

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




----------------------------------------- Iteration   45(   6)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.90: real time    0.90
  RMM-DIIS:  cpu time    2.16: real time    2.16
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.36: real time    3.37

 eigenvalue-minimisations  :   647
 total energy-change (2. order) : 0.7937888E-06  (-0.1253685E-05)
 number of electron     321.0000001 magnetization 
 augmentation part       -1.4907241 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8194.84669410
  -Hartree energ DENC   =     -1470.21217590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.90115855
  PAW double counting   =     29032.07212653   -28948.87868343
  entropy T*S    EENTRO =        -0.05120534
  eigenvalues    EBANDS =      -427.78231777
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.71010187 eV

  energy without entropy =     -682.65889654  energy(sigma->0) =     -682.69303343


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -27.2959       2 -26.5306       3 -26.4549       4 -27.3657       5 -27.6282
       6 -26.7011       7 -27.5398       8 -27.5295       9 -27.4919      10 -26.8864
      11 -27.2173      12 -26.9036      13 -26.5890      14 -26.5992      15 -26.7654
      16 -26.4177      17 -27.9734      18 -26.5366      19 -26.8696      20 -26.9649
      21 -27.1740      22 -26.6371      23 -26.7442      24 -27.0078      25 -27.1880
      26 -27.4020      27 -27.9026      28 -27.2470      29 -27.3160      30 -26.8201
      31 -26.7662      32 -26.7882      33 -26.8944      34 -27.2155      35 -27.5342
      36 -27.0218      37 -27.4831      38 -27.6855      39 -29.0026      40 -27.6943
      41 -27.2883      42 -27.0445      43 -27.5915      44 -27.5672      45 -27.7023
      46 -27.4628      47 -27.6036      48 -28.0237      49 -27.3790      50 -26.5185
      51 -27.8128      52 -26.7591      53 -26.2990      54 -26.0163      55 -26.8684
      56 -26.6638      57 -26.3117      58 -26.6274      59 -25.9963      60 -26.5970
      61 -27.3548      62 -26.7769      63 -27.2162      64 -26.2347      65 -26.6203
      66 -26.4205      67 -26.9367      68 -28.3102      69 -26.8620      70 -26.6327
      71 -26.7598      72 -26.6079      73 -26.8645      74 -26.9382      75 -26.6738
      76 -26.9682      77 -26.3607      78 -26.4613      79 -26.8291      80 -26.7546
      81 -26.8065      82 -27.5679      83 -27.0300      84 -27.1282      85 -28.4485
      86 -28.9577      87 -28.8920      88 -28.3565      89 -27.8649      90 -28.0458
      91 -28.8518      92 -28.7163      93 -28.1561      94 -27.0851      95 -28.0458
      96 -27.8856      97 -28.4058      98 -28.2514      99 -29.0750     100 -28.7817
     101 -29.1989     102 -27.9457     103 -27.4015     104 -26.8105     105 -29.4173
     106 -28.1522     107 -28.5181
 
 
 
 E-fermi :   5.1704     XC(G=0): -11.0566     alpha+bet :-13.9717


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.3661      2.00000
      2     -11.7409      2.00000
      3     -10.2906      2.00000
      4     -10.2041      2.00000
      5      -9.7388      2.00000
      6      -9.6327      2.00000
      7      -9.4622      2.00000
      8      -9.3598      2.00000
      9      -9.2594      2.00000
     10      -8.6859      2.00000
     11      -8.5480      2.00000
     12      -8.4253      2.00000
     13      -7.9593      2.00000
     14      -7.7370      2.00000
     15      -7.4678      2.00000
     16      -7.3769      2.00000
     17      -7.1573      2.00000
     18      -6.9523      2.00000
     19      -6.9312      2.00000
     20      -6.7487      2.00000
     21      -6.6683      2.00000
     22      -6.4466      2.00000
     23      -6.4233      2.00000
     24      -6.1553      2.00000
     25      -6.0173      2.00000
     26      -5.9419      2.00000
     27      -5.8139      2.00000
     28      -5.7080      2.00000
     29      -5.5891      2.00000
     30      -5.4966      2.00000
     31      -5.3984      2.00000
     32      -5.2665      2.00000
     33      -5.1010      2.00000
     34      -5.0240      2.00000
     35      -4.8658      2.00000
     36      -4.8124      2.00000
     37      -4.6876      2.00000
     38      -4.5632      2.00000
     39      -4.5045      2.00000
     40      -4.3545      2.00000
     41      -4.2552      2.00000
     42      -4.0698      2.00000
     43      -3.9650      2.00000
     44      -3.8218      2.00000
     45      -3.7734      2.00000
     46      -3.5770      2.00000
     47      -3.3944      2.00000
     48      -3.3680      2.00000
     49      -3.2289      2.00000
     50      -3.1878      2.00000
     51      -3.1507      2.00000
     52      -2.9249      2.00000
     53      -2.8874      2.00000
     54      -2.7684      2.00000
     55      -2.6384      2.00000
     56      -2.5245      2.00000
     57      -2.4650      2.00000
     58      -2.4235      2.00000
     59      -2.3626      2.00000
     60      -2.2252      2.00000
     61      -2.1029      2.00000
     62      -2.0171      2.00000
     63      -1.8756      2.00000
     64      -1.8263      2.00000
     65      -1.7450      2.00000
     66      -1.6698      2.00000
     67      -1.6297      2.00000
     68      -1.4851      2.00000
     69      -1.4161      2.00000
     70      -1.3314      2.00000
     71      -1.1770      2.00000
     72      -1.1223      2.00000
     73      -1.0415      2.00000
     74      -1.0194      2.00000
     75      -0.9240      2.00000
     76      -0.7682      2.00000
     77      -0.7144      2.00000
     78      -0.6238      2.00000
     79      -0.5697      2.00000
     80      -0.5417      2.00000
     81      -0.4587      2.00000
     82      -0.4229      2.00000
     83      -0.2942      2.00000
     84      -0.2237      2.00000
     85      -0.1554      2.00000
     86      -0.0270      2.00000
     87       0.0037      2.00000
     88       0.0670      2.00000
     89       0.1512      2.00000
     90       0.1861      2.00000
     91       0.2067      2.00000
     92       0.2569      2.00000
     93       0.3130      2.00000
     94       0.4025      2.00000
     95       0.4195      2.00000
     96       0.4616      2.00000
     97       0.5825      2.00000
     98       0.6296      2.00000
     99       0.7036      2.00000
    100       0.7425      2.00000
    101       0.7917      2.00000
    102       0.8988      2.00000
    103       0.9576      2.00000
    104       0.9984      2.00000
    105       1.0774      2.00000
    106       1.1124      2.00000
    107       1.1566      2.00000
    108       1.1703      2.00000
    109       1.2342      2.00000
    110       1.2714      2.00000
    111       1.3335      2.00000
    112       1.4498      2.00000
    113       1.4836      2.00000
    114       1.6038      2.00000
    115       1.6568      2.00000
    116       1.7046      2.00000
    117       1.7495      2.00000
    118       1.8162      2.00000
    119       1.9126      2.00000
    120       1.9657      2.00000
    121       2.0068      2.00000
    122       2.0818      2.00000
    123       2.1493      2.00000
    124       2.2004      2.00000
    125       2.2547      2.00000
    126       2.2860      2.00000
    127       2.3130      2.00000
    128       2.3734      2.00000
    129       2.4411      2.00000
    130       2.4563      2.00000
    131       2.5251      2.00000
    132       2.5456      2.00000
    133       2.5813      2.00000
    134       2.7143      2.00000
    135       2.7552      2.00000
    136       2.7780      2.00000
    137       2.8380      2.00000
    138       2.8666      2.00000
    139       2.9602      2.00000
    140       3.0907      2.00000
    141       3.1496      2.00000
    142       3.1761      2.00000
    143       3.2316      2.00000
    144       3.3051      2.00000
    145       3.3499      2.00000
    146       3.4053      2.00000
    147       3.4763      2.00000
    148       3.5427      2.00000
    149       3.5782      2.00000
    150       3.6466      2.00000
    151       3.7534      2.00000
    152       3.8162      2.00000
    153       3.8425      2.00000
    154       3.9859      2.00000
    155       4.1152      2.00000
    156       4.1999      2.00000
    157       4.3600      2.00000
    158       4.5487      2.00004
    159       4.6463      2.00066
    160       4.7721      2.01139
    161       5.1840      0.87883
    162       5.2955      0.10994
    163       5.6844     -0.00086
    164       5.9979     -0.00000
    165       6.2827     -0.00000
    166       6.3154     -0.00000
    167       6.4711     -0.00000
    168       6.5305     -0.00000
    169       6.5797     -0.00000
    170       6.6921     -0.00000
    171       6.8232     -0.00000
    172       6.8893     -0.00000
    173       6.9953     -0.00000
    174       7.1476     -0.00000
    175       7.2634     -0.00000
    176       7.3548     -0.00000
    177       7.4260     -0.00000
    178       7.5162     -0.00000
    179       7.7392     -0.00000
    180       7.7674     -0.00000
    181       7.9058     -0.00000
    182       7.9423     -0.00000
    183       8.0163     -0.00000
    184       8.1609     -0.00000
    185       8.2430     -0.00000
    186       8.3792     -0.00000
    187       8.4699     -0.00000
    188       8.6000     -0.00000
    189       8.7093     -0.00000
    190       8.7696     -0.00000
    191       8.9470     -0.00000
    192       9.0928     -0.00000
    193       9.1643     -0.00000
    194       9.1996     -0.00000
    195       9.2533     -0.00000
    196       9.3603     -0.00000
    197       9.4247     -0.00000
    198       9.5539     -0.00000
    199       9.6430     -0.00000
    200       9.7490     -0.00000
    201       9.7876     -0.00000
    202       9.8622     -0.00000
    203       9.8870     -0.00000
    204       9.9773     -0.00000
    205      10.0287     -0.00000
    206      10.1215     -0.00000
    207      10.1927     -0.00000
    208      10.2795     -0.00000
    209      10.3477      0.00000
    210      10.4259      0.00000
    211      10.4758      0.00000
    212      10.5356      0.00000
    213      10.5861      0.00000
    214      10.6518      0.00000
    215      10.7110      0.00000
    216      10.7889      0.00000
    217      10.7966      0.00000
    218      10.9300      0.00000
    219      10.9616      0.00000
    220      11.0562      0.00000
    221      11.0655      0.00000
    222      11.1224      0.00000
    223      11.1462      0.00000
    224      11.2546      0.00000
    225      11.2897      0.00000
    226      11.3544      0.00000
    227      11.4367      0.00000
    228      11.5371      0.00000
    229      11.5583      0.00000
    230      11.6039      0.00000
    231      11.6361      0.00000
    232      11.6571      0.00000
    233      11.6918      0.00000
    234      11.7494      0.00000
    235      11.8564      0.00000
    236      11.8728      0.00000
    237      11.9143      0.00000
    238      11.9772      0.00000
    239      12.0176      0.00000
    240      12.1033      0.00000
    241      12.1598      0.00000
    242      12.1936      0.00000
    243      12.3419      0.00000
    244      12.3808      0.00000
    245      12.4096      0.00000
    246      12.4841      0.00000
    247      12.5551      0.00000
    248      12.5917      0.00000
    249      12.6122      0.00000
    250      12.6485      0.00000
    251      12.7767      0.00000
    252      12.8042      0.00000
    253      12.8465      0.00000
    254      12.8829      0.00000
    255      13.0027      0.00000
    256      13.0239      0.00000
    257      13.1038      0.00000
    258      13.1477      0.00000
    259      13.2246      0.00000
    260      13.2769      0.00000
    261      13.2931      0.00000
    262      13.3666      0.00000
    263      13.4040      0.00000
    264      13.4416      0.00000
    265      13.5528      0.00000
    266      13.5694      0.00000
    267      13.6053      0.00000
    268      13.6409      0.00000
    269      13.6772      0.00000
    270      13.7914      0.00000
    271      13.8740      0.00000
    272      13.8885      0.00000
    273      13.9817      0.00000
    274      14.0004      0.00000
    275      14.0765      0.00000
    276      14.1298      0.00000
    277      14.1829      0.00000
    278      14.2387      0.00000
    279      14.2999      0.00000
    280      14.3472      0.00000
    281      14.3718      0.00000
    282      14.4054      0.00000
    283      14.4616      0.00000
    284      14.5149      0.00000
    285      14.6022      0.00000
    286      14.6613      0.00000
    287      14.7242      0.00000
    288      14.7924      0.00000
    289      14.8113      0.00000
    290      14.8778      0.00000
    291      14.9474      0.00000
    292      15.0070      0.00000
    293      15.0192      0.00000
    294      15.0619      0.00000
    295      15.1475      0.00000
    296      15.2094      0.00000
    297      15.3350      0.00000
    298      15.3763      0.00000
    299      15.4015      0.00000
    300      15.4609      0.00000
    301      15.4891      0.00000
    302      15.5184      0.00000
    303      15.5717      0.00000
    304      15.7056      0.00000
    305      15.7394      0.00000
    306      15.7647      0.00000
    307      15.8173      0.00000
    308      15.8898      0.00000
    309      15.9425      0.00000
    310      16.0305      0.00000
    311      16.1071      0.00000
    312      16.1214      0.00000
    313      16.1737      0.00000
    314      16.2858      0.00000
    315      16.3512      0.00000
    316      16.3656      0.00000
    317      16.4111      0.00000
    318      16.4919      0.00000
    319      16.5576      0.00000
    320      16.6058      0.00000
    321      16.6771      0.00000
    322      16.7074      0.00000
    323      16.7500      0.00000
    324      16.8267      0.00000
    325      16.9384      0.00000
    326      16.9624      0.00000
    327      17.0237      0.00000
    328      17.0322      0.00000
    329      17.1189      0.00000
    330      17.1637      0.00000
    331      17.2298      0.00000
    332      17.2489      0.00000
    333      17.2866      0.00000
    334      17.3259      0.00000
    335      17.3815      0.00000
    336      17.4390      0.00000
    337      17.5097      0.00000
    338      17.5336      0.00000
    339      17.6074      0.00000
    340      17.6661      0.00000
    341      17.6953      0.00000
    342      17.7078      0.00000
    343      17.7831      0.00000
    344      17.8050      0.00000
    345      17.8938      0.00000
    346      17.9212      0.00000
    347      17.9668      0.00000
    348      18.0300      0.00000
    349      18.0689      0.00000
    350      18.1692      0.00000
    351      18.1796      0.00000
    352      18.2196      0.00000
    353      18.3167      0.00000
    354      18.3334      0.00000
    355      18.3895      0.00000
    356      18.4125      0.00000
    357      18.4512      0.00000
    358      18.5360      0.00000
    359      18.5538      0.00000
    360      18.5967      0.00000
    361      18.6587      0.00000
    362      18.7404      0.00000
    363      18.8148      0.00000
    364      18.8607      0.00000
    365      18.9438      0.00000
    366      18.9696      0.00000
    367      19.0008      0.00000
    368      19.0748      0.00000
    369      19.1474      0.00000
    370      19.1844      0.00000
    371      19.2416      0.00000
    372      19.2825      0.00000
    373      19.3082      0.00000
    374      19.3769      0.00000
    375      19.4022      0.00000
    376      19.4393      0.00000
    377      19.5248      0.00000
    378      19.5610      0.00000
    379      19.6094      0.00000
    380      19.6814      0.00000
    381      19.7314      0.00000
    382      19.7379      0.00000
    383      19.7706      0.00000
    384      19.8419      0.00000
    385      19.9362      0.00000
    386      19.9443      0.00000
    387      20.0077      0.00000
    388      20.0499      0.00000
    389      20.0827      0.00000
    390      20.2163      0.00000
    391      20.2771      0.00000
    392      20.3248      0.00000
    393      20.3595      0.00000
    394      20.4368      0.00000
    395      20.4568      0.00000
    396      20.4761      0.00000
    397      20.5153      0.00000
    398      20.6284      0.00000
    399      20.6546      0.00000
    400      20.7186      0.00000
    401      20.7349      0.00000
    402      20.7703      0.00000
    403      20.8253      0.00000
    404      20.9195      0.00000
    405      21.0155      0.00000
    406      21.0678      0.00000
    407      21.0894      0.00000
    408      21.1711      0.00000
    409      21.2042      0.00000
    410      21.2471      0.00000
    411      21.2974      0.00000
    412      21.3523      0.00000
    413      21.4065      0.00000
    414      21.4490      0.00000
    415      21.4824      0.00000
    416      21.5324      0.00000
    417      21.5689      0.00000
    418      21.5968      0.00000
    419      21.6583      0.00000
    420      21.7393      0.00000
    421      21.7604      0.00000
    422      21.8280      0.00000
    423      21.8816      0.00000
    424      21.9490      0.00000
    425      21.9795      0.00000
    426      22.0134      0.00000
    427      22.0655      0.00000
    428      22.0955      0.00000
    429      22.1559      0.00000
    430      22.2141      0.00000
    431      22.2910      0.00000
    432      22.3179      0.00000
    433      22.3491      0.00000
    434      22.4610      0.00000
    435      22.5185      0.00000
    436      22.5691      0.00000
    437      22.6313      0.00000
    438      22.6941      0.00000
    439      22.7548      0.00000
    440      22.7628      0.00000
    441      22.7941      0.00000
    442      22.9024      0.00000
    443      22.9428      0.00000
    444      22.9940      0.00000
    445      23.0502      0.00000
    446      23.0904      0.00000
    447      23.1441      0.00000
    448      23.1885      0.00000
    449      23.2140      0.00000
    450      23.2424      0.00000
    451      23.3306      0.00000
    452      23.3789      0.00000
    453      23.3976      0.00000
    454      23.4394      0.00000
    455      23.5044      0.00000
    456      23.5892      0.00000
    457      23.6320      0.00000
    458      23.7110      0.00000
    459      23.8266      0.00000
    460      23.8794      0.00000
    461      23.9005      0.00000
    462      23.9580      0.00000
    463      23.9863      0.00000
    464      24.0396      0.00000
    465      24.0792      0.00000
    466      24.0894      0.00000
    467      24.1332      0.00000
    468      24.2101      0.00000
    469      24.2688      0.00000
    470      24.3160      0.00000
    471      24.3760      0.00000
    472      24.4861      0.00000
    473      24.5394      0.00000
    474      24.5747      0.00000
    475      24.6095      0.00000
    476      24.6918      0.00000
    477      24.8224      0.00000
    478      24.8564      0.00000
    479      24.8842      0.00000
    480      24.9287      0.00000
    481      24.9983      0.00000
    482      25.0920      0.00000
    483      25.1240      0.00000
    484      25.2197      0.00000
    485      25.2757      0.00000
    486      25.3583      0.00000
    487      25.4290      0.00000
    488      25.5463      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
  6.259   9.517   0.002  -0.004   0.009   0.003  -0.005   0.013
  9.517  14.465   0.002  -0.005   0.013   0.005  -0.008   0.020
  0.002   0.002  -2.101   0.000  -0.000  -3.551  -0.000  -0.000
 -0.004  -0.005   0.000  -2.102  -0.001  -0.000  -3.551  -0.001
  0.009   0.013  -0.000  -0.001  -2.099  -0.000  -0.001  -3.546
  0.003   0.005  -3.551  -0.000  -0.000  -5.802  -0.001   0.000
 -0.005  -0.008  -0.000  -3.551  -0.001  -0.001  -5.801  -0.002
  0.013   0.020  -0.000  -0.001  -3.546   0.000  -0.002  -5.792
 total augmentation occupancy for first ion, spin component:           1
  3.025  -0.716  -0.451  -0.095   0.714   0.134   0.038  -0.288
 -0.716   0.198   0.094   0.042  -0.322  -0.032  -0.016   0.109
 -0.451   0.094   3.001   0.218  -0.266  -0.773  -0.065   0.060
 -0.095   0.042   0.218   2.233  -0.165  -0.066  -0.582   0.048
  0.714  -0.322  -0.266  -0.165   2.566   0.062   0.049  -0.647
  0.134  -0.032  -0.773  -0.066   0.062   0.206   0.020  -0.016
  0.038  -0.016  -0.065  -0.582   0.049   0.020   0.157  -0.015
 -0.288   0.109   0.060   0.048  -0.647  -0.016  -0.015   0.174


