.282E+02 0.137E+02 -.463E+02   0.176E+01 -.526E+01 0.341E+01   -.217E-02 0.395E-02 0.403E-03
   -.690E+01 0.432E+02 0.322E+02   0.733E+01 -.443E+02 -.337E+02   0.913E+00 0.130E+01 0.450E+01   -.273E-02 -.415E-02 0.166E-02
   0.464E+02 -.261E+02 0.341E+02   -.470E+02 0.278E+02 -.354E+02   -.103E+01 -.135E+01 -.780E+00   0.436E-02 0.869E-02 0.663E-03
   -.312E+02 -.724E+00 0.699E+02   0.319E+02 0.124E+00 -.732E+02   -.163E+01 -.512E-01 0.308E+01   0.270E-02 0.245E-02 0.251E-02
   0.355E+02 0.135E+02 0.438E+02   -.309E+02 -.132E+02 -.453E+02   -.398E+01 -.369E+00 0.283E+01   -.285E-02 -.116E-01 0.224E-02
   -.380E+01 -.441E+02 -.628E+02   0.196E+01 0.462E+02 0.651E+02   0.225E+01 -.120E+01 -.262E+01   -.490E-03 0.160E-02 0.194E-02
   0.177E+02 0.195E+02 -.220E+02   -.181E+02 -.239E+02 0.195E+02   0.157E+01 0.370E+01 0.189E+01   -.519E-03 0.801E-02 0.154E-02
   0.167E+02 -.532E+02 0.557E+02   -.166E+02 0.538E+02 -.567E+02   0.606E+00 -.108E+01 0.110E+01   0.217E-02 0.490E-02 0.343E-02
   -.840E+01 0.890E+00 0.380E+01   0.960E+01 -.124E+01 -.387E+01   0.148E+01 -.965E+00 0.286E+00   0.174E-02 0.559E-02 -.279E-03
   -.221E+02 -.262E+01 -.316E+01   0.237E+02 0.138E+01 0.296E+01   -.109E+01 0.275E+01 0.298E+01   0.975E-04 -.182E-02 -.153E-02
   -.143E+02 0.121E+02 -.346E+02   0.137E+02 -.897E+01 0.334E+02   0.306E+00 -.269E+01 0.784E+00   -.209E-02 -.430E-03 -.205E-02
   -.114E+02 -.473E+01 -.377E+02   0.132E+02 0.517E+01 0.404E+02   -.124E+01 -.211E+01 -.110E+01   -.388E-02 0.408E-02 0.623E-02
   0.483E+02 0.127E+02 -.274E+02   -.507E+02 -.975E+01 0.300E+02   0.161E+01 -.263E+01 -.406E+00   0.174E-02 0.821E-03 0.138E-02
   -.241E+02 0.282E+02 -.562E+02   0.253E+02 -.310E+02 0.585E+02   -.120E+01 0.411E+01 -.285E+01   -.114E-02 -.560E-02 0.441E-02
 -----------------------------------------------------------------------------------------------
   0.127E+02 0.424E+01 -.180E+01   -.206E-12 -.959E-13 -.639E-13   -.127E+02 -.426E+01 0.179E+01   0.628E-03 0.850E-02 0.708E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.04733     -4.74627     12.05592        -1.244425      0.622622      2.090362
     -1.82154      0.24819      4.16725        -0.536076     -0.624416      0.799731
      0.95273     -1.22782      4.14601        -1.455115     -4.820352     -0.257073
      0.96896     -1.41379     19.88661        -0.915848     -2.479565     -0.222411
     -1.87624     -0.11795     20.01290         0.305129      1.436378     -2.575189
      0.79184      1.71144     19.88586         2.055523     -0.658535     -1.060251
     -0.88245      4.69182     11.99592         0.995073      1.327293     -0.359835
      1.79594      0.08888     19.68469        -0.052885      1.461797      1.343899
     -0.94252      1.63026     19.61275         1.099938     -2.530994      2.394541
     -0.76881     -4.70248     12.11528        -0.277200      0.882574     -0.046650
     -3.48865      3.15606     12.34383         0.679902      3.220883      0.110275
     -0.99466     -1.63737      4.34932        -0.488286      2.071075     -0.818349
      2.13874     -3.43339     11.10729        -2.030414     -1.010378      0.300545
      2.20303      3.54361     11.02127        -1.248233      0.786615      1.859354
     -4.09700      0.31896     11.25275        -0.309028     -0.764352     -1.461104
      1.95569      3.65248     12.88270        -0.779096      2.771079      0.267719
      1.92607     -3.57280     13.06050         2.260771     -0.297798     -3.117957
     -4.09757     -0.15468     12.94963        -2.001207      0.782071     -0.973732
     -1.85963      3.52335     13.20032        -3.209415      3.806394     -5.001308
     -1.99058     -3.29555     12.81970         0.254474      0.643968     -0.360513
      3.87768     -0.49291     12.76570        -1.314044      2.369875      0.426936
     -2.02449     -3.44732     11.12266         1.472174      0.558687     -2.327408
     -1.89181      3.42872     11.27262        -2.126020      0.838613      1.119921
      4.04273     -0.18659     10.97994        -0.823022      3.352178     -0.351483
      1.79259      2.17380     10.19740        -1.258031     -0.682327     -1.992229
     -2.73999      0.35659     10.18820         0.503180      0.866820     -0.747587
      1.09496     -2.35298     10.06787         0.621648     -1.975777      0.296754
      1.46390     -2.27863     13.77951        -1.357145      4.649825      2.855042
     -2.82935     -0.19672     13.98161         2.053925     -1.105275      1.727722
      0.98939      2.63414     14.05350         0.158441      1.171547     -1.272440
     -1.67583     -2.14504     14.22264        -2.052274      0.348753     -2.010463
      2.30237     -0.35230     14.01204         2.422050     -0.970755     -2.604545
     -0.99309      2.72695     14.09475         3.346696     -4.225089      3.094571
     -1.67570      2.21131     10.23171         1.782111     -2.925008     -1.828918
      2.70655      0.58334     10.17088        -2.242796     -3.679848      0.151117
     -1.18207     -2.41806     10.01024         1.440683     -1.363527     -0.690703
      1.43909      2.43004      8.35648        -1.787627      1.785256     -0.205248
     -2.63845     -0.13818      8.28958         2.442989      2.336693      1.739037
      1.47500     -1.84148      8.30658        -0.072282     -3.774754      1.731600
      1.10787     -2.38274     15.52474        -0.071790     -1.581851      1.858442
     -2.89456      0.30038     15.75640         1.319584     -1.211144     -0.844923
      1.60877      2.38902     15.70699        -3.048990     -1.581358     -1.087620
     -1.21934     -2.30463     15.77874        -0.071231     -1.306365      1.909241