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


    CHARGE:  cpu time    0.17: real time    0.17
    FORLOC:  cpu time    0.13: real time    0.13
    FORNL :  cpu time    1.77: real time    1.77
    FORCOR:  cpu time    0.30: real time    0.30
    FORHAR:  cpu time    0.16: real time    0.16
    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 :      850.00
      direct lattice vectors                 reciprocal lattice vectors
     5.527964178  3.191571606  8.029673056     0.090449211  0.052220876  0.041512691
    -5.527964178  3.191571606  8.029673056    -0.090449211  0.052220876  0.041512691
     0.000000000 -6.383143213  8.029673056     0.000000000 -0.104441753  0.041512691

  length of vectors
    10.257688173 10.257688173 10.257688173     0.112389427  0.112389427  0.112389427


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.758E+02 -.704E+01 -.241E+02   -.791E+02 0.672E+01 0.258E+02   0.245E+01 0.395E+01 0.141E+00   0.143E-04 -.133E-02 -.407E-04
   -.455E+02 0.302E+02 -.140E+02   0.475E+02 -.336E+02 0.143E+02   -.634E+00 0.309E+01 -.188E+01   0.336E-03 -.289E-03 -.290E-03
   -.292E+02 -.366E+02 -.375E+02   0.315E+02 0.393E+02 0.379E+02   -.256E+00 -.293E+01 0.587E+00   0.473E-03 -.595E-05 -.780E-04
   -.664E+00 0.292E+01 0.349E+02   0.617E+00 -.414E+01 -.377E+02   0.345E+01 0.103E+01 0.391E+01   0.405E-04 -.463E-04 0.176E-02
   -.280E+02 -.460E+02 0.207E+02   0.276E+02 0.479E+02 -.218E+02   -.120E+01 -.193E+01 0.500E+00   0.690E-03 -.476E-03 -.212E-03
   -.314E+02 0.402E+02 0.126E+02   0.328E+02 -.436E+02 -.125E+02   0.255E+00 0.200E+01 -.584E+00   -.286E-03 0.117E-02 0.108E-02
   -.412E+02 0.217E+02 0.186E+02   0.439E+02 -.232E+02 -.211E+02   -.173E+01 0.135E+01 0.594E+01   0.265E-03 0.923E-04 0.949E-03
   -.121E+02 -.413E+02 0.279E+00   0.993E+01 0.455E+02 -.122E+01   0.351E+01 -.451E+01 0.141E+01   -.314E-03 -.729E-03 0.852E-03
   -.581E+01 0.188E+02 0.196E+02   0.673E+01 -.203E+02 -.202E+02   -.534E+00 0.292E+01 0.372E+00   0.811E-03 -.187E-03 0.161E-03
   -.589E+02 0.131E+02 -.868E+01   0.611E+02 -.137E+02 0.884E+01   -.521E+00 -.953E+00 -.208E+01   0.499E-03 -.486E-03 0.105E-02
   0.125E+02 0.500E+02 -.290E+02   -.152E+02 -.538E+02 0.307E+02   0.518E+01 0.291E+01 0.363E+00   0.664E-03 -.564E-03 -.733E-03
   0.129E+02 -.424E+02 -.276E+02   -.154E+02 0.461E+02 0.277E+02   0.384E+01 -.422E+01 0.554E+00   0.939E-03 0.376E-03 -.166E-02
   0.300E+02 -.215E+02 0.106E+02   -.314E+02 0.235E+02 -.123E+02   0.130E+01 -.229E+01 0.253E+01   0.136E-02 -.324E-02 -.499E-03
   0.226E+02 0.176E+02 0.714E+01   -.229E+02 -.204E+02 -.967E+01   -.778E+00 0.131E+01 0.333E+00   0.847E-03 -.197E-04 0.372E-03
   -.430E+02 0.104E+02 0.131E+02   0.451E+02 -.966E+01 -.148E+02   -.183E+01 0.222E+01 0.248E+00   -.420E-03 0.845E-03 -.281E-03
   0.320E+01 0.386E+02 0.634E+00   -.475E+01 -.430E+02 0.542E+00   0.228E+01 0.518E+01 -.271E+01   -.713E-03 -.597E-03 0.348E-03
   0.515E+02 -.153E+02 -.220E+02   -.526E+02 0.145E+02 0.222E+02   0.291E+01 0.214E+01 -.530E+00   0.553E-04 -.153E-02 0.913E-03
   -.486E+02 -.167E+02 -.694E+00   0.519E+02 0.167E+02 0.198E+01   -.411E+01 -.161E+00 -.115E+00   -.742E-03 0.459E-03 0.131E-02
   -.721E+01 0.691E+02 -.520E+01   0.838E+01 -.748E+02 0.731E+01   0.194E+01 0.792E+00 -.350E+01   -.259E-03 -.161E-02 -.581E-03
   0.393E+01 -.143E+02 0.400E+01   -.329E+01 0.168E+02 -.229E+01   -.299E+01 -.386E+01 -.167E+01   -.359E-03 -.639E-03 0.239E-02
   0.616E+01 -.233E+02 -.359E+01   -.675E+01 0.248E+02 0.592E+01   0.163E+01 -.328E+01 -.316E+01   0.169E-02 0.106E-03 -.281E-03
   -.707E+01 -.223E+02 -.586E+01   0.812E+01 0.235E+02 0.468E+01   -.270E+01 -.193E+01 0.125E+01   -.840E-03 -.175E-02 0.126E-02
   -.160E+02 0.404E+02 -.900E+01   0.158E+02 -.439E+02 0.767E+01   -.212E+01 0.349E+01 0.189E+01   -.185E-02 -.137E-02 0.901E-03
   0.628E+01 0.568E+01 0.596E+01   -.791E+01 -.483E+01 -.805E+01   0.260E+01 -.116E+01 0.288E+01   0.291E-02 0.148E-02 -.188E-03
   0.156E+01 -.578E+02 -.549E+02   0.458E-01 0.638E+02 0.585E+02   -.153E+01 -.376E+01 -.378E+01   0.179E-03 0.452E-03 -.922E-03
   0.624E+02 0.257E+02 -.546E+02   -.685E+02 -.290E+02 0.579E+02   0.338E+01 0.811E-03 -.444E+01   -.276E-02 0.679E-03 0.249E-03
   -.964E+01 0.269E+02 -.214E+02   0.118E+02 -.318E+02 0.236E+02   -.412E+01 0.703E+01 -.262E+01   0.105E-02 -.317E-02 -.941E-03
   0.114E+02 0.389E+02 0.287E+02   -.135E+02 -.404E+02 -.294E+02   0.206E+00 -.120E+01 0.316E+01   -.703E-03 0.188E-03 0.658E-03
   0.511E+02 -.114E+02 0.526E+02   -.549E+02 0.125E+02 -.559E+02   0.541E+01 -.121E+01 0.401E+01   -.152E-02 -.266E-04 0.793E-03
   -.155E+02 -.242E+02 0.314E+02   0.175E+02 0.267E+02 -.335E+02   -.352E+01 -.376E+01 0.429E+01   -.166E-03 -.279E-03 0.730E-03
   0.454E+02 0.507E+02 0.439E+02   -.488E+02 -.557E+02 -.462E+02   0.613E+00 0.282E+01 0.284E+01   -.266E-02 -.202E-02 0.320E-02
   -.236E+02 -.359E+02 0.188E+02   0.237E+02 0.402E+02 -.194E+02   -.308E+01 -.337E+01 0.115E+01   -.860E-03 0.260E-04 0.309E-03
   0.363E+02 -.284E+02 0.461E+02   -.389E+02 0.321E+02 -.484E+02   0.208E+01 -.195E+01 0.209E+01   0.557E-03 0.458E-03 -.832E-03
   0.246E+02 -.459E+02 -.457E+02   -.258E+02 0.525E+02 0.488E+02   0.306E+01 -.272E+01 -.428E+01   -.101E-02 0.162E-02 0.101E-02
   -.447E+02 0.500E+01 -.494E+02   0.508E+02 -.546E+01 0.524E+02   -.403E+01 0.327E+00 -.434E+01   0.109E-02 0.261E-02 0.139E-03
   0.374E+02 0.312E+02 -.266E+02   -.391E+02 -.341E+02 0.289E+02   0.260E+01 0.287E+01 -.504E+01   -.605E-03 -.427E-03 0.660E-03
   0.958E+01 -.344E+02 0.674E+01   -.825E+01 0.396E+02 -.790E+01   -.228E+01 -.397E+01 0.421E+01   -.395E-03 -.375E-03 0.693E-03
   0.411E+02 0.352E+02 0.981E+01   -.454E+02 -.383E+02 -.123E+02   0.386E+01 0.168E+01 0.136E+00   -.303E-02 0.170E-02 -.879E-03
   -.260E+02 0.257E+02 0.903E+02   0.277E+02 -.267E+02 -.926E+02   -.370E+00 -.318E+00 0.222E+01   0.106E-02 -.275E-03 -.346E-02
   0.134E+02 0.342E+02 -.937E+00   -.115E+02 -.388E+02 0.343E+01   -.214E+01 0.669E+01 -.319E+01   -.115E-02 -.786E-03 -.118E-02
   0.577E+02 -.192E+02 -.261E+02   -.632E+02 0.193E+02 0.284E+02   0.170E+01 0.883E+00 -.171E+01   -.646E-03 -.483E-03 -.942E-03
   -.474E+02 -.282E+02 -.833E+01   0.509E+02 0.317E+02 0.947E+01   -.366E+01 -.610E+00 -.140E+01   -.134E-02 0.904E-03 -.109E-02
   0.649E+01 0.402E+02 -.495E+01   -.867E+01 -.442E+02 0.674E+01   0.231E+01 0.538E+01 -.125E+01   -.168E-02 -.488E-03 -.158E-02
   -.262E+02 -.341E+02 -.296E+02   0.283E+02 0.361E+02 0.302E+02   -.288E+01 -.776E+00 -.169E+01   -.400E-03 0.967E-03 -.124E-02
   0.406E+02 -.111E+02 -.847E+01   -.431E+02 0.158E+02 0.969E+01   0.220E+01 -.478E+01 -.108E+01   0.286E-02 -.207E-03 0.619E-04
   0.254E+01 -.464E+02 0.280E+02   -.294E+01 0.523E+02 -.315E+02   0.194E+01 -.433E+01 0.182E+01   0.412E-04 0.195E-02 -.135E-02
   -.485E+02 0.209E+02 0.282E+02   0.542E+02 -.213E+02 -.305E+02   -.280E+01 -.760E+00 0.431E+00   0.400E-03 0.146E-02 -.111E-02
   0.269E+02 -.428E+01 0.111E+02   -.286E+02 0.267E+00 -.113E+02   0.401E+01 0.504E+01 0.322E+01   -.761E-03 0.995E-04 -.258E-02
   -.606E+02 0.809E+01 0.423E+02   0.624E+02 -.825E+01 -.420E+02   0.204E+01 0.864E+00 -.101E+01   0.542E-03 0.223E-03 0.126E-02
   -.529E+01 -.363E+02 0.537E+02   0.473E+01 0.398E+02 -.570E+02   -.187E+01 -.212E+01 0.499E+00   0.589E-06 0.980E-03 0.770E-04
   0.397E+02 -.915E+00 0.281E+02   -.420E+02 0.151E+01 -.279E+02   0.333E+01 -.303E+00 0.229E+01   0.901E-03 -.692E-04 0.168E-02
   -.138E+02 -.141E+02 -.352E+02   0.166E+02 0.162E+02 0.357E+02   -.424E+01 -.276E+01 -.527E+01   -.996E-03 -.148E-02 0.205E-04
   -.794E+01 0.277E+02 -.694E+02   0.782E+01 -.295E+02 0.747E+02   -.755E+00 0.808E+00 -.110E+01   0.564E-04 0.705E-03 0.168E-02
   0.491E+01 -.352E+02 -.523E+02   -.725E+01 0.378E+02 0.556E+02   0.348E+01 -.302E+00 -.451E+01   0.284E-02 -.210E-02 0.484E-03
   -.678E+02 0.157E+02 -.554E+01   0.734E+02 -.154E+02 0.613E+01   0.636E+00 0.184E+01 -.204E+01   0.815E-03 -.788E-04 0.862E-03
   -.513E+01 -.379E+02 -.226E+02   0.544E+01 0.417E+02 0.248E+02   -.230E+01 -.515E+01 -.100E+01   0.957E-03 -.171E-02 -.615E-03
   0.286E+02 0.119E+02 0.216E+01   -.309E+02 -.128E+02 -.970E+00   0.578E+01 0.349E+01 -.256E+01   0.290E-02 -.247E-03 0.259E-03
   -.548E+02 -.771E+00 0.134E+02   0.599E+02 0.307E+01 -.129E+02   -.197E+01 -.338E+01 0.140E+01   0.507E-03 -.233E-03 0.201E-03
   0.821E+01 0.440E+02 0.147E+02   -.984E+01 -.489E+02 -.164E+02   0.179E+00 0.354E+01 -.779E+00   -.206E-03 0.166E-03 0.891E-03
   0.181E+02 -.297E+02 0.513E+00   -.209E+02 0.312E+02 -.455E+00   0.258E+01 -.164E+01 -.367E+00   0.276E-02 -.739E-03 -.134E-03
   -.103E+02 -.390E+02 -.587E+01   0.106E+02 0.396E+02 0.814E+01   -.459E+01 0.383E+01 -.166E+01   -.137E-02 0.580E-03 -.532E-03
   -.828E+01 0.209E+02 -.976E+01   0.842E+01 -.226E+02 0.116E+02   -.215E+01 -.254E+00 -.288E+01   0.745E-03 0.325E-03 0.734E-03
   0.414E+01 -.100E+02 -.177E+02   -.568E+01 0.122E+02 0.198E+02   0.663E+00 -.304E+00 -.176E+00   -.209E-03 -.557E-03 -.414E-03
   0.138E+02 0.107E+02 0.182E+02   -.152E+02 -.119E+02 -.213E+02   0.835E+00 0.584E+00 0.330E+01   -.464E-03 -.101E-02 -.410E-04
   -.818E+01 -.132E+02 0.842E+01   0.849E+01 0.145E+02 -.104E+02   -.239E+01 -.340E+01 -.557E+00   -.785E-03 0.120E-02 -.198E-02
   -.155E+02 -.748E+01 -.185E+02   0.175E+02 0.565E+01 0.164E+02   -.313E+01 0.420E+01 0.646E+01   0.348E-03 -.107E-02 0.399E-03
   0.516E+02 -.250E+02 0.170E+02   -.575E+02 0.265E+02 -.184E+02   -.478E+00 -.189E+01 0.182E+01   -.401E-02 0.803E-03 -.906E-03
   -.248E+02 0.195E+02 0.353E+02   0.286E+02 -.251E+02 -.374E+02   -.457E+01 0.426E+01 0.298E+01   0.415E-03 -.222E-02 -.359E-02
   -.210E+02 -.115E+02 -.178E+02   0.240E+02 0.139E+02 0.175E+02   -.682E+01 -.443E+01 -.451E+00   -.433E-03 0.130E-02 0.929E-03
   0.409E+02 0.284E+02 -.159E+01   -.454E+02 -.315E+02 0.213E+01   0.430E+01 0.542E+00 -.103E+01   0.796E-04 -.163E-02 -.184E-02
   -.167E+02 -.778E+01 0.779E+01   0.162E+02 0.107E+02 -.730E+01   0.156E+01 -.791E+01 -.317E+01   0.103E-02 0.185E-03 0.581E-03
   -.236E+02 0.222E+02 0.250E+01   0.271E+02 -.250E+02 -.149E+01   -.273E+01 0.275E+01 -.424E+00   0.184E-04 0.295E-03 -.110E-02
   0.349E+01 -.274E+02 -.862E+01   -.419E+01 0.276E+02 0.645E+01   -.440E+00 -.192E+01 0.547E+01   0.238E-03 -.705E-03 0.980E-03
   0.404E+00 0.211E+02 0.450E+01   0.642E-01 -.221E+02 -.785E+01   -.803E+00 0.174E+01 0.625E+01   0.568E-04 0.144E-02 -.572E-03
   -.131E+02 -.149E+02 0.308E+02   0.140E+02 0.163E+02 -.361E+02   -.376E+01 -.150E+01 0.447E+01   -.142E-02 0.304E-03 -.295E-03
   0.498E+02 0.343E+02 -.250E+02   -.518E+02 -.356E+02 0.284E+02   -.905E+00 0.404E+01 -.225E+01   -.950E-03 -.835E-03 0.111E-03
   -.482E+01 -.406E+02 -.154E+01   0.550E+01 0.419E+02 0.428E+01   -.544E-01 -.332E+00 -.507E+01   0.184E-02 -.152E-02 -.149E-02
   -.312E+02 -.102E+02 -.173E+02   0.337E+02 0.978E+01 0.216E+02   0.754E+00 -.696E+00 -.434E+01   0.114E-02 0.250E-03 0.709E-03
   -.678E+01 0.618E+01 -.595E+02   0.815E+01 -.591E+01 0.641E+02   0.443E+00 0.999E+00 -.735E+01   -.295E-03 0.630E-03 0.393E-03
   -.698E+01 -.581E+01 -.615E+02   0.621E+01 0.795E+01 0.663E+02   -.890E+00 -.254E+01 -.553E+01   -.648E-03 0.797E-03 -.842E-03
   0.879E+01 0.118E+02 -.511E+02   -.948E+01 -.128E+02 0.558E+02   -.697E+00 0.130E+01 -.675E+01   -.347E-03 0.517E-04 -.187E-03
   -.146E+02 0.910E+01 0.694E+02   0.170E+02 -.949E+01 -.752E+02   -.266E+01 -.416E+01 0.481E+01   -.472E-03 -.164E-03 -.156E-02
   -.833E+01 0.385E+00 0.491E+02   0.804E+01 -.268E+01 -.540E+02   0.687E+00 0.385E+01 0.657E+01   0.144E-02 -.113E-02 -.821E-03
   0.624E+01 0.601E+00 0.674E+02   -.862E+01 0.166E+00 -.732E+02   0.274E+01 0.641E-01 0.636E+01   -.149E-02 0.180E-02 -.142E-02
   0.398E+01 0.155E+02 -.220E+01   -.430E+01 -.165E+02 0.147E+01   0.227E+01 -.819E+00 -.114E+01   -.218E-02 0.826E-03 -.208E-03
   0.117E+02 -.294E+02 0.937E+02   -.118E+02 0.318E+02 -.961E+02   -.272E+01 -.842E+00 0.255E+01   0.409E-03 0.217E-02 -.244E-02
   0.299E+02 0.305E+02 0.864E+02   -.328E+02 -.316E+02 -.893E+02   0.270E+01 -.110E+01 0.402E+01   -.491E-03 0.239E-04 -.582E-03
   -.415E+02 -.159E+02 -.723E+02   0.446E+02 0.171E+02 0.733E+02   -.226E+01 -.268E+01 -.155E+01   -.135E-02 0.107E-02 -.168E-02
   0.540E+01 0.355E+02 -.623E+02   -.642E+01 -.387E+02 0.661E+02   -.139E+01 0.965E+00 -.157E+01   -.125E-02 0.716E-03 0.182E-03
   0.197E+02 -.262E+02 -.785E+02   -.205E+02 0.277E+02 0.821E+02   0.108E+01 -.267E+01 -.507E+00   0.117E-02 0.545E-03 0.146E-03
   -.338E+02 0.385E+02 -.231E+02   0.365E+02 -.399E+02 0.236E+02   -.383E+01 0.249E+01 0.198E+01   0.124E-02 0.239E-03 -.163E-02
   -.403E+01 -.781E+02 -.357E+02   0.426E+01 0.813E+02 0.364E+02   0.203E+01 -.373E+01 0.751E+00   0.306E-03 0.280E-02 0.875E-03
   0.610E+02 0.538E+02 -.262E+02   -.634E+02 -.558E+02 0.268E+02   0.107E+00 0.228E+00 0.105E+01   -.364E-03 0.121E-02 -.693E-03
   -.599E+02 -.226E+02 0.452E+02   0.625E+02 0.211E+02 -.475E+02   -.233E+01 -.295E+00 0.307E+01   -.186E-02 0.559E-03 0.468E-03
   -.773E+01 0.713E+02 0.479E+02   0.108E+02 -.724E+02 -.499E+02   -.215E+01 0.186E+01 0.431E+01   0.398E-03 -.712E-03 0.127E-02
   0.624E+02 -.456E+02 0.507E+02   -.649E+02 0.473E+02 -.535E+02   0.249E+01 -.965E-01 -.171E+01   0.104E-03 -.571E-03 -.472E-03
   0.366E+01 -.370E+02 0.716E+02   -.135E+01 0.394E+02 -.735E+02   -.244E+00 -.249E+01 0.327E+01   0.614E-03 -.605E-04 0.131E-02
   0.370E+02 0.510E+01 0.784E+02   -.391E+02 -.585E+01 -.813E+02   0.295E+01 0.375E+01 0.135E+01   -.243E-03 0.172E-02 0.172E-02
   0.267E+02 0.404E+02 -.446E+02   -.294E+02 -.451E+02 0.461E+02   0.194E+01 0.516E+01 -.877E+00   -.163E-02 0.175E-03 0.525E-03
   0.200E+02 -.231E+01 -.954E+02   -.206E+02 0.597E+00 0.990E+02   0.550E+01 -.147E+01 -.152E+01   -.497E-03 0.173E-02 0.164E-02
   -.474E+01 -.220E+02 -.778E+02   0.734E+01 0.244E+02 0.801E+02   -.389E+01 -.215E+01 0.139E+01   -.349E-05 0.356E-02 0.149E-02
   -.182E+02 0.143E+01 0.300E+02   0.205E+02 -.817E+00 -.324E+02   -.121E+01 0.398E+01 -.644E+00   0.728E-03 0.233E-02 -.746E-03
   0.145E+02 -.116E+02 0.430E-01   -.156E+02 0.127E+02 0.805E+00   0.343E+00 0.254E+00 -.505E+01   -.522E-03 0.233E-02 0.219E-02
   0.320E+01 0.279E+02 -.123E+02   -.384E+01 -.332E+02 0.121E+02   -.171E+00 0.409E+01 -.906E+00   0.166E-02 -.225E-02 -.271E-02
   -.135E+02 -.530E+01 0.924E+01   0.162E+02 0.383E+01 -.796E+01   -.178E+01 0.141E+01 -.525E+00   0.165E-02 -.870E-03 -.509E-03
   -.191E+02 0.539E+01 0.283E+02   0.165E+02 -.355E+01 -.316E+02   0.376E+01 -.989E-01 0.545E+00   0.537E-03 0.976E-05 0.105E-02
   -.197E+02 0.150E+02 -.174E+02   0.245E+02 -.163E+02 0.226E+02   -.325E+01 0.174E+01 -.590E+01   0.158E-02 0.122E-02 0.274E-02
 -----------------------------------------------------------------------------------------------
   0.336E+01 -.557E+01 0.381E+01   -.238E-12 0.234E-12 -.135E-12   -.335E+01 0.557E+01 -.381E+01   -.108E-02 0.753E-02 -.327E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.99641      1.35037      4.06420        -0.847548      3.620256      1.798985
      3.45278      3.19496     12.42379         1.377495     -0.220046     -1.638881
      0.75299     -1.61422      4.26417         2.017764     -0.249684      1.052169
      0.74688     -1.55712     19.54833         3.407134     -0.190793      1.096444
     -1.81785     -0.07771     19.77834        -1.568328     -0.025053     -0.585496
      0.67738      1.68739     19.98616         1.631319     -1.431461     -0.532485
     -0.89292     -1.77508     19.55573         0.908587     -0.227372      3.445443
      1.54576      0.09823     19.62834         1.377912     -0.310576      0.460932
      4.40899     -1.59254     11.89085         0.379113      1.473518     -0.182179
     -1.12443      1.64989      4.40805         1.651530     -1.467572     -1.915670
      1.68036     -0.11656      3.98582         2.381142     -0.926396      2.067825
      4.31132      1.60599     12.23197         1.310466     -0.563096      0.676900
      2.12275     -3.69922     11.02125        -0.097479     -0.302635      0.836004
      2.09911      3.51118     11.27408        -1.074052     -1.475385     -2.191691
     -4.13966     -0.08117     11.20563         0.316909      2.989580     -1.377316
      1.90013      3.29956     13.04677         0.736167      0.794893     -1.533685
      2.03725     -3.68649     12.82466         1.844782      1.327905     -0.350948
     -3.98085     -0.10828     12.90031        -0.878218     -0.146913      1.170348
     -1.90968      3.56360     12.97466         3.118573     -4.971031     -1.387735
     -1.75010     -3.28246     12.89222        -2.351774     -1.332690      0.040728
      3.95316      0.00849     13.02334         1.046275     -1.736786     -0.822835
     -1.84620     -3.53841     11.17495        -1.657699     -0.805777      0.069418
     -1.95495      3.34417     11.08426        -2.315205      0.002726      0.556531
      3.92146      0.25071     11.11442         0.979344     -0.314746      0.795602
      1.55061      2.07418     10.20512         0.072701      2.252869     -0.147209
     -2.69458      0.52683     10.19907        -2.797939     -3.268274     -1.171370
      1.36316     -2.59759     10.06537        -1.933734      2.152084     -0.429388
      1.76018     -1.99796     13.85437        -1.890658     -2.745135      2.472075
     -2.67118     -0.45613     13.99986         1.612508     -0.024095      0.767068
      0.92810      2.40912     13.93031        -1.507162     -1.266422      2.250114
     -1.57135     -2.07916     13.99374        -2.871303     -2.166360      0.594072
      2.78942     -0.44985     14.11120        -2.960161      0.945954      0.522833
     -0.95202      2.36939     14.05986        -0.464588      1.768335     -0.218090
     -1.88935      1.97946     10.12119         1.863378      3.928425     -1.149961
      2.42361      0.43817     10.30682         2.033729     -0.131477     -1.374261
     -1.10105     -2.44576     10.16598         0.889345     -0.083346     -2.759609
      1.31169      2.35823      8.19471        -0.949279      1.196372      3.048635
     -2.78604     -0.15035      8.53286        -0.475122     -1.383707     -2.372533
      0.92287     -0.43441      7.81245         1.269326     -1.243878     -0.110222
      1.22794     -2.55174     15.65073        -0.174074      2.059694     -0.702052
     -2.39173      0.05160     15.81879        -3.783924      1.012023      0.559668
      1.53590      2.02588     15.77686        -0.183427      2.923222     -0.264164
     -1.14527     -2.55590     15.64498         0.126599      1.340656      0.542927
      2.91173     -0.27612     15.90940        -0.728582      1.238922     -1.144787
     -1.48031      2.37665     15.81742        -0.246716     -0.137509      0.134515
     -1.26546      2.31709      8.33626         1.541542      1.635008     -1.594746
      2.58566     -0.00623      8.50816         2.834995     -1.096069     -1.896488
     -1.41821     -2.41226      8.12788         2.248909      1.022480      3.010451
      0.54354      5.67635     14.73946         3.813170      0.706544     -0.795481
     -5.48233     -2.23288     14.88687        -2.426732      1.403829     -2.840128
      4.44874     -3.68250     14.54228         1.042977      0.295781      2.542589
      0.92054      0.46537      1.65350        -1.477517     -0.674064     -4.765193
     -0.04369     -0.97615      1.34142        -0.870589     -1.012793      4.251397
      4.59957      3.59340      9.48828         1.147176      2.358592     -1.196759
     -4.34087      2.13617      8.44099         6.163196      2.132752     -1.460507
      0.22277     -4.66950      8.42218        -1.988687     -1.404281      1.213593
      3.98102      2.31997      8.51358         3.505307      2.617297     -1.366278
     -4.12334     -2.41232     15.63456         3.135452     -1.086997      1.913189
     -0.18219      4.77189     15.93707        -1.458684     -1.326061     -2.551240
      4.12633     -2.39002     15.82643        -0.228359     -0.167238     -0.309137
      1.66930      4.91179     13.21487        -4.216516      4.369693      0.612516
     -5.28071     -0.97305     13.59838        -2.013306     -1.947877     -1.027830
     -1.74761      5.19948     13.08367        -0.874186      1.853208      1.943319
     -3.46180      4.20424     10.67809        -0.512867     -0.600546      0.199607
      0.00061     -1.91940      2.89280        -2.077825     -2.119816     -2.578659
      3.57571      4.10682     10.56050        -1.132411      2.378561      4.434664
     -2.56137      1.50654      8.63939        -6.427760     -0.386163      0.420741
      1.69952     -2.16214      8.21438        -0.766101     -1.397838      0.903955
      2.73170      1.70362      9.05114        -3.735768     -2.046216     -0.762842
     -2.63931     -1.55180     15.45621        -0.210066     -2.521737     -0.482040
     -0.02680      3.24961     15.66297         1.062121     -4.969176     -2.679208
      2.66687     -1.75051     15.34851         0.749395      0.014060      0.591434
      2.25575     -0.99727     18.33678        -1.137099     -1.732403      3.292460
     -0.10169      2.45424     18.40582        -0.334931      0.810893      2.896299
     -1.86556     -1.27109     18.41092        -2.807224     -0.089095     -0.819569
      2.32593      1.03082      5.53317        -2.947944      2.790225      1.129243
     -0.04553     -2.52945      5.72961         0.620545      0.907061     -2.327784
     -2.42147      1.29288      5.67539         3.285089     -1.123402     -0.129085
      1.63317     -1.14232     16.87976         1.809691      1.275217     -2.668246
      0.11177      1.92668     16.86057        -1.661436     -0.396543     -0.780723
     -1.38166     -1.07336     16.86497        -1.394760      0.321619     -2.016480
      1.86848      1.22795      7.24634        -0.221897     -4.547097     -0.976581
      0.06047     -1.99704      7.24490         0.406489      1.554873      1.627149
     -1.79165      0.91901      7.19794         0.360324      0.832437      0.583831
     -0.11274      0.12353      9.23155         1.952237     -1.886298     -1.875875
      0.16860      1.05724      7.74647        -2.855607      1.592107      0.155586
     -0.85938     -0.41422      7.66673        -0.214183     -2.180978      1.143082
      0.96342      0.51979     16.21285         0.833996     -1.443371     -0.499556
      0.20661     -1.09386     16.15244        -2.416661     -2.190299      2.171211
     -0.81068      0.54963     16.13472         0.283469     -1.247223      3.101404
      1.56243     -0.91876      9.43652        -1.100141      1.119344      2.546703
     -0.16792      1.77453      9.51719         2.264775     -0.587972      1.396795
     -1.39152     -0.76464      9.45942        -2.314496     -1.763011      1.679164
      1.48089      0.84984     14.42684         0.228223     -1.740497      0.790455
      0.07460     -1.91185     14.21034         0.916668      0.756754      2.348305
     -1.42076      0.72103     14.68078         0.047127      1.544237     -4.434280
     -0.11418      0.98541     13.41030         2.064455     -0.068354      1.388870
     -0.95084     -0.72475     13.50263         0.838516      3.008933     -1.481469
     -0.13004     -1.35121     10.84474        -0.763987      0.460641      0.663172
     -1.21838      0.66828     10.73247         4.930775     -3.176020      2.032320
      0.79555      0.61981     10.50386        -1.297617      0.322082      3.687402
      0.08628     -0.25553     14.85135         1.066088      4.598227     -3.058198
     -0.06093     -0.16219     12.16172        -0.777971      1.373055     -4.197869
      0.14293     -3.02212      8.81489        -0.810847     -1.169575     -1.080901
     -0.01613      5.15370     13.08387         0.966165     -0.061398      0.750642
      2.66120     -1.52291     12.65069         1.215972      1.740965     -2.666496
      1.37086     -1.06216     11.60906         1.554011      0.489456     -0.695011
 -----------------------------------------------------------------------------------
    total drift:                                0.009803      0.004739      0.003563


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -682.71010187 eV

  energy  without entropy=     -682.65889654  energy(sigma->0) =     -682.69303343
 
 d Force =-0.1717174E+00[-0.216E+01, 0.182E+01]  d Energy =-0.1711087E+00-0.609E-03
 d Force = 0.9273631E+01[ 0.287E+01, 0.157E+02]  d Ewald  = 0.9298654E+01-0.250E-01


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


    POTLOK:  cpu time    0.19: real time    0.19


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


scaling velocities: factor=    1.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -682.710102  see above
  kinetic energy EKIN   =        30.143615
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -652.566487 eV

  maximum distance moved by ions :      0.12E-01

    WAVPRE:  cpu time    0.51: real time    0.51
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.63: real time    0.63
 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.993
     LOOP+:  cpu time   32.73: real time   32.75


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


    POTLOK:  cpu time    0.14: real time    0.14
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.21: real time    6.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.57: real time    6.57

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.9980278E-01  (-0.3318185E+00)
 number of electron     321.0000009 magnetization 
 augmentation part       -1.4949104 magnetization 

 Broyden mixing:
  rms(total) = 0.82712E-01    rms(broyden)= 0.82011E-01
  rms(prec ) = 0.10140E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8207.09599280
  -Hartree energ DENC   =     -1463.14547770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.57112189
  PAW double counting   =     28904.61099493   -28821.36913065
  entropy T*S    EENTRO =        -0.04416043
  eigenvalues    EBANDS =      -422.22534472
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.61029989 eV

  energy without entropy =     -682.56613946  energy(sigma->0) =     -682.59557975


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




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.93: real time    0.93
  RMM-DIIS:  cpu time    3.31: real time    3.31
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.70: real time    4.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1137475E+00  (-0.1209911E+00)
 number of electron     321.0000009 magnetization 
 augmentation part       -1.5074632 magnetization 

 Broyden mixing:
  rms(total) = 0.46895E-01    rms(broyden)= 0.46725E-01
  rms(prec ) = 0.56124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  0.7721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8207.09599280
  -Hartree energ DENC   =     -1462.84566529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.55335023
  PAW double counting   =     28910.77564708   -28827.54061850
  entropy T*S    EENTRO =        -0.04515459
  eigenvalues    EBANDS =      -422.61330312
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.72404741 eV

  energy without entropy =     -682.67889281  energy(sigma->0) =     -682.70899587


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




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.16
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.93: real time    0.92
  RMM-DIIS:  cpu time    3.25: real time    3.25
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.64: real time    4.64

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.6021719E-03  (-0.7787379E-03)
 number of electron     321.0000010 magnetization 
 augmentation part       -1.5074548 magnetization 

 Broyden mixing:
  rms(total) = 0.30770E-01    rms(broyden)= 0.30756E-01
  rms(prec ) = 0.35613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4855
  1.1159  1.8551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8207.09599280
  -Hartree energ DENC   =     -1462.80611808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.55035745
  PAW double counting   =     28912.08317651   -28828.84646826
  entropy T*S    EENTRO =        -0.04440470
  eigenvalues    EBANDS =      -422.65168494
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.72344523 eV

  energy without entropy =     -682.67904053  energy(sigma->0) =     -682.70864367


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




----------------------------------------- Iteration   46(   4)  ---------------------------------------


    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    0.88
  RMM-DIIS:  cpu time    3.28: real time    3.28
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.63: real time    4.62

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.4595911E-03  (-0.1068335E-03)
 number of electron     321.0000009 magnetization 
 augmentation part       -1.5074919 magnetization 

 Broyden mixing:
  rms(total) = 0.82909E-02    rms(broyden)= 0.82880E-02
  rms(prec ) = 0.10161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3861
  2.1763  1.1225  0.8596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8207.09599280
  -Hartree energ DENC   =     -1462.76739722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.54877703
  PAW double counting   =     28911.95744998   -28828.71912360
  entropy T*S    EENTRO =        -0.04472202
  eigenvalues    EBANDS =      -422.68966660
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.72298564 eV

  energy without entropy =     -682.67826363  energy(sigma->0) =     -682.70807830


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




----------------------------------------- Iteration   46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.91: real time    0.91
  RMM-DIIS:  cpu time    2.48: real time    2.47
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.68: real time    3.68

 eigenvalue-minimisations  :   703
 total energy-change (2. order) : 0.1202070E-04  (-0.4043541E-05)
 number of electron     321.0000009 magnetization 
 augmentation part       -1.5074919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8207.09599280
  -Hartree energ DENC   =     -1462.76798783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.54867321
  PAW double counting   =     28911.91705148   -28828.67843861
  entropy T*S    EENTRO =        -0.04410834
  eigenvalues    EBANDS =      -422.68986032
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.72297362 eV

  energy without entropy =     -682.67886529  energy(sigma->0) =     -682.70827084


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -27.3360       2 -26.4994       3 -26.4331       4 -27.1989       5 -27.6013
       6 -26.6980       7 -27.5660       8 -27.3701       9 -27.4487      10 -26.9039
      11 -27.1796      12 -26.9736      13 -26.5511      14 -26.6425      15 -26.7872
      16 -26.4629      17 -28.0170      18 -26.4570      19 -26.7832      20 -27.0961
      21 -27.2185      22 -26.6039      23 -26.7591      24 -27.0119      25 -27.1973
      26 -27.4111      27 -27.9750      28 -27.3075      29 -27.4192      30 -26.7782
      31 -26.7369      32 -26.8144      33 -26.8694      34 -27.2666      35 -27.4880
      36 -27.0284      37 -27.4648      38 -27.7112      39 -28.8950      40 -27.6829
      41 -27.3150      42 -27.0666      43 -27.4957      44 -27.5736      45 -27.7264
      46 -27.5532      47 -27.5627      48 -28.1168      49 -27.3366      50 -26.4085
      51 -27.8187      52 -26.7257      53 -26.2519      54 -25.9562      55 -26.9203
      56 -26.6296      57 -26.3303      58 -26.7012      59 -25.9497      60 -26.4717
      61 -27.3514      62 -26.7519      63 -27.1699      64 -26.3230      65 -26.5239
      66 -26.3642      67 -26.9729      68 -28.1277      69 -26.8983      70 -26.5828
      71 -26.7596      72 -26.6252      73 -26.8605      74 -26.9205      75 -26.6507
      76 -26.9421      77 -26.2941      78 -26.4804      79 -26.7692      80 -26.6947
      81 -26.8590      82 -27.4931      83 -27.0716      84 -27.1875      85 -28.5335
      86 -28.9512      87 -28.9136      88 -28.3270      89 -27.8235      90 -28.0392
      91 -28.8174      92 -28.7294      93 -28.1740      94 -26.9915      95 -28.0948
      96 -27.8522      97 -28.4584      98 -28.3731      99 -29.0709     100 -28.8816
     101 -29.1741     102 -27.8760     103 -27.3923     104 -26.7354     105 -29.3264
     106 -28.1526     107 -28.5573
 
 
 