      2.68403      0.28434     15.65426         0.331325     -1.984576     -1.472870
     -1.47590      2.39881     15.84131         3.214620     -1.792163     -2.049134
     -1.26863      2.41468      8.48652         2.390758      2.158013     -0.839086
      2.86283      0.03427      8.32229        -1.885554     -0.822547      2.675068
     -1.31247     -2.34535      8.10974        -1.555816      0.318492      1.620906
     -4.16379     -3.56674     14.48897        -4.970234      0.730206      4.506815
      5.40321     -2.21495     14.65739         0.397372      0.269874     -0.269787
     -0.60325      5.52586     14.70854        -2.879703      3.254002     -0.913635
      0.63778     -5.81052      9.43592         1.922086      0.826673     -0.730193
      5.38879      2.25045      9.40141         0.864084     -0.584584      1.474793
      4.29813     -2.59646     17.30687         2.059798      0.347197      0.401265
     -4.09639      2.34449      8.33397        -1.062201      1.139748      0.681888
     -0.21936     -4.58046      8.48662         0.680486     -3.802231     -1.963712
      4.13942      2.25504      8.41817        -1.742439      1.363583     -2.436469
     -4.39593     -2.38882     15.79638         3.699241      1.542132     -0.786957
      0.04194      4.67308     15.87854         1.053185     -0.765744     -0.130941
      3.80907     -2.65970     15.49815         4.923507     -0.835029      1.546524
     -3.42331     -4.11701     13.22503        -1.039295     -1.153485     -0.820337
      5.34418     -1.12013     13.34418         1.133949      0.204260     -0.630211
      3.67283     -3.98208     13.48883         0.128965     -3.012361     -0.201401
     -3.53348     -2.02680     18.79557        -0.041350     -1.960254     -0.236132
      5.19552      1.41258     10.78602         2.573080     -2.304402      0.638820
     -1.90564     -5.15479     10.72225         0.772199     -0.862059     -1.186274
     -2.66532      1.65044      8.79662        -1.116978     -1.252655      0.721749
      0.12600     -3.05492      8.69304        -0.560929      2.416218      0.170321
      2.71915      1.51899      8.88068         0.990631      3.031228     -1.526561
     -2.79793     -1.60700     15.45583        -1.586698      1.438005      0.177662
      0.03558      3.08180     15.47193         0.644656      1.849373     -0.777452
      2.62392     -1.73639     15.23502        -2.390638      3.516654     -1.035541
      1.99088     -0.99523     18.35819         1.533792     -1.816840      2.796505
      0.05306      2.70100     18.29320         0.452768     -0.294285      2.967344
     -1.92330     -1.33078     18.55145        -1.262050      1.976188     -0.935683
      2.14096      1.30577      5.78634         0.871913     -0.860579     -0.581266
      0.03412     -2.33307      5.50403        -0.195800     -0.443045      0.496611
     -1.80066      1.48531      5.53380        -0.723487     -0.667649      1.084446
      1.70997     -1.02834     16.78620        -1.092838      1.160543     -3.032265
     -0.00998      2.03647     16.82401         1.512065     -0.713306     -0.515688
     -1.88707     -0.81402     16.74289         2.530979     -1.240241      2.836725
      1.82904      0.98327      7.46482        -1.445563      1.448251     -2.888171
     -0.11648     -1.84521      7.06818         1.657921      1.383479      2.118511
     -1.52720      1.04762      7.23783        -0.851399      0.824881     -0.443790
      0.96990     -0.39625      7.84510        -0.830852     -0.902635      0.174921
      0.11263      1.04402      7.92288        -0.785967      2.500956      0.647247
     -0.89769     -0.40944      7.93349        -0.817277     -1.345066     -0.997616
      1.18976      0.72066     16.20083        -3.924498     -0.928865     -0.025687
      0.06064     -1.13709     16.17398        -1.412450      2.128587     -0.611138
     -1.00915      0.74035     16.32936         0.345628     -2.779381     -0.730358
      1.56695     -0.77485      9.89574        -1.426978      1.039596     -1.896277
      0.13381      1.86138      9.50567        -1.647476     -0.444991      1.886058
     -1.60824     -0.87010      9.64663         0.775878      1.595334     -1.648720
      1.28902      1.08141     14.25059         1.093541     -3.625392      1.692927
     -0.12198     -1.65691     14.27716         1.332389      0.186891      2.918875
     -1.55560      1.02264     14.71640        -1.616770      0.370532     -1.997359
      0.67957     -0.42194     13.29156        -0.880029     -0.648790     -0.168426
     -1.78563     -1.38485     12.75905         0.605660     -0.082925      1.352294
     -1.08329      0.49926     10.72858         0.405951      0.915796     -0.271659
      2.47335      2.13718     12.59878         1.111056     -0.690209     -0.655787
     -1.22028      0.44357     13.19691         0.698913     -0.451463      0.041520
     -0.17918      0.14441     14.77736         2.682620     -1.314438      0.220010
     -0.56819     -0.50296     11.97614         0.530083      1.500260      2.778624
     -3.74082      2.59516     10.21508        -0.261811      0.426742     -0.416441
      0.03065      0.15315      9.34769         0.526589     -1.669181      1.607513
      2.89710      0.70219     11.83602        -0.877236      0.337088      2.195364
     -0.07174     -1.19248     10.60570         0.012995      1.322605     -0.476206
 -----------------------------------------------------------------------------------
    total drift:                                0.018179     -0.006451     -0.009052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -685.24882524 eV