 E-fermi :   5.1829     XC(G=0): -11.0607     alpha+bet :-13.9717


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.3708      2.00000
      2     -11.7596      2.00000
      3     -10.2186      2.00000
      4     -10.1107      2.00000
      5      -9.7237      2.00000
      6      -9.6152      2.00000
      7      -9.5059      2.00000
      8      -9.3821      2.00000
      9      -9.2467      2.00000
     10      -8.6362      2.00000
     11      -8.4078      2.00000
     12      -8.3412      2.00000
     13      -7.8830      2.00000
     14      -7.6458      2.00000
     15      -7.4489      2.00000
     16      -7.3853      2.00000
     17      -7.2262      2.00000
     18      -7.0033      2.00000
     19      -6.9305      2.00000
     20      -6.6905      2.00000
     21      -6.6436      2.00000
     22      -6.4465      2.00000
     23      -6.4101      2.00000
     24      -6.1285      2.00000
     25      -6.0236      2.00000
     26      -5.9458      2.00000
     27      -5.7937      2.00000
     28      -5.6544      2.00000
     29      -5.6208      2.00000
     30      -5.4509      2.00000
     31      -5.3880      2.00000
     32      -5.1956      2.00000
     33      -5.0258      2.00000
     34      -4.9777      2.00000
     35      -4.8194      2.00000
     36      -4.7879      2.00000
     37      -4.6567      2.00000
     38      -4.5395      2.00000
     39      -4.4618      2.00000
     40      -4.3009      2.00000
     41      -4.2384      2.00000
     42      -4.0858      2.00000
     43      -3.9509      2.00000
     44      -3.7966      2.00000
     45      -3.7278      2.00000
     46      -3.5356      2.00000
     47      -3.4198      2.00000
     48      -3.4062      2.00000
     49      -3.1975      2.00000
     50      -3.1718      2.00000
     51      -3.1124      2.00000
     52      -2.9184      2.00000
     53      -2.8298      2.00000
     54      -2.7523      2.00000
     55      -2.6520      2.00000
     56      -2.5714      2.00000
     57      -2.4558      2.00000
     58      -2.4001      2.00000
     59      -2.3842      2.00000
     60      -2.2033      2.00000
     61      -2.0811      2.00000
     62      -2.0106      2.00000
     63      -1.8409      2.00000
     64      -1.8166      2.00000
     65      -1.7360      2.00000
     66      -1.6609      2.00000
     67      -1.5999      2.00000
     68      -1.4783      2.00000
     69      -1.3953      2.00000
     70      -1.3133      2.00000
     71      -1.1500      2.00000
     72      -1.1409      2.00000
     73      -0.9890      2.00000
     74      -0.9702      2.00000
     75      -0.9193      2.00000
     76      -0.7877      2.00000
     77      -0.6762      2.00000
     78      -0.6434      2.00000
     79      -0.5724      2.00000
     80      -0.5145      2.00000
     81      -0.4706      2.00000
     82      -0.4053      2.00000
     83      -0.2830      2.00000
     84      -0.2148      2.00000
     85      -0.0923      2.00000
     86       0.0120      2.00000
     87       0.0306      2.00000
     88       0.0545      2.00000
     89       0.1703      2.00000
     90       0.1968      2.00000
     91       0.2519      2.00000
     92       0.2797      2.00000
     93       0.3156      2.00000
     94       0.3916      2.00000
     95       0.4501      2.00000
     96       0.5071      2.00000
     97       0.5996      2.00000
     98       0.6241      2.00000
     99       0.7151      2.00000
    100       0.7686      2.00000
    101       0.8128      2.00000
    102       0.9190      2.00000
    103       0.9604      2.00000
    104       1.0219      2.00000
    105       1.0938      2.00000
    106       1.1047      2.00000
    107       1.1419      2.00000
    108       1.1845      2.00000
    109       1.2043      2.00000
    110       1.3003      2.00000
    111       1.3660      2.00000
    112       1.4402      2.00000
    113       1.5078      2.00000
    114       1.6088      2.00000
    115       1.6530      2.00000
    116       1.7151      2.00000
    117       1.8026      2.00000
    118       1.8177      2.00000
    119       1.9406      2.00000
    120       1.9906      2.00000
    121       2.0168      2.00000
    122       2.0803      2.00000
    123       2.1203      2.00000
    124       2.1955      2.00000
    125       2.2306      2.00000
    126       2.2713      2.00000
    127       2.3381      2.00000
    128       2.3935      2.00000
    129       2.4585      2.00000
    130       2.4814      2.00000
    131       2.5184      2.00000
    132       2.5587      2.00000
    133       2.6027      2.00000
    134       2.7051      2.00000
    135       2.7651      2.00000
    136       2.7658      2.00000
    137       2.8539      2.00000
    138       2.9604      2.00000
    139       3.0217      2.00000
    140       3.0975      2.00000
    141       3.1440      2.00000
    142       3.1936      2.00000
    143       3.2578      2.00000
    144       3.2943      2.00000
    145       3.3371      2.00000
    146       3.3847      2.00000
    147       3.4571      2.00000
    148       3.5724      2.00000
    149       3.6184      2.00000
    150       3.6697      2.00000
    151       3.7322      2.00000
    152       3.8339      2.00000
    153       3.8677      2.00000
    154       3.9771      2.00000
    155       4.1619      2.00000
    156       4.2025      2.00000
    157       4.3822      2.00000
    158       4.5507      2.00003
    159       4.6459      2.00046
    160       4.7631      2.00754
    161       5.1882      0.95323
    162       5.3277      0.03967
    163       5.6940     -0.00093
    164       6.0592     -0.00000
    165       6.2801     -0.00000
    166       6.2908     -0.00000
    167       6.4649     -0.00000
    168       6.5396     -0.00000
    169       6.5640     -0.00000
    170       6.6915     -0.00000
    171       6.7837     -0.00000
    172       6.8608     -0.00000
    173       6.9947     -0.00000
    174       7.1522     -0.00000
    175       7.2504     -0.00000
    176       7.3394     -0.00000
    177       7.4443     -0.00000
    178       7.5062     -0.00000
    179       7.6969     -0.00000
    180       7.7516     -0.00000
    181       7.8358     -0.00000
    182       7.9121     -0.00000
    183       7.9939     -0.00000
    184       8.1498     -0.00000
    185       8.2224     -0.00000
    186       8.3724     -0.00000
    187       8.4700     -0.00000
    188       8.6164     -0.00000
    189       8.6924     -0.00000
    190       8.7212     -0.00000
    191       8.8953     -0.00000
    192       9.0708     -0.00000
    193       9.1665     -0.00000
    194       9.1854     -0.00000
    195       9.2808     -0.00000
    196       9.3996     -0.00000
    197       9.4308     -0.00000
    198       9.5823     -0.00000
    199       9.6424     -0.00000
    200       9.7492     -0.00000
    201       9.7697     -0.00000
    202       9.9008     -0.00000
    203       9.9330     -0.00000
    204      10.0001     -0.00000
    205      10.0392     -0.00000
    206      10.1192     -0.00000
    207      10.1704     -0.00000
    208      10.2151     -0.00000
    209      10.3371     -0.00000
    210      10.4004      0.00000
    211      10.4373      0.00000
    212      10.5219      0.00000
    213      10.5414      0.00000
    214      10.6546      0.00000
    215      10.7114      0.00000
    216      10.8389      0.00000
    217      10.8457      0.00000
    218      10.9198      0.00000
    219      10.9660      0.00000
    220      11.0121      0.00000
    221      11.0866      0.00000
    222      11.1438      0.00000
    223      11.1579      0.00000
    224      11.2217      0.00000
    225      11.3412      0.00000
    226      11.4014      0.00000
    227      11.4506      0.00000
    228      11.4820      0.00000
    229      11.5277      0.00000
    230      11.6134      0.00000
    231      11.6232      0.00000
    232      11.6798      0.00000
    233      11.7332      0.00000
    234      11.7908      0.00000
    235      11.8384      0.00000
    236      11.8838      0.00000
    237      11.8897      0.00000
    238      11.9604      0.00000
    239      12.0324      0.00000
    240      12.1495      0.00000
    241      12.1837      0.00000
    242      12.2175      0.00000
    243      12.2856      0.00000
    244      12.3143      0.00000
    245      12.4234      0.00000
    246      12.5087      0.00000
    247      12.5344      0.00000
    248      12.5526      0.00000
    249      12.6669      0.00000
    250      12.7095      0.00000
    251      12.7353      0.00000
    252      12.7647      0.00000
    253      12.8335      0.00000
    254      12.9013      0.00000
    255      12.9672      0.00000
    256      12.9869      0.00000
    257      13.0689      0.00000
    258      13.1137      0.00000
    259      13.2112      0.00000
    260      13.2544      0.00000
    261      13.2803      0.00000
    262      13.2935      0.00000
    263      13.4295      0.00000
    264      13.4693      0.00000
    265      13.4905      0.00000
    266      13.5438      0.00000
    267      13.6000      0.00000
    268      13.6322      0.00000
    269      13.6848      0.00000
    270      13.7979      0.00000
    271      13.8845      0.00000
    272      13.9202      0.00000
    273      13.9514      0.00000
    274      14.0370      0.00000
    275      14.0866      0.00000
    276      14.1348      0.00000
    277      14.1974      0.00000
    278      14.2171      0.00000
    279      14.2817      0.00000
    280      14.3347      0.00000
    281      14.3934      0.00000
    282      14.4477      0.00000
    283      14.5341      0.00000
    284      14.5805      0.00000
    285      14.5893      0.00000
    286      14.6591      0.00000
    287      14.7266      0.00000
    288      14.7961      0.00000
    289      14.8673      0.00000
    290      14.8756      0.00000
    291      14.9216      0.00000
    292      14.9576      0.00000
    293      14.9754      0.00000
    294      15.0468      0.00000
    295      15.1654      0.00000
    296      15.2498      0.00000
    297      15.2826      0.00000
    298      15.3172      0.00000
    299      15.3737      0.00000
    300      15.4728      0.00000
    301      15.4846      0.00000
    302      15.5436      0.00000
    303      15.5949      0.00000
    304      15.6733      0.00000
    305      15.7334      0.00000
    306      15.7457      0.00000
    307      15.8251      0.00000
    308      15.9252      0.00000
    309      15.9367      0.00000
    310      16.0257      0.00000
    311      16.0889      0.00000
    312      16.1268      0.00000
    313      16.2384      0.00000
    314      16.2598      0.00000
    315      16.3125      0.00000
    316      16.3455      0.00000
    317      16.3849      0.00000
    318      16.4718      0.00000
    319      16.5668      0.00000
    320      16.6073      0.00000
    321      16.7038      0.00000
    322      16.7383      0.00000
    323      16.7631      0.00000
    324      16.8078      0.00000
    325      16.9402      0.00000
    326      16.9935      0.00000
    327      17.0568      0.00000
    328      17.0826      0.00000
    329      17.1270      0.00000
    330      17.1502      0.00000
    331      17.2413      0.00000
    332      17.2692      0.00000
    333      17.2852      0.00000
    334      17.3732      0.00000
    335      17.4048      0.00000
    336      17.4525      0.00000
    337      17.5109      0.00000
    338      17.5876      0.00000
    339      17.5991      0.00000
    340      17.6343      0.00000
    341      17.7168      0.00000
    342      17.7400      0.00000
    343      17.7617      0.00000
    344      17.8290      0.00000
    345      17.9158      0.00000
    346      17.9247      0.00000
    347      17.9624      0.00000
    348      18.0021      0.00000
    349      18.0226      0.00000
    350      18.1475      0.00000
    351      18.1543      0.00000
    352      18.2109      0.00000
    353      18.2509      0.00000
    354      18.3418      0.00000
    355      18.3820      0.00000
    356      18.4295      0.00000
    357      18.4449      0.00000
    358      18.5316      0.00000
    359      18.5827      0.00000
    360      18.6503      0.00000
    361      18.6847      0.00000
    362      18.7124      0.00000
    363      18.7612      0.00000
    364      18.8361      0.00000
    365      18.8612      0.00000
    366      18.9568      0.00000
    367      18.9995      0.00000
    368      19.0152      0.00000
    369      19.0932      0.00000
    370      19.1651      0.00000
    371      19.2388      0.00000
    372      19.2575      0.00000
    373      19.3197      0.00000
    374      19.3499      0.00000
    375      19.3661      0.00000
    376      19.4610      0.00000
    377      19.5020      0.00000
    378      19.5678      0.00000
    379      19.6112      0.00000
    380      19.6508      0.00000
    381      19.6842      0.00000
    382      19.7276      0.00000
    383      19.7569      0.00000
    384      19.8404      0.00000
    385      19.9085      0.00000
    386      19.9359      0.00000
    387      19.9641      0.00000
    388      20.0509      0.00000
    389      20.0994      0.00000
    390      20.1386      0.00000
    391      20.2103      0.00000
    392      20.3152      0.00000
    393      20.3442      0.00000
    394      20.3709      0.00000
    395      20.3981      0.00000
    396      20.4536      0.00000
    397      20.5254      0.00000
    398      20.5738      0.00000
    399      20.6360      0.00000
    400      20.7215      0.00000
    401      20.7296      0.00000
    402      20.7697      0.00000
    403      20.8822      0.00000
    404      20.8939      0.00000
    405      20.9894      0.00000
    406      21.0189      0.00000
    407      21.0782      0.00000
    408      21.1312      0.00000
    409      21.1750      0.00000
    410      21.2392      0.00000
    411      21.3324      0.00000
    412      21.3459      0.00000
    413      21.4454      0.00000
    414      21.4624      0.00000
    415      21.5050      0.00000
    416      21.5194      0.00000
    417      21.5817      0.00000
    418      21.6264      0.00000
    419      21.6666      0.00000
    420      21.7173      0.00000
    421      21.7453      0.00000
    422      21.8142      0.00000
    423      21.8856      0.00000
    424      21.8985      0.00000
    425      21.9761      0.00000
    426      22.0190      0.00000
    427      22.0570      0.00000
    428      22.0801      0.00000
    429      22.1367      0.00000
    430      22.2066      0.00000
    431      22.3037      0.00000
    432      22.3105      0.00000
    433      22.3411      0.00000
    434      22.3917      0.00000
    435      22.4641      0.00000
    436      22.5666      0.00000
    437      22.6045      0.00000
    438      22.7032      0.00000
    439      22.7731      0.00000
    440      22.8041      0.00000
    441      22.8898      0.00000
    442      22.9453      0.00000
    443      22.9869      0.00000
    444      23.0477      0.00000
    445      23.0642      0.00000
    446      23.0977      0.00000
    447      23.1816      0.00000
    448      23.2071      0.00000
    449      23.2423      0.00000
    450      23.2944      0.00000
    451      23.3041      0.00000
    452      23.3425      0.00000
    453      23.4240      0.00000
    454      23.4542      0.00000
    455      23.4867      0.00000
    456      23.5359      0.00000
    457      23.6551      0.00000
    458      23.7527      0.00000
    459      23.8315      0.00000
    460      23.8556      0.00000
    461      23.9128      0.00000
    462      23.9448      0.00000
    463      23.9869      0.00000
    464      24.0237      0.00000
    465      24.1127      0.00000
    466      24.1278      0.00000
    467      24.1597      0.00000
    468      24.2277      0.00000
    469      24.2960      0.00000
    470      24.3858      0.00000
    471      24.3964      0.00000
    472      24.4630      0.00000
    473      24.5717      0.00000
    474      24.6511      0.00000
    475      24.6636      0.00000
    476      24.7465      0.00000
    477      24.8126      0.00000
    478      24.8768      0.00000
    479      24.9036      0.00000
    480      24.9595      0.00000
    481      24.9895      0.00000
    482      25.0869      0.00000
    483      25.2167      0.00000
    484      25.2279      0.00000
    485      25.2495      0.00000
    486      25.3122      0.00000
    487      25.4641      0.00000
    488      25.5527      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
  6.260   9.519   0.002  -0.004   0.009   0.004  -0.006   0.013
  9.519  14.469   0.003  -0.006   0.013   0.006  -0.009   0.020
  0.002   0.003  -2.102   0.000  -0.000  -3.554  -0.000  -0.000
 -0.004  -0.006   0.000  -2.103  -0.001  -0.000  -3.554  -0.001
  0.009   0.013  -0.000  -0.001  -2.100  -0.000  -0.001  -3.549
  0.004   0.006  -3.554  -0.000  -0.000  -5.807  -0.001   0.000
 -0.006  -0.009  -0.000  -3.554  -0.001  -0.001  -5.807  -0.001
  0.013   0.020  -0.000  -0.001  -3.549   0.000  -0.001  -5.797
 total augmentation occupancy for first ion, spin component:           1
  2.990  -0.698  -0.496  -0.122   0.661   0.147   0.048  -0.269
 -0.698   0.191   0.104   0.052  -0.303  -0.035  -0.020   0.102
 -0.496   0.104   2.903   0.177  -0.322  -0.742  -0.054   0.073
 -0.122   0.052   0.177   2.178  -0.207  -0.055  -0.565   0.061
  0.661  -0.303  -0.322  -0.207   2.563   0.075   0.062  -0.644
  0.147  -0.035  -0.742  -0.055   0.075   0.196   0.017  -0.019
  0.048  -0.020  -0.054  -0.565   0.062   0.017   0.152  -0.019
 -0.269   0.102   0.073   0.061  -0.644  -0.019  -0.019   0.172


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


    CHARGE:  cpu time    0.17: real time    0.17
    FORLOC:  cpu time    0.13: real time    0.13
    FORNL :  cpu time    1.57: real time    1.57
    FORCOR:  cpu time    0.29: real time    0.29
    FORHAR:  cpu time    0.15: real time    0.15
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      850.00
      direct lattice vectors                 reciprocal lattice vectors
     5.527964178  3.191571606  8.029673056     0.090449211  0.052220876  0.041512691
    -5.527964178  3.191571606  8.029673056    -0.090449211  0.052220876  0.041512691
     0.000000000 -6.383143213  8.029673056     0.000000000 -0.104441753  0.041512691

  length of vectors
    10.257688173 10.257688173 10.257688173     0.112389427  0.112389427  0.112389427


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.734E+02 -.787E+01 -.249E+02   -.767E+02 0.745E+01 0.267E+02   0.252E+01 0.427E+01 0.146E+00   -.101E-02 0.435E-02 0.258E-02
   -.412E+02 0.243E+02 -.168E+02   0.427E+02 -.274E+02 0.171E+02   -.109E+01 0.379E+01 -.169E+01   -.237E-02 0.174E-04 -.346E-03
   -.281E+02 -.361E+02 -.319E+02   0.300E+02 0.387E+02 0.321E+02   -.533E+00 -.271E+01 -.875E-02   0.366E-02 -.544E-03 0.746E-02
   0.285E+01 0.280E+01 0.354E+02   -.316E+01 -.396E+01 -.385E+02   0.327E+01 0.505E+00 0.359E+01   0.374E-02 0.556E-04 -.220E-03
   -.282E+02 -.401E+02 0.202E+02   0.283E+02 0.420E+02 -.212E+02   -.163E+01 -.306E+01 0.341E+00   -.273E-02 0.235E-02 -.193E-02
   -.295E+02 0.395E+02 0.908E+01   0.307E+02 -.430E+02 -.912E+01   0.276E-01 0.188E+01 -.264E+00   0.364E-02 -.112E-02 -.342E-02
   -.413E+02 0.207E+02 0.202E+02   0.440E+02 -.220E+02 -.228E+02   -.156E+01 0.113E+01 0.614E+01   0.184E-02 -.116E-03 0.529E-03
   -.968E+01 -.455E+02 -.169E+01   0.750E+01 0.498E+02 0.756E+00   0.344E+01 -.396E+01 0.180E+01   0.455E-02 -.346E-02 -.398E-02
   -.743E+01 0.136E+02 0.186E+02   0.864E+01 -.151E+02 -.193E+02   -.792E+00 0.371E+01 0.813E+00   -.608E-02 -.347E-02 -.356E-02
   -.569E+02 0.126E+02 -.895E+01   0.591E+02 -.130E+02 0.916E+01   -.884E+00 -.701E+00 -.209E+01   -.493E-03 0.393E-02 0.153E-02
   0.145E+02 0.504E+02 -.266E+02   -.172E+02 -.544E+02 0.285E+02   0.527E+01 0.291E+01 0.223E+00   0.509E-02 0.333E-02 0.404E-02
   0.765E+01 -.348E+02 -.290E+02   -.996E+01 0.383E+02 0.290E+02   0.429E+01 -.541E+01 0.681E+00   -.872E-02 0.282E-02 0.740E-03
   0.325E+02 -.255E+02 0.107E+02   -.344E+02 0.280E+02 -.124E+02   0.644E+00 -.151E+01 0.206E+01   0.411E-03 0.334E-02 -.511E-04
   0.231E+02 0.171E+02 0.444E+01   -.235E+02 -.197E+02 -.671E+01   -.441E+00 0.959E+00 0.103E+01   -.104E-02 -.225E-02 -.291E-02
   -.406E+02 0.737E+01 0.119E+02   0.426E+02 -.662E+01 -.137E+02   -.203E+01 0.237E+01 0.374E+00   0.525E-02 -.629E-02 -.147E-02
   -.904E+00 0.354E+02 0.353E+01   -.197E-01 -.396E+02 -.252E+01   0.260E+01 0.545E+01 -.313E+01   -.246E-02 -.309E-02 0.149E-02
   0.510E+02 -.115E+02 -.221E+02   -.520E+02 0.104E+02 0.224E+02   0.289E+01 0.181E+01 -.567E+00   -.168E-02 0.353E-02 0.168E-03
   -.450E+02 -.141E+02 0.407E+01   0.478E+02 0.143E+02 -.289E+01   -.437E+01 0.101E+00 -.573E+00   0.380E-02 -.480E-03 0.394E-02
   -.708E+01 0.686E+02 -.587E+01   0.845E+01 -.742E+02 0.791E+01   0.189E+01 0.102E+01 -.334E+01   0.355E-03 -.231E-02 0.561E-03
   0.186E+01 -.118E+02 0.900E+01   -.168E+01 0.138E+02 -.747E+01   -.253E+01 -.409E+01 -.209E+01   0.146E-02 -.550E-03 0.109E-02
   0.420E+01 -.232E+02 -.269E+01   -.489E+01 0.250E+02 0.484E+01   0.131E+01 -.333E+01 -.284E+01   -.542E-02 0.960E-04 0.141E-03
   -.120E+02 -.237E+02 -.721E+01   0.133E+02 0.251E+02 0.606E+01   -.227E+01 -.130E+01 0.115E+01   -.119E-02 0.280E-02 -.197E-02
   -.153E+02 0.419E+02 -.803E+01   0.151E+02 -.454E+02 0.676E+01   -.189E+01 0.332E+01 0.130E+01   0.191E-02 -.112E-02 0.306E-02
   0.466E+01 0.850E+01 0.388E+01   -.626E+01 -.761E+01 -.588E+01   0.254E+01 -.111E+01 0.299E+01   -.874E-02 -.148E-02 -.253E-02
   0.757E+00 -.606E+02 -.560E+02   0.845E+00 0.671E+02 0.596E+02   -.151E+01 -.344E+01 -.361E+01   -.313E-02 -.459E-02 -.194E-02
   0.618E+02 0.224E+02 -.554E+02   -.677E+02 -.255E+02 0.589E+02   0.353E+01 0.610E+00 -.437E+01   0.426E-02 -.661E-02 -.548E-02
   -.810E+01 0.270E+02 -.220E+02   0.102E+02 -.318E+02 0.243E+02   -.404E+01 0.697E+01 -.269E+01   -.221E-02 0.299E-02 0.122E-02
   0.114E+02 0.390E+02 0.276E+02   -.134E+02 -.405E+02 -.279E+02   0.288E+00 -.124E+01 0.317E+01   -.297E-02 0.215E-02 -.431E-02
   0.431E+02 -.146E+02 0.494E+02   -.465E+02 0.158E+02 -.527E+02   0.641E+01 -.193E+01 0.460E+01   -.212E-02 0.746E-03 0.236E-02
   -.172E+02 -.258E+02 0.314E+02   0.191E+02 0.282E+02 -.333E+02   -.365E+01 -.397E+01 0.448E+01   0.700E-03 -.546E-02 0.411E-02
   0.437E+02 0.477E+02 0.484E+02   -.471E+02 -.525E+02 -.507E+02   0.126E+01 0.225E+01 0.225E+01   -.129E-02 -.634E-02 0.606E-02
   -.266E+02 -.355E+02 0.196E+02   0.267E+02 0.397E+02 -.202E+02   -.234E+01 -.362E+01 0.965E+00   -.852E-02 0.289E-02 0.356E-03
   0.386E+02 -.304E+02 0.459E+02   -.414E+02 0.340E+02 -.482E+02   0.181E+01 -.172E+01 0.208E+01   0.484E-02 -.120E-03 0.462E-03
   0.249E+02 -.440E+02 -.494E+02   -.261E+02 0.502E+02 0.531E+02   0.323E+01 -.304E+01 -.365E+01   0.672E-02 -.202E-02 -.252E-02
   -.465E+02 0.929E+01 -.472E+02   0.527E+02 -.102E+02 0.499E+02   -.329E+01 0.405E+00 -.455E+01   -.860E-02 0.381E-02 0.151E-02
   0.344E+02 0.324E+02 -.304E+02   -.359E+02 -.352E+02 0.332E+02   0.296E+01 0.238E+01 -.486E+01   -.239E-03 0.514E-02 -.743E-03
   0.957E+01 -.359E+02 0.944E+01   -.813E+01 0.411E+02 -.110E+02   -.267E+01 -.347E+01 0.398E+01   -.124E-02 -.208E-02 0.614E-02
   0.407E+02 0.309E+02 0.121E+02   -.453E+02 -.338E+02 -.144E+02   0.413E+01 0.194E+01 -.165E-01   0.170E-02 -.311E-02 -.246E-02
   -.245E+02 0.230E+02 0.900E+02   0.262E+02 -.237E+02 -.924E+02   -.322E+00 -.185E+00 0.218E+01   0.146E-02 -.191E-02 0.268E-02
   0.129E+02 0.321E+02 -.423E+00   -.109E+02 -.366E+02 0.301E+01   -.203E+01 0.702E+01 -.314E+01   -.339E-02 -.486E-02 -.145E-02
   0.565E+02 -.193E+02 -.267E+02   -.618E+02 0.196E+02 0.288E+02   0.158E+01 0.118E+01 -.217E+01   -.185E-02 0.159E-02 0.118E-03
   -.470E+02 -.305E+02 -.849E+01   0.505E+02 0.345E+02 0.958E+01   -.381E+01 -.604E+00 -.163E+01   0.138E-03 -.257E-02 -.309E-02
   0.402E+01 0.363E+02 -.450E+01   -.548E+01 -.398E+02 0.632E+01   0.220E+01 0.604E+01 -.157E+01   -.653E-03 -.908E-03 -.393E-02
   -.270E+02 -.285E+02 -.291E+02   0.287E+02 0.301E+02 0.294E+02   -.312E+01 -.126E+01 -.177E+01   0.947E-04 0.923E-02 0.251E-02
   0.422E+02 -.118E+02 -.851E+01   -.447E+02 0.166E+02 0.984E+01   0.249E+01 -.465E+01 -.175E+01   0.386E-02 -.138E-02 0.110E-02
   0.266E+01 -.402E+02 0.228E+02   -.362E+01 0.454E+02 -.260E+02   0.145E+01 -.598E+01 0.266E+01   0.242E-02 0.651E-03 -.290E-02
   -.469E+02 0.235E+02 0.246E+02   0.518E+02 -.244E+02 -.266E+02   -.274E+01 -.968E+00 0.717E+00   -.380E-02 0.212E-02 0.210E-02
   0.208E+02 -.529E+01 0.158E+02   -.223E+02 0.113E+01 -.159E+02   0.477E+01 0.564E+01 0.305E+01   -.340E-02 0.318E-02 0.357E-02
   -.588E+02 0.449E+01 0.410E+02   0.603E+02 -.431E+01 -.406E+02   0.237E+01 0.889E+00 -.692E+00   0.157E-02 -.773E-02 -.197E-02
   -.684E+01 -.312E+02 0.531E+02   0.687E+01 0.346E+02 -.564E+02   -.921E+00 -.306E+01 0.493E+00   -.317E-02 0.381E-02 0.186E-02
   0.398E+02 -.699E+00 0.269E+02   -.419E+02 0.115E+01 -.264E+02   0.332E+01 0.241E+00 0.211E+01   -.433E-02 -.460E-02 0.225E-02
   -.146E+02 -.119E+02 -.371E+02   0.172E+02 0.139E+02 0.373E+02   -.366E+01 -.271E+01 -.477E+01   0.591E-03 0.527E-02 0.188E-02
   -.909E+01 0.250E+02 -.709E+02   0.898E+01 -.265E+02 0.767E+02   -.602E+00 0.153E+01 -.834E+00   -.507E-02 -.675E-03 -.525E-02
   0.444E+01 -.347E+02 -.540E+02   -.671E+01 0.374E+02 0.577E+02   0.349E+01 -.614E+00 -.389E+01   -.683E-02 0.385E-02 -.633E-03
   -.657E+02 0.129E+02 -.628E+01   0.709E+02 -.123E+02 0.696E+01   0.164E+00 0.206E+01 -.197E+01   0.583E-02 -.679E-02 -.458E-02
   -.958E+01 -.365E+02 -.237E+02   0.989E+01 0.401E+02 0.257E+02   -.206E+01 -.544E+01 -.986E+00   -.367E-02 0.906E-02 0.175E-02
   0.272E+02 0.126E+02 0.275E+01   -.292E+02 -.133E+02 -.174E+01   0.599E+01 0.296E+01 -.272E+01   -.679E-02 -.198E-02 -.159E-02
   -.518E+02 0.256E+00 0.145E+02   0.561E+02 0.210E+01 -.143E+02   -.211E+01 -.290E+01 0.150E+01   0.711E-02 0.213E-02 -.188E-02
   0.795E+01 0.403E+02 0.141E+02   -.972E+01 -.449E+02 -.162E+02   -.136E+00 0.397E+01 -.133E+01   -.344E-02 -.705E-02 -.474E-02
   0.216E+02 -.304E+02 0.310E+01   -.248E+02 0.321E+02 -.313E+01   0.156E+01 -.167E+01 -.380E+00   -.336E-02 0.956E-03 0.323E-02
   -.114E+02 -.391E+02 -.699E+01   0.122E+02 0.394E+02 0.928E+01   -.468E+01 0.387E+01 -.142E+01   0.132E-02 -.439E-03 -.316E-02
   -.702E+01 0.206E+02 -.385E+01   0.721E+01 -.226E+02 0.584E+01   -.179E+01 -.515E-02 -.374E+01   0.305E-02 0.543E-02 0.115E-02
   0.404E+01 -.847E+01 -.154E+02   -.557E+01 0.104E+02 0.174E+02   0.152E+00 0.278E-01 -.124E-01   -.198E-02 -.938E-03 -.135E-02
   0.164E+02 0.131E+02 0.190E+02   -.180E+02 -.147E+02 -.221E+02   0.936E+00 0.128E+00 0.355E+01   0.317E-02 0.516E-02 0.277E-02
   -.118E+02 -.129E+02 0.415E+01   0.123E+02 0.145E+02 -.593E+01   -.183E+01 -.339E+01 -.409E+00   -.484E-02 -.352E-02 0.335E-03
   -.190E+02 -.640E+01 -.178E+02   0.212E+02 0.451E+01 0.154E+02   -.283E+01 0.413E+01 0.616E+01   -.512E-02 0.316E-02 0.866E-03
   0.504E+02 -.256E+02 0.147E+02   -.560E+02 0.272E+02 -.163E+02   -.819E+00 -.190E+01 0.124E+01   0.316E-02 -.580E-02 -.583E-02
   -.291E+02 0.192E+02 0.316E+02   0.329E+02 -.246E+02 -.336E+02   -.418E+01 0.381E+01 0.316E+01   -.234E-02 0.176E-03 -.205E-02
   -.222E+02 -.120E+02 -.184E+02   0.255E+02 0.142E+02 0.180E+02   -.669E+01 -.478E+01 -.204E+00   -.907E-02 0.117E-03 0.353E-02
   0.463E+02 0.254E+02 -.152E+01   -.512E+02 -.282E+02 0.225E+01   0.357E+01 0.644E+00 -.631E+00   0.794E-02 -.126E-02 -.316E-02
   -.147E+02 -.654E+01 0.102E+02   0.140E+02 0.903E+01 -.962E+01   0.144E+01 -.844E+01 -.326E+01   0.288E-02 -.567E-02 -.268E-02
   -.247E+02 0.219E+02 0.214E+01   0.283E+02 -.244E+02 -.876E+00   -.281E+01 0.282E+01 -.602E+00   -.234E-02 0.146E-02 -.934E-03
   0.418E+01 -.258E+02 -.323E+01   -.536E+01 0.261E+02 0.637E+00   -.489E+00 -.224E+01 0.482E+01   0.199E-02 0.299E-02 0.155E-02
   0.437E+00 0.189E+02 -.121E+01   0.897E-01 -.197E+02 -.182E+01   -.827E+00 0.193E+01 0.685E+01   -.634E-03 -.545E-02 -.582E-02
   -.152E+02 -.142E+02 0.297E+02   0.164E+02 0.155E+02 -.348E+02   -.334E+01 -.139E+01 0.441E+01   -.943E-03 0.357E-02 -.815E-03
   0.499E+02 0.314E+02 -.229E+02   -.519E+02 -.325E+02 0.264E+02   -.972E+00 0.408E+01 -.249E+01   -.952E-03 -.691E-03 0.224E-02
   -.430E+00 -.432E+02 0.177E+01   0.121E+01 0.447E+02 0.537E+00   -.188E+00 -.647E+00 -.482E+01   0.284E-02 -.722E-03 0.606E-02
   -.281E+02 -.881E+01 -.110E+02   0.301E+02 0.852E+01 0.147E+02   0.442E+00 -.885E+00 -.504E+01   0.125E-02 0.158E-02 0.997E-03
   -.662E+01 0.808E+01 -.613E+02   0.795E+01 -.789E+01 0.662E+02   0.120E+01 0.944E+00 -.643E+01   0.243E-02 0.477E-02 0.311E-02
   -.618E+01 -.495E+01 -.616E+02   0.546E+01 0.697E+01 0.661E+02   -.530E+00 -.245E+01 -.587E+01   0.149E-02 -.303E-02 -.488E-02
   0.713E+01 0.114E+02 -.513E+02   -.771E+01 -.125E+02 0.559E+02   -.521E+00 0.141E+01 -.705E+01   0.603E-03 0.163E-03 -.247E-02
   -.126E+02 0.904E+01 0.693E+02   0.148E+02 -.956E+01 -.749E+02   -.296E+01 -.366E+01 0.509E+01   -.226E-02 0.569E-03 0.291E-02
   -.361E+01 -.282E+01 0.493E+02   0.331E+01 0.635E+00 -.540E+02   -.628E+00 0.395E+01 0.673E+01   0.260E-02 -.109E-02 0.641E-02
   0.425E+01 0.248E+01 0.645E+02   -.648E+01 -.167E+01 -.699E+02   0.343E+01 -.439E+00 0.692E+01   -.269E-02 0.733E-03 0.357E-02
   0.677E+01 0.185E+02 -.237E+01   -.757E+01 -.203E+02 0.127E+01   0.116E+01 -.221E+01 -.146E+01   -.241E-03 -.231E-02 0.589E-02
   0.985E+01 -.270E+02 0.960E+02   -.993E+01 0.292E+02 -.985E+02   -.207E+01 -.112E+01 0.268E+01   0.150E-02 0.278E-02 0.235E-02
   0.271E+02 0.321E+02 0.871E+02   -.298E+02 -.333E+02 -.898E+02   0.230E+01 -.100E+01 0.332E+01   -.340E-02 -.222E-02 0.734E-02
   -.406E+02 -.121E+02 -.767E+02   0.435E+02 0.131E+02 0.782E+02   -.244E+01 -.341E+01 -.135E+01   0.203E-02 0.554E-02 -.380E-02
   0.504E+01 0.386E+02 -.624E+02   -.596E+01 -.419E+02 0.661E+02   -.124E+01 0.946E+00 -.168E+01   -.220E-02 0.151E-02 -.367E-03
   0.221E+02 -.246E+02 -.800E+02   -.229E+02 0.260E+02 0.839E+02   0.134E+01 -.223E+01 0.193E+00   0.369E-02 0.335E-02 0.194E-02
   -.366E+02 0.371E+02 -.240E+02   0.394E+02 -.382E+02 0.244E+02   -.319E+01 0.315E+01 0.234E+01   -.412E-02 0.197E-02 0.135E-02
   0.768E-01 -.794E+02 -.371E+02   -.849E-01 0.830E+02 0.377E+02   0.201E+01 -.365E+01 0.444E+00   0.744E-02 -.227E-03 0.305E-02
   0.540E+02 0.489E+02 -.271E+02   -.558E+02 -.509E+02 0.281E+02   0.124E+01 0.184E+01 0.560E+00   0.268E-02 -.327E-02 -.881E-03
   -.640E+02 -.241E+02 0.471E+02   0.671E+02 0.228E+02 -.497E+02   -.184E+01 0.394E+00 0.289E+01   -.210E-02 0.307E-02 0.155E-02
   -.475E+01 0.684E+02 0.474E+02   0.735E+01 -.690E+02 -.492E+02   -.256E+01 0.193E+01 0.402E+01   0.183E-02 -.341E-02 0.453E-04
   0.653E+02 -.438E+02 0.537E+02   -.679E+02 0.455E+02 -.567E+02   0.198E+01 -.500E+00 -.151E+01   0.113E-02 0.168E-02 0.167E-02
   0.653E+01 -.318E+02 0.761E+02   -.460E+01 0.338E+02 -.778E+02   -.685E+00 -.264E+01 0.281E+01   0.831E-02 0.147E-02 0.390E-03
   0.342E+02 0.264E+01 0.805E+02   -.360E+02 -.295E+01 -.829E+02   0.345E+01 0.435E+01 0.403E+00   0.247E-02 -.362E-03 -.670E-03
   0.267E+02 0.464E+02 -.388E+02   -.296E+02 -.517E+02 0.399E+02   0.152E+01 0.456E+01 -.162E+01   0.287E-03 0.197E-02 -.150E-02
   0.255E+02 -.429E+01 -.936E+02   -.270E+02 0.290E+01 0.969E+02   0.573E+01 -.835E+00 -.158E+01   0.939E-02 -.398E-02 -.213E-02
   -.381E+01 -.200E+02 -.776E+02   0.637E+01 0.220E+02 0.801E+02   -.444E+01 -.214E+01 0.139E+01   0.121E-02 0.185E-02 0.258E-02
   -.139E+02 0.803E+01 0.330E+02   0.158E+02 -.808E+01 -.359E+02   -.184E+01 0.283E+01 -.830E+00   0.702E-02 0.657E-02 -.711E-03
   0.207E+02 -.123E+02 -.122E+02   -.222E+02 0.137E+02 0.142E+02   0.160E-01 0.688E+00 -.395E+01   0.823E-02 0.422E-03 -.647E-02
   0.567E+01 0.271E+02 -.154E+02   -.634E+01 -.323E+02 0.155E+02   0.249E+00 0.396E+01 -.685E+00   -.134E-02 0.534E-02 -.107E-02
   -.129E+02 -.551E+01 0.963E+01   0.155E+02 0.414E+01 -.813E+01   -.154E+01 0.133E+01 -.704E+00   0.309E-02 -.433E-02 -.302E-02
   -.226E+02 0.562E+01 0.282E+02   0.204E+02 -.340E+01 -.315E+02   0.381E+01 -.406E+00 0.526E+00   -.842E-02 0.337E-03 -.322E-02
   -.216E+02 0.163E+02 -.132E+02   0.268E+02 -.177E+02 0.180E+02   -.337E+01 0.174E+01 -.572E+01   -.243E-02 0.339E-02 0.164E-03
 -----------------------------------------------------------------------------------------------
   0.712E+00 -.473E+01 0.562E+01   -.416E-12 0.373E-12 0.355E-12   -.683E+00 0.473E+01 -.562E+01   -.736E-02 0.115E-01 0.752E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.98811      1.33902      4.05921        -0.849210      3.847550      1.932633
      3.46596      3.18352     12.40547         0.414692      0.691599     -1.345202
      0.77975     -1.63641      4.28506         1.396702     -0.150076      0.156877
      0.76310     -1.53871     19.57666         2.967322     -0.658116      0.504411
     -1.82472     -0.02554     19.79640        -1.538992     -1.154238     -0.640385
      0.69541      1.67739     19.97422         1.325097     -1.617757     -0.309775
     -0.88789     -1.76830     19.52617         1.145887     -0.161145      3.538176
      1.56637      0.06935     19.60303         1.256933      0.255281      0.861440
      4.42638     -1.63197     11.86227         0.412607      2.202868      0.119248
     -1.08798      1.64799      4.43306         1.297301     -1.135613     -1.872640
      1.68690     -0.11717      3.98361         2.607830     -1.106089      2.079452
      4.25881      1.66077     12.19937         1.965526     -1.930072      0.688637
      2.16143     -3.72058     11.04735        -1.176983      0.986683      0.331327
      2.07944      3.53720     11.22362        -0.780545     -1.693335     -1.235148
     -4.11791     -0.11940     11.20100         0.003581      3.116340     -1.400384
      1.88590      3.28700     13.04960         1.671307      1.308757     -2.129779
      2.06071     -3.64880     12.82984         1.829331      0.732601     -0.262599
     -3.98977     -0.13837     12.91041        -1.537118      0.251671      0.613084
     -1.93820      3.52404     12.96030         3.255072     -4.585665     -1.306718
     -1.71966     -3.25116     12.92064        -2.348350     -2.075989     -0.555367
      3.96539      0.00788     13.02407         0.613074     -1.594765     -0.687003
     -1.86236     -3.57439     11.19198        -0.987458      0.123270      0.001246
     -1.98474      3.33148     11.11469        -2.103980     -0.195825      0.031922
      3.90954      0.25105     11.10310         0.933082     -0.220705      0.980333
      1.54582      2.06099     10.20038         0.088003      3.044521      0.027979
     -2.68790      0.46787     10.17652        -2.355692     -2.526607     -0.959831
      1.34372     -2.62500     10.07371        -1.919345      2.087285     -0.367923
      1.74969     -1.99486     13.84626        -1.687097     -2.766189      2.822052
     -2.73265     -0.38576     13.99838         2.996864     -0.725145      1.359718
      0.93865      2.40957     13.92946        -1.737898     -1.503500      2.563092
     -1.60854     -2.05640     14.03299        -2.080888     -2.541077     -0.043478
      2.75335     -0.42883     14.11478        -2.271329      0.648060      0.433218
     -0.91705      2.36305     14.05151        -0.931586      1.906035     -0.179996
     -1.88078      1.98262     10.09828         2.011309      3.140273      0.089854
      2.39331      0.45706     10.32745         2.965076     -0.482346     -1.878237
     -1.13979     -2.42027     10.17727         1.385814     -0.396412     -2.091124
      1.31282      2.32655      8.21145        -1.232320      1.757385      2.380619
     -2.76344     -0.15850      8.49743        -0.475660     -0.987797     -2.317139
      0.92375     -0.43076      7.81629         1.309813     -0.913110     -0.262176
      1.24111     -2.58800     15.62908        -0.026843      2.493128     -0.554016
     -2.40460      0.03799     15.84007        -3.744114      1.391816     -0.079986
      1.54488      2.03530     15.77620        -0.365472      3.348963     -0.546664
     -1.19947     -2.56866     15.63679         0.738364      2.511431      0.250051
      2.90711     -0.25218     15.92469        -1.373464      0.339184     -1.485174
     -1.47115      2.35741     15.86305         0.052046      0.128135     -0.409426
     -1.22142      2.38194      8.31960         0.495109     -0.731372     -0.493746
      2.61012      0.04333      8.50075         2.216320     -1.853097     -1.267562
     -1.46064     -2.37528      8.11074         3.326773      1.486033      3.014497
      0.52325      5.66149     14.72650         3.921489      1.063418     -0.379054
      0.00924     -5.37253      6.86862        -0.894800      0.318401     -2.821623
      4.42773     -3.73863     14.56220         1.156105      0.689138      2.542149
      0.89424      0.46036      1.65179        -1.107093     -0.654705     -4.542643
      5.48452      2.17648      9.36504        -0.715981      0.081023      5.014538
      4.59707      3.61010      9.45682         1.218235      2.036549     -0.216092
     -4.30454      2.10182      8.44800         5.398455      2.578808     -1.290169
      0.23400     -4.66669      8.43889        -1.760975     -1.760258      1.018096
      3.97824      2.33366      8.51588         3.970358      2.175006     -1.708661
     -4.10768     -2.45769     15.61284         2.209575     -0.536481      1.712523
     -0.15626      4.74684     15.96887        -1.906563     -0.610632     -3.422660
      4.17060     -2.39334     15.83491        -1.587350      0.045593     -0.404057
      1.68653      4.91105     13.17187        -3.923321      4.226057      0.861563
     -5.32025     -0.95938     13.64224        -1.597902     -2.022918     -1.745481
     -1.72235      5.17305     13.06802        -1.378581      1.923755      1.955650
     -3.47518     -2.14555     18.68585        -0.623580     -1.487170      0.423360
     -0.04007     -1.93773      2.89883        -1.360146     -1.769915     -2.194621
      3.58063      4.10153     10.58456        -0.579452      2.243731      3.706228
     -2.52095      1.50797      8.66525        -6.412581     -0.211172     -0.361787
      1.66368     -2.18291      8.18915        -0.341470     -1.609005      1.122281
      2.72064      1.74593      9.05905        -3.467284     -2.625009     -0.532673
     -2.61097     -1.56510     15.41380        -1.305269     -2.144504      0.087039
     -0.00904      3.26061     15.65114         0.770729     -5.961460     -2.704256
      2.67856     -1.75549     15.35912         0.752033      0.319077      0.660741
      2.27943     -0.98771     18.33625        -1.666948     -2.028221      2.230071
     -0.10793      2.44339     18.37648        -0.300025      1.062290      3.807062
     -1.90851     -1.27434     18.41247        -2.131987     -0.099594     -0.631179
      2.33515      1.02811      5.54088        -2.961427      2.966599      0.987662
     -0.03357     -2.51490      5.72367         0.595670      0.867193     -2.514427
     -2.40177      1.31857      5.70664         2.424488     -1.177501     -1.362524
      1.60863     -1.12419     16.85403         2.539704      1.140822     -1.550183
      0.08494      1.92660     16.85723        -1.246503     -0.435525     -1.362131
     -1.40242     -1.08203     16.87652        -1.100102      0.401236     -2.431255
      1.88248      1.20262      7.23632        -0.710459     -4.185593     -0.554323
      0.15130     -2.02370      7.23423        -0.931995      1.757251      1.958714
     -1.82270      0.94493      7.19125         1.190600      0.371168      1.485016
     -0.09231      0.17029      9.25474         0.354474     -3.981924     -2.554354
      0.13182      1.07536      7.73746        -2.153599      1.105550      0.160943
     -0.86317     -0.39766      7.72430        -0.391709     -2.132524      0.628461
      0.97492      0.56327     16.18874         0.453533     -2.357457      0.180102
      0.18172     -1.08231     16.14539        -2.166101     -2.333510      2.066116
     -0.82306      0.53289     16.10692         0.574127     -0.816783      4.040625
      1.52898     -0.95064      9.39021        -0.331732      2.093414      2.727018
     -0.15584      1.78076      9.53229         2.005137     -0.053320      1.092890
     -1.43074     -0.83229      9.44434        -0.595235     -0.144830      1.616104
      1.43692      0.82421     14.45238         1.248195     -0.919463      0.319169
      0.08705     -1.92197     14.24864         0.046132      1.249011      2.299829
     -1.40704      0.74250     14.67213        -0.702204      1.212973     -4.538018
     -0.04752      0.99389     13.39921         1.244525     -0.587404      1.135851
     -0.96494     -0.75030     13.51712         1.648711      4.046324     -2.028499
     -0.07642     -1.33305     10.86275        -1.422004     -0.749601     -0.480522
     -1.21284      0.61307     10.73628         4.294961     -2.225016      1.657865
      0.80258      0.64185     10.51729        -1.874705     -0.122576      3.920048
      0.11034     -0.18729     14.87326         0.045678      2.789611     -3.704378
     -0.03718     -0.17360     12.10461        -1.510170      2.078337     -1.995808
      0.10376     -3.01679      8.78437        -0.423836     -1.275065     -0.610558
     -0.01403      5.14762     13.09307         1.021141     -0.050305      0.786964
      2.66919     -1.50574     12.67147         1.546461      1.816776     -2.743909
      1.38871     -1.04246     11.65403         1.817881      0.325398     -0.914613
 -----------------------------------------------------------------------------------
    total drift:                                0.021797      0.007891      0.002610