  energy  without entropy=     -685.22109868  energy(sigma->0) =     -685.23958305
 
 d Force =-0.5610003E-01[-0.193E+01, 0.182E+01]  d Energy =-0.4637259E-01-0.973E-02
 d Force = 0.7250650E+01[-0.503E+00, 0.150E+02]  d Ewald  = 0.7264503E+01-0.139E-01


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


    POTLOK:  cpu time    0.19: real time    0.19


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


scaling velocities: factor=    1.0012

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -685.248825  see above
  kinetic energy EKIN   =        27.403287
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -657.845539 eV

  maximum distance moved by ions :      0.11E-01


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  2000.000
 mean temperature <T/S>/<1/S>  :  2000.000

    WAVPRE:  cpu time    0.47: real time    0.47
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.56: real time    0.56
 Prediction of Wavefunctions ALPHA= 1.892 BETA=-0.954
    POTLOK:  cpu time    0.18: real time    0.18
    EDDIAG:  cpu time    0.88: real time    0.87
 writing wavefunctions
     LOOP+:  cpu time   28.10: real time   28.29
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node   100150. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      12395. kBytes
   fftplans  :       8029. kBytes
   grid      :      15224. kBytes
   one-center:        164. kBytes
   wavefun   :      34338. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1468.729
                            User time (sec):     1464.511
                          System time (sec):        4.218
                         Elapsed time (sec):     1471.703
  
                   Maximum memory used (kb):      137320.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1836580
                          Major page faults:            4
                 Voluntary context switches:         6243