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -682.72297362 eV

  energy  without entropy=     -682.67886529  energy(sigma->0) =     -682.70827084
 
 d Force = 0.1062037E-01[-0.197E+01, 0.200E+01]  d Energy = 0.1287175E-01-0.225E-02
 d Force = 0.1222998E+02[ 0.543E+01, 0.190E+02]  d Ewald  = 0.1224930E+02-0.193E-01


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


    POTLOK:  cpu time    0.19: real time    0.19


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


scaling velocities: factor=    0.9999

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -682.722974  see above
  kinetic energy EKIN   =        30.143615
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -652.579358 eV

  maximum distance moved by ions :      0.11E-01

    WAVPRE:  cpu time    0.50: real time    0.50
 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= 1.912 BETA=-0.980
     LOOP+:  cpu time   27.88: real time   27.89


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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.55: real time    6.55
       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    6.91: real time    6.91

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.3212002E-01  (-0.2980567E+00)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5087563 magnetization 

 Broyden mixing:
  rms(total) = 0.79653E-01    rms(broyden)= 0.78952E-01
  rms(prec ) = 0.96293E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8218.94275540
  -Hartree energ DENC   =     -1455.26592362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.22313085
  PAW double counting   =     28779.44644682   -28696.15262638
  entropy T*S    EENTRO =        -0.03249384
  eigenvalues    EBANDS =      -418.05433364
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.69086563 eV

  energy without entropy =     -682.65837178  energy(sigma->0) =     -682.68003435


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




----------------------------------------- Iteration   47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.93: real time    0.93
  RMM-DIIS:  cpu time    3.39: real time    3.39
    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    4.77: real time    4.77

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1182847E+00  (-0.1236039E+00)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5238973 magnetization 

 Broyden mixing:
  rms(total) = 0.45640E-01    rms(broyden)= 0.45467E-01
  rms(prec ) = 0.54033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7465
  0.7465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8218.94275540
  -Hartree energ DENC   =     -1455.07085228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.20912861
  PAW double counting   =     28791.02030226   -28707.73804147
  entropy T*S    EENTRO =        -0.03075103
  eigenvalues    EBANDS =      -418.34387062
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.80915035 eV

  energy without entropy =     -682.77839932  energy(sigma->0) =     -682.79890001


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




----------------------------------------- Iteration   47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.92: real time    0.92
  RMM-DIIS:  cpu time    3.40: real time    3.40
    ORTHCH:  cpu time    0.10: real time    0.10
       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    4.78: real time    4.78

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.2842135E-03  (-0.7709902E-03)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5240961 magnetization 

 Broyden mixing:
  rms(total) = 0.30938E-01    rms(broyden)= 0.30924E-01
  rms(prec ) = 0.35572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4907
  1.1127  1.8686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8218.94275540
  -Hartree energ DENC   =     -1455.05863743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.20876315
  PAW double counting   =     28795.12085709   -28711.83830542
  entropy T*S    EENTRO =        -0.03082321
  eigenvalues    EBANDS =      -418.35565450
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.80886614 eV

  energy without entropy =     -682.77804293  energy(sigma->0) =     -682.79859173


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




----------------------------------------- Iteration   47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.90: real time    0.90
  RMM-DIIS:  cpu time    3.31: real time    3.30
    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    4.65: real time    4.65

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.3755379E-03  (-0.1044171E-03)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5241541 magnetization 

 Broyden mixing:
  rms(total) = 0.81579E-02    rms(broyden)= 0.81549E-02
  rms(prec ) = 0.99465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3781
  2.1893  1.1045  0.8405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8218.94275540
  -Hartree energ DENC   =     -1455.06978096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.21061696
  PAW double counting   =     28799.29934916   -28716.01699383
  entropy T*S    EENTRO =        -0.03017418
  eigenvalues    EBANDS =      -418.34644192
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.80849060 eV

  energy without entropy =     -682.77831642  energy(sigma->0) =     -682.79843254


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




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


    POTLOK:  cpu time    0.16: real time    0.16
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.91: real time    0.91
  RMM-DIIS:  cpu time    2.35: real time    2.35
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.56: real time    3.56

 eigenvalue-minimisations  :   706
 total energy-change (2. order) : 0.1355515E-04  (-0.3894194E-05)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5241541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8218.94275540
  -Hartree energ DENC   =     -1455.06771686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.21147609
  PAW double counting   =     28800.36072012   -28717.07848242
  entropy T*S    EENTRO =        -0.03050786
  eigenvalues    EBANDS =      -418.34890029
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.80847704 eV

  energy without entropy =     -682.77796918  energy(sigma->0) =     -682.79830776


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -27.3658       2 -26.4626       3 -26.3907       4 -27.0609       5 -27.5823
       6 -26.6794       7 -27.6307       8 -27.2084       9 -27.3970      10 -26.9281
      11 -27.1151      12 -27.0268      13 -26.5728      14 -26.6781      15 -26.7625
      16 -26.5514      17 -27.9990      18 -26.3756      19 -26.7373      20 -27.2189
      21 -27.2482      22 -26.5950      23 -26.7537      24 -26.9780      25 -27.2077
      26 -27.4081      27 -28.0759      28 -27.3597      29 -27.5161      30 -26.7651
      31 -26.7188      32 -26.8550      33 -26.8421      34 -27.2924      35 -27.4530
      36 -27.0657      37 -27.4823      38 -27.7366      39 -28.7927      40 -27.6648
      41 -27.3861      42 -27.1014      43 -27.4193      44 -27.5943      45 -27.7603
      46 -27.6641      47 -27.5524      48 -28.1840      49 -27.2763      50 -26.3096
      51 -27.8072      52 -26.6374      53 -26.1425      54 -25.8878      55 -26.9106
      56 -26.5891      57 -26.3265      58 -26.7629      59 -25.9158      60 -26.3507
      61 -27.3410      62 -26.6950      63 -27.1581      64 -26.4179      65 -26.3540
      66 -26.2962      67 -26.9269      68 -27.9594      69 -26.9224      70 -26.5511
      71 -26.7328      72 -26.6475      73 -26.8444      74 -26.8676      75 -26.6545
      76 -26.9199      77 -26.2364      78 -26.5278      79 -26.7206      80 -26.6490
      81 -26.9161      82 -27.4039      83 -27.0861      84 -27.2282      85 -28.6197
      86 -28.9427      87 -28.9154      88 -28.3100      89 -27.8160      90 -28.0617
      91 -28.7856      92 -28.7246      93 -28.1839      94 -26.9312      95 -28.0946
      96 -27.8346      97 -28.5334      98 -28.5302      99 -29.1084     100 -29.0140
     101 -29.1718     102 -27.8510     103 -27.4408     104 -26.7347     105 -29.2413
     106 -28.1685     107 -28.6492
 
 
 
 E-fermi :   5.1652     XC(G=0): -11.0647     alpha+bet :-13.9717


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.3644      2.00000
      2     -11.7913      2.00000
      3     -10.1192      2.00000
      4     -10.0084      2.00000
      5      -9.7856      2.00000
      6      -9.5914      2.00000
      7      -9.5438      2.00000
      8      -9.4461      2.00000
      9      -9.2106      2.00000
     10      -8.6287      2.00000
     11      -8.3342      2.00000
     12      -8.2552      2.00000
     13      -7.8159      2.00000
     14      -7.5420      2.00000
     15      -7.4927      2.00000
     16      -7.3838      2.00000
     17      -7.2694      2.00000
     18      -7.0607      2.00000
     19      -6.9417      2.00000
     20      -6.6873      2.00000
     21      -6.5387      2.00000
     22      -6.4388      2.00000
     23      -6.3866      2.00000
     24      -6.0880      2.00000
     25      -6.0140      2.00000
     26      -5.9368      2.00000
     27      -5.7828      2.00000
     28      -5.6719      2.00000
     29      -5.5900      2.00000
     30      -5.4174      2.00000
     31      -5.3635      2.00000
     32      -5.1232      2.00000
     33      -5.0088      2.00000
     34      -4.9190      2.00000
     35      -4.8015      2.00000
     36      -4.7208      2.00000
     37      -4.6329      2.00000
     38      -4.5267      2.00000
     39      -4.4239      2.00000
     40      -4.2450      2.00000
     41      -4.2386      2.00000
     42      -4.0798      2.00000
     43      -3.9657      2.00000
     44      -3.7737      2.00000
     45      -3.7255      2.00000
     46      -3.5027      2.00000
     47      -3.4566      2.00000
     48      -3.3913      2.00000
     49      -3.1942      2.00000
     50      -3.1461      2.00000
     51      -3.0626      2.00000
     52      -2.9530      2.00000
     53      -2.7938      2.00000
     54      -2.7181      2.00000
     55      -2.6708      2.00000
     56      -2.6039      2.00000
     57      -2.4363      2.00000
     58      -2.4069      2.00000
     59      -2.3732      2.00000
     60      -2.1775      2.00000
     61      -2.0535      2.00000
     62      -1.9969      2.00000
     63      -1.8527      2.00000
     64      -1.7904      2.00000
     65      -1.7071      2.00000
     66      -1.6574      2.00000
     67      -1.5656      2.00000
     68      -1.4806      2.00000
     69      -1.3943      2.00000
     70      -1.2719      2.00000
     71      -1.1776      2.00000
     72      -1.0923      2.00000
     73      -0.9584      2.00000
     74      -0.9243      2.00000
     75      -0.9113      2.00000
     76      -0.8624      2.00000
     77      -0.6635      2.00000
     78      -0.6473      2.00000
     79      -0.5840      2.00000
     80      -0.5113      2.00000
     81      -0.4670      2.00000
     82      -0.3863      2.00000
     83      -0.2837      2.00000
     84      -0.1933      2.00000
     85      -0.0704      2.00000
     86       0.0121      2.00000
     87       0.0346      2.00000
     88       0.0858      2.00000
     89       0.1722      2.00000
     90       0.2009      2.00000
     91       0.2877      2.00000
     92       0.2997      2.00000
     93       0.3322      2.00000
     94       0.3992      2.00000
     95       0.4263      2.00000
     96       0.5365      2.00000
     97       0.5994      2.00000
     98       0.6581      2.00000
     99       0.7603      2.00000
    100       0.7671      2.00000
    101       0.8671      2.00000
    102       0.9190      2.00000
    103       0.9530      2.00000
    104       1.0122      2.00000
    105       1.0820      2.00000
    106       1.1158      2.00000
    107       1.1634      2.00000
    108       1.1787      2.00000
    109       1.2074      2.00000
    110       1.3193      2.00000
    111       1.3840      2.00000
    112       1.4656      2.00000
    113       1.5299      2.00000
    114       1.5587      2.00000
    115       1.6595      2.00000
    116       1.7342      2.00000
    117       1.8165      2.00000
    118       1.8541      2.00000
    119       1.9514      2.00000
    120       1.9895      2.00000
    121       2.0473      2.00000
    122       2.0828      2.00000
    123       2.1160      2.00000
    124       2.1664      2.00000
    125       2.2282      2.00000
    126       2.2600      2.00000
    127       2.3228      2.00000
    128       2.4096      2.00000
    129       2.4773      2.00000
    130       2.4966      2.00000
    131       2.5133      2.00000
    132       2.5526      2.00000
    133       2.6599      2.00000
    134       2.7018      2.00000
    135       2.7625      2.00000
    136       2.7930      2.00000
    137       2.8876      2.00000
    138       3.0240      2.00000
    139       3.0390      2.00000
    140       3.0805      2.00000
    141       3.1575      2.00000
    142       3.2244      2.00000
    143       3.2677      2.00000
    144       3.2886      2.00000
    145       3.3374      2.00000
    146       3.4382      2.00000
    147       3.4904      2.00000
    148       3.5930      2.00000
    149       3.6318      2.00000
    150       3.7178      2.00000
    151       3.7370      2.00000
    152       3.8656      2.00000
    153       3.9001      2.00000
    154       3.9817      2.00000
    155       4.2000      2.00000
    156       4.2084      2.00000
    157       4.3837      2.00000
    158       4.5288      2.00002
    159       4.6728      2.00149
    160       4.7477      2.00789
    161       5.1614      1.03398
    162       5.3489     -0.04320
    163       5.7363     -0.00017
    164       6.1126     -0.00000
    165       6.2499     -0.00000
    166       6.2841     -0.00000
    167       6.4290     -0.00000
    168       6.5357     -0.00000
    169       6.5724     -0.00000
    170       6.6956     -0.00000
    171       6.7602     -0.00000
    172       6.8252     -0.00000
    173       6.9888     -0.00000
    174       7.1589     -0.00000
    175       7.2062     -0.00000
    176       7.2848     -0.00000
    177       7.4464     -0.00000
    178       7.5875     -0.00000
    179       7.6312     -0.00000
    180       7.6816     -0.00000
    181       7.7499     -0.00000
    182       7.9028     -0.00000
    183       7.9882     -0.00000
    184       8.1077     -0.00000
    185       8.1841     -0.00000
    186       8.3292     -0.00000
    187       8.4573     -0.00000
    188       8.5824     -0.00000
    189       8.6880     -0.00000
    190       8.7125     -0.00000
    191       8.8643     -0.00000
    192       9.0171     -0.00000
    193       9.1827     -0.00000
    194       9.2185     -0.00000
    195       9.2970     -0.00000
    196       9.4575     -0.00000
    197       9.4689     -0.00000
    198       9.5272     -0.00000
    199       9.6503     -0.00000
    200       9.6933     -0.00000
    201       9.7644     -0.00000
    202       9.8970     -0.00000
    203       9.9709     -0.00000
    204       9.9852     -0.00000
    205      10.0505     -0.00000
    206      10.0827     -0.00000
    207      10.1704     -0.00000
    208      10.2244     -0.00000
    209      10.2882     -0.00000
    210      10.3976      0.00000
    211      10.4210      0.00000
    212      10.4980      0.00000
    213      10.5799      0.00000
    214      10.6677      0.00000
    215      10.7004      0.00000
    216      10.7802      0.00000
    217      10.8846      0.00000
    218      10.9247      0.00000
    219      10.9340      0.00000
    220      10.9716      0.00000
    221      11.0530      0.00000
    222      11.1151      0.00000
    223      11.1360      0.00000
    224      11.2721      0.00000
    225      11.3246      0.00000
    226      11.4243      0.00000
    227      11.4582      0.00000
    228      11.4807      0.00000
    229      11.5074      0.00000
    230      11.5987      0.00000
    231      11.6591      0.00000
    232      11.7211      0.00000
    233      11.7405      0.00000
    234      11.7672      0.00000
    235      11.8245      0.00000
    236      11.8750      0.00000
    237      11.9490      0.00000
    238      12.0020      0.00000
    239      12.0452      0.00000
    240      12.1191      0.00000
    241      12.2073      0.00000
    242      12.2628      0.00000
    243      12.2942      0.00000
    244      12.3149      0.00000
    245      12.3988      0.00000
    246      12.4914      0.00000
    247      12.5268      0.00000
    248      12.5859      0.00000
    249      12.6409      0.00000
    250      12.6714      0.00000
    251      12.7368      0.00000
    252      12.7880      0.00000
    253      12.8379      0.00000
    254      12.8889      0.00000
    255      12.9260      0.00000
    256      12.9726      0.00000
    257      13.0394      0.00000
    258      13.1091      0.00000
    259      13.1879      0.00000
    260      13.2425      0.00000
    261      13.2638      0.00000
    262      13.3033      0.00000
    263      13.4282      0.00000
    264      13.4560      0.00000
    265      13.5030      0.00000
    266      13.5547      0.00000
    267      13.6244      0.00000
    268      13.6406      0.00000
    269      13.7183      0.00000
    270      13.8138      0.00000
    271      13.8566      0.00000
    272      13.9017      0.00000
    273      13.9538      0.00000
    274      14.0261      0.00000
    275      14.0873      0.00000
    276      14.1602      0.00000
    277      14.1902      0.00000
    278      14.2111      0.00000
    279      14.2587      0.00000
    280      14.2902      0.00000
    281      14.4037      0.00000
    282      14.4402      0.00000
    283      14.5644      0.00000
    284      14.6212      0.00000
    285      14.6689      0.00000
    286      14.6807      0.00000
    287      14.7478      0.00000
    288      14.7751      0.00000
    289      14.8018      0.00000
    290      14.8811      0.00000
    291      14.9084      0.00000
    292      14.9300      0.00000
    293      14.9571      0.00000
    294      15.0804      0.00000
    295      15.1732      0.00000
    296      15.2144      0.00000
    297      15.2720      0.00000
    298      15.3232      0.00000
    299      15.3340      0.00000
    300      15.4525      0.00000
    301      15.4827      0.00000
    302      15.5557      0.00000
    303      15.6330      0.00000
    304      15.6740      0.00000
    305      15.7072      0.00000
    306      15.7484      0.00000
    307      15.8895      0.00000
    308      15.9226      0.00000
    309      15.9597      0.00000
    310      16.0035      0.00000
    311      16.0387      0.00000
    312      16.1142      0.00000
    313      16.1953      0.00000
    314      16.2888      0.00000
    315      16.3557      0.00000
    316      16.3631      0.00000
    317      16.4433      0.00000
    318      16.4883      0.00000
    319      16.5356      0.00000
    320      16.5981      0.00000
    321      16.6490      0.00000
    322      16.6931      0.00000
    323      16.8067      0.00000
    324      16.8212      0.00000
    325      16.9461      0.00000
    326      16.9951      0.00000
    327      17.0179      0.00000
    328      17.0277      0.00000
    329      17.1007      0.00000
    330      17.1566      0.00000
    331      17.2215      0.00000
    332      17.2883      0.00000
    333      17.3449      0.00000
    334      17.3852      0.00000
    335      17.4509      0.00000
    336      17.4645      0.00000
    337      17.4928      0.00000
    338      17.5623      0.00000
    339      17.6134      0.00000
    340      17.6490      0.00000
    341      17.7135      0.00000
    342      17.7420      0.00000
    343      17.7571      0.00000
    344      17.8840      0.00000
    345      17.8905      0.00000
    346      17.9592      0.00000
    347      17.9983      0.00000
    348      18.0096      0.00000
    349      18.0578      0.00000
    350      18.1027      0.00000
    351      18.1248      0.00000
    352      18.2078      0.00000
    353      18.2668      0.00000
    354      18.3141      0.00000
    355      18.3338      0.00000
    356      18.3746      0.00000
    357      18.4760      0.00000
    358      18.5637      0.00000
    359      18.5879      0.00000
    360      18.6285      0.00000
    361      18.6396      0.00000
    362      18.7170      0.00000
    363      18.7498      0.00000
    364      18.8028      0.00000
    365      18.9214      0.00000
    366      18.9314      0.00000
    367      18.9802      0.00000
    368      19.0126      0.00000
    369      19.1109      0.00000
    370      19.1468      0.00000
    371      19.2011      0.00000
    372      19.2087      0.00000
    373      19.2671      0.00000
    374      19.3687      0.00000
    375      19.3904      0.00000
    376      19.4205      0.00000
    377      19.5208      0.00000
    378      19.5409      0.00000
    379      19.5824      0.00000
    380      19.6114      0.00000
    381      19.6987      0.00000
    382      19.7730      0.00000
    383      19.8133      0.00000
    384      19.8516      0.00000
    385      19.8903      0.00000
    386      19.9163      0.00000
    387      20.0011      0.00000
    388      20.0523      0.00000
    389      20.0691      0.00000
    390      20.1309      0.00000
    391      20.1761      0.00000
    392      20.2439      0.00000
    393      20.3366      0.00000
    394      20.3888      0.00000
    395      20.4377      0.00000
    396      20.4413      0.00000
    397      20.4667      0.00000
    398      20.5632      0.00000
    399      20.6032      0.00000
    400      20.6292      0.00000
    401      20.7018      0.00000
    402      20.7894      0.00000
    403      20.8805      0.00000
    404      20.9199      0.00000
    405      20.9582      0.00000
    406      20.9954      0.00000
    407      21.0682      0.00000
    408      21.1102      0.00000
    409      21.1456      0.00000
    410      21.2247      0.00000
    411      21.3020      0.00000
    412      21.3558      0.00000
    413      21.3879      0.00000
    414      21.4381      0.00000
    415      21.5138      0.00000
    416      21.5213      0.00000
    417      21.5755      0.00000
    418      21.6416      0.00000
    419      21.6657      0.00000
    420      21.6878      0.00000
    421      21.7598      0.00000
    422      21.8141      0.00000
    423      21.8713      0.00000
    424      21.9194      0.00000
    425      21.9559      0.00000
    426      21.9986      0.00000
    427      22.0560      0.00000
    428      22.1589      0.00000
    429      22.1759      0.00000
    430      22.2224      0.00000
    431      22.2455      0.00000
    432      22.3463      0.00000
    433      22.3634      0.00000
    434      22.4185      0.00000
    435      22.4380      0.00000
    436      22.5906      0.00000
    437      22.6436      0.00000
    438      22.7403      0.00000
    439      22.7477      0.00000
    440      22.8204      0.00000
    441      22.9165      0.00000
    442      22.9587      0.00000
    443      22.9985      0.00000
    444      23.0637      0.00000
    445      23.1162      0.00000
    446      23.1394      0.00000
    447      23.1638      0.00000
    448      23.1760      0.00000
    449      23.2692      0.00000
    450      23.3218      0.00000
    451      23.3720      0.00000
    452      23.4287      0.00000
    453      23.4610      0.00000
    454      23.4985      0.00000
    455      23.5608      0.00000
    456      23.5773      0.00000
    457      23.7346      0.00000
    458      23.7538      0.00000
    459      23.7910      0.00000
    460      23.8789      0.00000
    461      23.9026      0.00000
    462      23.9107      0.00000
    463      23.9769      0.00000
    464      24.0348      0.00000
    465      24.1256      0.00000
    466      24.1726      0.00000
    467      24.2246      0.00000
    468      24.2857      0.00000
    469      24.3072      0.00000
    470      24.3713      0.00000
    471      24.4275      0.00000
    472      24.4437      0.00000
    473      24.5430      0.00000
    474      24.6184      0.00000
    475      24.6929      0.00000
    476      24.8107      0.00000
    477      24.8335      0.00000
    478      24.8756      0.00000
    479      24.8838      0.00000
    480      24.9642      0.00000
    481      25.0443      0.00000
    482      25.0951      0.00000
    483      25.1481      0.00000
    484      25.1906      0.00000
    485      25.3222      0.00000
    486      25.3738      0.00000
    487      25.4304      0.00000
    488      25.5192      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
  6.260   9.519   0.002  -0.004   0.009   0.004  -0.006   0.013
  9.519  14.469   0.003  -0.006   0.013   0.006  -0.009   0.020
  0.002   0.003  -2.104   0.000  -0.001  -3.556  -0.000  -0.001
 -0.004  -0.006   0.000  -2.105  -0.001  -0.000  -3.557  -0.001
  0.009   0.013  -0.001  -0.001  -2.101  -0.001  -0.001  -3.552
  0.004   0.006  -3.556  -0.000  -0.001  -5.812  -0.000  -0.000
 -0.006  -0.009  -0.000  -3.557  -0.001  -0.000  -5.813  -0.001
  0.013   0.020  -0.001  -0.001  -3.552  -0.000  -0.001  -5.802
 total augmentation occupancy for first ion, spin component:           1
  2.939  -0.675  -0.490  -0.127   0.586   0.146   0.050  -0.242
 -0.675   0.183   0.102   0.054  -0.279  -0.034  -0.020   0.094
 -0.490   0.102   2.765   0.136  -0.357  -0.702  -0.042   0.081
 -0.127   0.054   0.136   2.117  -0.236  -0.044  -0.546   0.070
  0.586  -0.279  -0.357  -0.236   2.572   0.082   0.071  -0.644
  0.146  -0.034  -0.702  -0.044   0.082   0.184   0.014  -0.021
  0.050  -0.020  -0.042  -0.546   0.071   0.014   0.145  -0.021
 -0.242   0.094   0.081   0.070  -0.644  -0.021  -0.021   0.171


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


    CHARGE:  cpu time    0.17: real time    0.17
    FORLOC:  cpu time    0.13: real time    0.13
    FORNL :  cpu time    1.70: real time    1.70
    FORCOR:  cpu time    0.31: real time    0.31
    FORHAR:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      850.00
      direct lattice vectors                 reciprocal lattice vectors
     5.527964178  3.191571606  8.029673056     0.090449211  0.052220876  0.041512691
    -5.527964178  3.191571606  8.029673056    -0.090449211  0.052220876  0.041512691
     0.000000000 -6.383143213  8.029673056     0.000000000 -0.104441753  0.041512691

  length of vectors
    10.257688173 10.257688173 10.257688173     0.112389427  0.112389427  0.112389427


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.699E+02 -.736E+01 -.247E+02   -.734E+02 0.672E+01 0.265E+02   0.276E+01 0.421E+01 0.121E+00   -.195E-02 0.360E-03 -.325E-03
   -.374E+02 0.191E+02 -.200E+02   0.385E+02 -.218E+02 0.204E+02   -.158E+01 0.451E+01 -.142E+01   -.170E-03 -.474E-03 -.219E-02
   -.268E+02 -.365E+02 -.255E+02   0.284E+02 0.390E+02 0.254E+02   -.783E+00 -.257E+01 -.638E+00   0.860E-03 -.105E-02 0.187E-02
   0.818E+01 0.281E+01 0.362E+02   -.880E+01 -.397E+01 -.396E+02   0.281E+01 -.470E-01 0.320E+01   0.513E-02 0.925E-03 0.771E-04
   -.286E+02 -.342E+02 0.198E+02   0.291E+02 0.361E+02 -.207E+02   -.203E+01 -.399E+01 0.307E+00   -.425E-03 0.296E-02 -.675E-03
   -.279E+02 0.385E+02 0.624E+01   0.292E+02 -.420E+02 -.646E+01   -.275E+00 0.182E+01 -.497E-01   0.150E-02 0.479E-03 -.235E-02
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 -----------------------------------------------------------------------------------------------
   -.177E+01 -.350E+01 0.723E+01   0.448E-12 -.604E-13 -.551E-13   0.179E+01 0.346E+01 -.725E+01   0.281E-02 0.318E-01 0.251E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.97678      1.34141      4.06111        -0.687507      3.575901      1.917674
      3.48061      3.17455     12.38236        -0.531685      1.793761     -0.971412
      0.81149     -1.65914      4.30651         0.810015     -0.021799     -0.703341
      0.78990     -1.52265     19.60678         2.192878     -1.204227     -0.186995
     -1.83709      0.02250     19.81218        -1.529755     -2.165218     -0.562446
      0.71818      1.66161     19.96118         1.018165     -1.682258     -0.274401
     -0.87878     -1.76209     19.50924         1.041456     -0.055077      3.303759
      1.59147      0.04138     19.58080         1.170664      0.867484      1.303726
      4.44523     -1.66353     11.83413         0.591567      2.909002      0.362450
     -1.04689      1.64203      4.45139         0.945801     -0.817557     -1.846490
      1.70276     -0.12173      3.98883         2.577299     -0.966611      2.067793
      4.21331      1.70867     12.16923         2.657644     -3.403472      0.562773
      2.19591     -3.73842     11.07463        -2.390462      2.156008     -0.049156
      2.05699      3.55717     11.16875        -0.496876     -1.830995     -0.422609
     -4.09614     -0.14651     11.19136        -0.323060      3.026138     -1.224081
      1.87765      3.27912     13.04482         2.055800      1.687810     -2.245195
      2.09069     -3.60849     12.83408         1.754555      0.290402     -0.094804
     -4.00418     -0.16757     12.92269        -2.065769      0.553760     -0.008517
     -1.95510      3.46811     12.94128         2.733423     -3.394226     -0.794454
     -1.69760     -3.22728     12.94708        -2.369651     -2.661590     -1.038837
      3.97979      0.00158     13.02234         0.104211     -1.410804     -0.478008
     -1.88204     -3.60992     11.20901        -0.262500      1.073350      0.012107
     -2.02204      3.31810     11.14523        -1.656863     -0.325908     -0.519534
      3.90095      0.25059     11.09528         0.829483     -0.156964      1.146101
      1.54134      2.05867     10.19574         0.009524      3.534978      0.253735
     -2.68964      0.39990     10.15055        -1.490380     -1.641309     -0.548094
      1.31744     -2.64497     10.08075        -1.842733      1.982542     -0.237759
      1.73317     -2.00163     13.84822        -1.025167     -2.533569      2.610855
     -2.78341     -0.31799     14.00175         3.985665     -1.264959      1.810869
      0.94300      2.40466     13.93775        -1.516203     -1.229987      2.502911
     -1.65316     -2.04272     14.07209        -0.678266     -2.478219     -1.435598
      2.70917     -0.40550     14.11991        -1.420160      0.228631      0.239858
     -0.88540      2.36351     14.04252        -1.292809      1.806711     -0.291329
     -1.86502      1.99698     10.07568         2.078263      2.149316      1.133554
      2.37359      0.47423     10.34136         3.577453     -0.688625     -2.208415
     -1.17359     -2.39619     10.18109         1.739415     -1.183496     -1.350374
      1.30955      2.30114      8.23669        -1.503915      2.046505      1.394661
     -2.74253     -0.17017      8.45374        -0.304427     -0.538495     -1.969017
      0.92931     -0.43037      7.81919         1.201771     -0.575803     -0.477997
      1.25419     -2.61537     15.60545         0.106417      2.602897     -0.285845
     -2.43084      0.02936     15.86106        -3.331993      1.506667     -0.745387
      1.55255      2.05668     15.77358        -0.702110      3.380848     -0.855262
     -1.25103     -2.57245     15.62950         1.360163      3.571192     -0.038033
      2.89758     -0.22703     15.93468        -1.633146     -0.166761     -1.659951
     -1.46180      2.33863     15.90720         0.163618      0.328544     -0.873853
     -1.17562      2.44418      8.30118        -0.330301     -3.280648      0.852112
      2.64248      0.08627      8.48881         1.597066     -2.465827     -0.708183
     -1.49119     -2.33300      8.10436         3.735064      1.510084      2.936387
      0.51696      5.65043     14.71220         3.859945      1.282662      0.056061
     -0.03035     -5.31949      6.86998         0.796189     -0.624203     -2.598065
      4.41084      2.59084      6.56151         1.344248      0.927560      2.421175
      0.86399      0.45301      1.63387        -0.396208     -0.515054     -3.987829
      5.48220      2.13784      9.37689        -0.175499      0.859775      4.869279
      4.59892      3.63407      9.42459         1.056375      1.727663      1.044733
     -4.24894      2.07668      8.45040         3.625655      2.805339     -0.983473
      0.23894     -4.67018      8.45924        -1.586393     -1.959624      0.718787
      3.98963      2.35511      8.51208         3.194603      1.209484     -1.594099
     -4.08412     -2.50496     15.59724         1.038233     -0.020338      1.492169
     -0.13714      4.71962     15.98844        -1.612106     -0.028671     -3.787476
      4.20919     -2.39650     15.84195        -2.796990      0.241255     -0.455335
      1.68976      4.92539     13.13195        -2.862088      3.681748      1.430801
      0.16247     -4.14450      5.65019        -1.182276     -1.668355     -2.414152
     -1.70201      5.15350     13.05934        -1.767464      1.703699      1.920757
     -3.49078     -2.11751     18.66545        -1.035284     -2.308227      0.567640
     -0.08560     -1.96237      2.89704        -0.580138     -1.389014     -1.771056
      3.58349      4.10426     10.62185         0.188972      2.009075      2.655040
     -2.50343      1.50864      8.68982        -6.001424      0.014970     -1.116611
      1.62663     -2.20943      8.16792         0.465546     -1.592679      1.674712
      2.69720      1.77887      9.06505        -1.982810     -2.696694     -0.773295
     -2.58729     -1.58606     15.37170        -2.682600     -1.129422      1.085302
      0.01146      3.25033     15.62966         0.492359     -6.098922     -2.667302
      2.69293     -1.75933     15.37208         0.583550      0.586043      0.581264
      2.29715     -0.98539     18.34369        -2.169930     -2.291632      1.102702
     -0.11524      2.43635     18.36074        -0.248493      1.181482      4.246514
     -1.95908     -1.27795     18.41176        -0.897005     -0.291997     -0.455335
      2.33378      1.03599      5.55212        -2.275901      2.651260      0.433515
     -0.01949     -2.49725      5.70875         0.595782      0.748177     -2.205963
     -2.37343      1.34006      5.73302         1.250042     -0.973279     -2.784946
      1.59315     -1.10199     16.82277         2.974195      0.949995     -0.499496
      0.05366      1.92496     16.84902        -0.711601     -0.490729     -1.461582
     -1.42712     -1.08926     16.87940        -0.937381      0.433134     -2.520459
      1.89393      1.16235      7.22433        -1.319698     -3.422293      0.098770
      0.23880     -2.04409      7.23056        -2.414388      1.747844      1.211471
     -1.84949      0.97217      7.18986         1.929118     -0.099550      2.426607
     -0.07062      0.20283      9.26881        -0.340120     -5.202664     -3.044124
      0.08736      1.09743      7.72901        -1.358221      0.530885      0.220504
     -0.86836     -0.38871      7.78410        -0.529958     -1.928403      0.063577
      0.98804      0.59834     16.16528         0.154321     -2.928349      1.010731
      0.14911     -1.07910     16.14573        -1.681306     -2.071604      1.469783
     -0.83340      0.51324     16.09354         0.403074     -0.349861      4.190461
      1.49434     -0.97505      9.35365         0.238838      2.678757      2.973762
     -0.13659      1.78681      9.55129         1.505061      0.529306      0.674539
     -1.47207     -0.90046      9.43503         0.260253      1.272739      1.540256
      1.39740      0.79531     14.47905         2.938347      0.420167     -0.404495
      0.09967     -1.92764     14.29515        -0.887361      1.671053      2.039929
     -1.39583      0.76829     14.64727        -1.189767      0.765281     -3.924066
      0.02358      1.00029     13.39218         0.251740     -0.907283      0.813132
     -0.97316     -0.76140     13.52438         1.957312      4.143263     -2.095089
     -0.02787     -1.31758     10.87905        -1.776584     -2.011705     -1.697101
     -1.19198      0.54992     10.74601         3.102753     -1.304798      1.060618
      0.80292      0.66345     10.54470        -2.172579     -0.470277      3.828610
      0.13456     -0.10909     14.88194        -1.578879      0.147717     -3.383607
     -0.01883     -0.17759     12.04039        -1.904466      2.911911      0.223066
      0.06308     -3.01600      8.75168         0.019638     -1.375143     -0.141680
     -0.00829      5.14137     13.10508         0.817985     -0.029311      0.701700
      2.68269     -1.48209     12.68246         1.583886      1.653135     -2.220796
      1.41305     -1.02160     11.69573         1.798852      0.247593     -1.185832
 -----------------------------------------------------------------------------------
    total drift:                                0.023600     -0.008985     -0.019346


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -682.80847704 eV

  energy  without entropy=     -682.77796918  energy(sigma->0) =     -682.79830776
 
 d Force = 0.7562131E-01[-0.200E+01, 0.215E+01]  d Energy = 0.8550342E-01-0.988E-02
 d Force = 0.1183376E+02[ 0.443E+01, 0.192E+02]  d Ewald  = 0.1184676E+02-0.130E-01


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


    POTLOK:  cpu time    0.20: real time    0.20


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


scaling velocities: factor=    0.9991

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -682.808477  see above
  kinetic energy EKIN   =        30.143615
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -652.664862 eV

  maximum distance moved by ions :      0.10E-01

    WAVPRE:  cpu time    0.51: real time    0.51
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.64: real time    0.64
 Prediction of Wavefunctions ALPHA= 1.893 BETA=-0.960
     LOOP+:  cpu time   28.57: real time   28.57


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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.50: real time    6.49
       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    6.86: real time    6.86

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2882104E+00  (-0.2935976E+00)
 number of electron     321.0000006 magnetization 
 augmentation part       -1.5216516 magnetization 

 Broyden mixing:
  rms(total) = 0.82400E-01    rms(broyden)= 0.81762E-01
  rms(prec ) = 0.99383E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8227.56939583
  -Hartree energ DENC   =     -1449.03140165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.98416303
  PAW double counting   =     28715.15971450   -28631.83873308
  entropy T*S    EENTRO =        -0.02234664
  eigenvalues    EBANDS =      -415.28997010
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.52028018 eV

  energy without entropy =     -682.49793355  energy(sigma->0) =     -682.51283131


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.91: real time    0.91
  RMM-DIIS:  cpu time    3.26: real time    3.25
    ORTHCH:  cpu time    0.11: real time    0.11
       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    4.64: real time    4.64

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1191018E+00  (-0.1248422E+00)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5379821 magnetization 

 Broyden mixing:
  rms(total) = 0.46745E-01    rms(broyden)= 0.46575E-01
  rms(prec ) = 0.55370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  0.7450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8227.56939583
  -Hartree energ DENC   =     -1448.89737567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.97153436
  PAW double counting   =     28727.78481286   -28644.47846896
  entropy T*S    EENTRO =        -0.02288310
  eigenvalues    EBANDS =      -415.51529526
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.63938201 eV

  energy without entropy =     -682.61649891  energy(sigma->0) =     -682.63175431


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.92: real time    0.92
  RMM-DIIS:  cpu time    3.23: real time    3.23
    ORTHCH:  cpu time    0.10: real time    0.10
       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    4.61: real time    4.61

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.3429266E-03  (-0.7990680E-03)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5382436 magnetization 

 Broyden mixing:
  rms(total) = 0.31782E-01    rms(broyden)= 0.31769E-01
  rms(prec ) = 0.36612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4938
  1.1120  1.8756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8227.56939583
  -Hartree energ DENC   =     -1448.90181259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.97233299
  PAW double counting   =     28732.91629488   -28649.61029492
  entropy T*S    EENTRO =        -0.02308738
  eigenvalues    EBANDS =      -415.51076583
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.63903908 eV

  energy without entropy =     -682.61595170  energy(sigma->0) =     -682.63134329


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.89: real time    0.89
  RMM-DIIS:  cpu time    3.11: real time    3.11
    ORTHCH:  cpu time    0.11: real time    0.11
       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    4.46: real time    4.46

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.4479410E-03  (-0.1131762E-03)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5382678 magnetization 

 Broyden mixing:
  rms(total) = 0.82038E-02    rms(broyden)= 0.82007E-02
  rms(prec ) = 0.99156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3820
  2.2040  1.0995  0.8424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8227.56939583
  -Hartree energ DENC   =     -1448.94847548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.97692317
  PAW double counting   =     28738.64257977   -28655.33769397
  entropy T*S    EENTRO =        -0.02338542
  eigenvalues    EBANDS =      -415.46683296
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.63859114 eV

  energy without entropy =     -682.61520572  energy(sigma->0) =     -682.63079600


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




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


    POTLOK:  cpu time    0.16: real time    0.16
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.93: real time    0.93
  RMM-DIIS:  cpu time    2.49: real time    2.49
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.72: real time    3.72

 eigenvalue-minimisations  :   703
 total energy-change (2. order) : 0.1211314E-04  (-0.4257751E-05)
 number of electron     321.0000007 magnetization 
 augmentation part       -1.5382678 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8227.56939583
  -Hartree energ DENC   =     -1448.95361283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.97842156
  PAW double counting   =     28740.08317149   -28656.77860378
  entropy T*S    EENTRO =        -0.02340756
  eigenvalues    EBANDS =      -415.46284166
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.63857903 eV

  energy without entropy =     -682.61517147  energy(sigma->0) =     -682.63077651


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -27.3984       2 -26.4201       3 -26.3521       4 -26.9641       5 -27.5734
       6 -26.6662       7 -27.7329       8 -27.0632       9 -27.3607      10 -26.9606
      11 -27.0471      12 -27.0700      13 -26.6287      14 -26.6976      15 -26.7185
      16 -26.6779      17 -27.9299      18 -26.3061      19 -26.7480      20 -27.3038
      21 -27.2704      22 -26.5820      23 -26.7200      24 -26.9227      25 -27.1951
      26 -27.3856      27 -28.1646      28 -27.3993      29 -27.5865      30 -26.7797
      31 -26.7118      32 -26.9109      33 -26.8164      34 -27.2762      35 -27.4275
      36 -27.0989      37 -27.5216      38 -27.7318      39 -28.7023      40 -27.6541
      41 -27.4752      42 -27.1368      43 -27.3555      44 -27.6208      45 -27.7958
      46 -27.7678      47 -27.5547      48 -28.1961      49 -27.2303      50 -26.2723
      51 -27.7975      52 -26.5558      53 -26.0373      54 -25.8525      55 -26.8642
      56 -26.5593      57 -26.3112      58 -26.8289      59 -25.9138      60 -26.2482
      61 -27.3323      62 -26.6407      63 -27.1885      64 -26.5218      65 -26.1707
      66 -26.2334      67 -26.7937      68 -27.8008      69 -26.9234      70 -26.5389
      71 -26.6760      72 -26.6781      73 -26.8170      74 -26.8047      75 -26.6834
      76 -26.9168      77 -26.2083      78 -26.5932      79 -26.6863      80 -26.6292
      81 -26.9733      82 -27.3092      83 -27.0878      84 -27.2396      85 -28.6763
      86 -28.9333      87 -28.8925      88 -28.3137      89 -27.8456      90 -28.1100
      91 -28.7394      92 -28.6850      93 -28.1634      94 -26.9260      95 -28.0519
      96 -27.8275      97 -28.6274      98 -28.7009      99 -29.1500     100 -29.1347
     101 -29.1731     102 -27.8864     103 -27.5096     104 -26.7882     105 -29.1810
     106 -28.1906     107 -28.7401
 
 
 
 E-fermi :   5.0980     XC(G=0): -11.0678     alpha+bet :-13.9717


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.3418      2.00000
      2     -11.8285      2.00000
      3     -10.0693      2.00000
      4      -9.9292      2.00000
      5      -9.8062      2.00000
      6      -9.6511      2.00000
      7      -9.5938      2.00000
      8      -9.3999      2.00000
      9      -9.1930      2.00000
     10      -8.6717      2.00000
     11      -8.3335      2.00000
     12      -8.1786      2.00000
     13      -7.7783      2.00000
     14      -7.5648      2.00000
     15      -7.4909      2.00000
     16      -7.3700      2.00000
     17      -7.2866      2.00000
     18      -7.0559      2.00000
     19      -6.9638      2.00000
     20      -6.6580      2.00000
     21      -6.5172      2.00000
     22      -6.3956      2.00000
     23      -6.3261      2.00000
     24      -6.0472      2.00000
     25      -6.0029      2.00000
     26      -5.9168      2.00000
     27      -5.7860      2.00000
     28      -5.7004      2.00000
     29      -5.5392      2.00000
     30      -5.4365      2.00000
     31      -5.2952      2.00000
     32      -5.0776      2.00000
     33      -5.0236      2.00000
     34      -4.8956      2.00000
     35      -4.7723      2.00000
     36      -4.6757      2.00000
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    160       4.7161      2.01527
    161       5.0942      1.03317
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    200       9.6936     -0.00000
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    350      18.1234      0.00000
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    480      24.9583      0.00000
    481      25.0583      0.00000
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    483      25.1311      0.00000
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    488      25.5044      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
  6.259   9.519   0.003  -0.004   0.009   0.005  -0.006   0.014
  9.519  14.468   0.004  -0.006   0.013   0.007  -0.009   0.020
  0.003   0.004  -2.105  -0.000  -0.001  -3.559  -0.000  -0.001
 -0.004  -0.006  -0.000  -2.107  -0.001  -0.000  -3.561  -0.001
  0.009   0.013  -0.001  -0.001  -2.103  -0.001  -0.001  -3.555
  0.005   0.007  -3.559  -0.000  -0.001  -5.818  -0.001  -0.001
 -0.006  -0.009  -0.000  -3.561  -0.001  -0.001  -5.819  -0.002
  0.014   0.020  -0.001  -0.001  -3.555  -0.001  -0.002  -5.808
 total augmentation occupancy for first ion, spin component:           1
  2.878  -0.649  -0.442  -0.115   0.486   0.132   0.046  -0.209
 -0.649   0.173   0.091   0.050  -0.250  -0.030  -0.019   0.084
 -0.442   0.091   2.595   0.096  -0.371  -0.653  -0.031   0.084
 -0.115   0.050   0.096   2.057  -0.257  -0.032  -0.525   0.076
  0.486  -0.250  -0.371  -0.257   2.599   0.085   0.076  -0.649
  0.132  -0.030  -0.653  -0.032   0.085   0.170   0.010  -0.021
  0.046  -0.019  -0.031  -0.525   0.076   0.010   0.138  -0.023
 -0.209   0.084   0.084   0.076  -0.649  -0.021  -0.023   0.171


------------------------ 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    1.66: real time    1.66
    FORCOR:  cpu time    0.31: real time    0.31
    FORHAR:  cpu time    0.17: real time    0.17
    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 :      850.00
      direct lattice vectors                 reciprocal lattice vectors
     5.527964178  3.191571606  8.029673056     0.090449211  0.052220876  0.041512691
    -5.527964178  3.191571606  8.029673056    -0.090449211  0.052220876  0.041512691
     0.000000000 -6.383143213  8.029673056     0.000000000 -0.104441753  0.041512691

  length of vectors
    10.257688173 10.257688173 10.257688173     0.112389427  0.112389427  0.112389427


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.655E+02 -.575E+01 -.237E+02   -.690E+02 0.488E+01 0.254E+02   0.315E+01 0.382E+01 0.669E-01   -.275E-02 0.282E-02 -.816E-03
   -.348E+02 0.157E+02 -.232E+02   0.355E+02 -.180E+02 0.237E+02   -.195E+01 0.505E+01 -.109E+01   -.237E-03 0.135E-03 -.277E-02
   -.257E+02 -.374E+02 -.188E+02   0.270E+02 0.401E+02 0.186E+02   -.958E+00 -.246E+01 -.120E+01   0.838E-03 -.177E-02 0.351E-02
   0.146E+02 0.294E+01 0.371E+02   -.156E+02 -.416E+01 -.408E+02   0.210E+01 -.517E+00 0.273E+01   0.634E-02 0.143E-02 -.589E-03
   -.294E+02 -.291E+02 0.198E+02   0.302E+02 0.309E+02 -.205E+02   -.227E+01 -.459E+01 0.378E+00   -.198E-02 0.471E-02 -.601E-03
   -.269E+02 0.373E+02 0.409E+01   0.283E+02 -.407E+02 -.452E+01   -.646E+00 0.189E+01 0.834E-01   0.157E-02 -.130E-02 -.267E-02
   -.378E+02 0.183E+02 0.252E+02   0.401E+02 -.191E+02 -.281E+02   -.164E+01 0.763E+00 0.585E+01   0.391E-02 -.520E-03 -.162E-03
   -.388E+01 -.546E+02 -.350E+01   0.177E+01 0.590E+02 0.265E+01   0.321E+01 -.300E+01 0.258E+01   0.278E-02 -.894E-03 -.161E-02
   -.105E+02 0.914E+01 0.171E+02   0.123E+02 -.106E+02 -.182E+02   -.102E+01 0.483E+01 0.163E+01   -.110E-02 -.757E-04 -.279E-02
   -.530E+02 0.105E+02 -.106E+02   0.556E+02 -.109E+02 0.108E+02   -.206E+01 -.146E+00 -.205E+01   -.229E-02 0.145E-02 0.130E-04
   0.213E+02 0.476E+02 -.223E+02   -.239E+02 -.517E+02 0.241E+02   0.490E+01 0.350E+01 0.183E+00   0.261E-02 0.571E-03 0.112E-02
   -.117E+01 -.226E+02 -.318E+02   -.286E+00 0.254E+02 0.315E+02   0.470E+01 -.748E+01 0.677E+00   -.583E-02 0.139E-02 -.281E-02
   0.366E+02 -.298E+02 0.102E+02   -.394E+02 0.330E+02 -.118E+02   -.855E+00 -.279E+00 0.124E+01   -.175E-02 0.244E-02 0.114E-02
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 -----------------------------------------------------------------------------------------------
   -.326E+01 -.198E+01 0.883E+01   0.142E-13 0.711E-13 -.112E-12   0.328E+01 0.195E+01 -.884E+01   0.139E-02 0.305E-01 -.241E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.96301      1.35656      4.06986        -0.341632      2.945829      1.780310
      3.49335      3.17199     12.35580        -1.264245      2.777436     -0.567195
      0.84609     -1.68192      4.32543         0.371872      0.156921     -1.392582
      0.82451     -1.51090     19.63621         1.159525     -1.740019     -0.973434
     -1.85490      0.06276     19.82593        -1.413414     -2.818721     -0.388977
      0.74455      1.63984     19.94718         0.743257     -1.564179     -0.351471
     -0.86595     -1.75608     19.50411         0.664343      0.036953      2.926244
      1.62073      0.01654     19.56325         1.099158      1.477655      1.723741
     -1.06179      1.50689     19.83697         0.765234      3.372939      0.550322
     -1.00247      1.63317      4.46311         0.537705     -0.518570     -1.838581
      1.72780     -0.12973      4.00142         2.252102     -0.611000      2.013137
      4.17735      1.74436     12.14113         3.241485     -4.687433      0.405492
      2.22182     -3.74855     11.10171        -3.605141      2.924783     -0.339640
      2.03278      3.57059     11.11243        -0.181005     -1.863155      0.228887
     -4.07556     -0.16278     11.17737        -0.662676      2.744387     -0.881245
      1.87674      3.27727     13.03203         1.905425      1.821967     -1.904467
      2.12690     -3.56719     12.83797         1.572175     -0.040980      0.138809
     -4.02596     -0.19476     12.93493        -2.168663      0.732622     -0.439501
     -1.96222      3.40012     12.91944         1.958659     -1.791529      0.040843
     -1.68403     -3.21292     12.96978        -2.405974     -3.021884     -1.368696
      3.99456     -0.00974     13.01891        -0.373904     -1.188896     -0.254968
     -1.90264     -3.64160     11.22607         0.405139      1.925253      0.059885
     -2.06522      3.30356     11.17389        -1.054992     -0.402377     -1.177104
      3.89533      0.24957     11.09157         0.667012     -0.177702      1.293154
      1.53691      2.06898     10.19201        -0.167476      3.568391      0.545432
     -2.69669      0.32613     10.12264        -0.587884     -0.782239     -0.103100
      1.28460     -2.65783     10.08693        -1.696012      1.893332     -0.147200
      1.71301     -2.01744     13.85950        -0.081929     -2.108444      2.027176
     -2.81989     -0.25480     14.01158         4.374215     -1.641769      1.884691
      0.94193      2.39535     13.95497        -0.848523     -0.421252      2.017895
     -1.70016     -2.03789     14.10602         1.156492     -2.134122     -3.581026
      2.65996     -0.38138     14.12589        -0.459110     -0.322730     -0.023813
     -0.85841      2.37042     14.03250        -1.555730      1.505169     -0.482471
     -1.84187      2.01901     10.05716         2.026734      1.285622      1.684041
      2.36667      0.48892     10.34738         3.575945     -0.724616     -2.356352
     -1.20114     -2.37636     10.18008         1.995470     -2.291303     -0.533696
      1.30091      2.28307      8.26688        -1.810006      2.165073      0.306444
     -2.72273     -0.18376      8.40306         0.029231     -0.086874     -1.305519
      0.93915     -0.43203      7.82039         0.992175     -0.320165     -0.699266
      1.26763     -2.63341     15.58082         0.204439      2.453799      0.109010
     -2.46895      0.02611     15.87936        -2.626386      1.359518     -1.292860
      1.55771      2.09010     15.76792        -1.194204      2.896485     -1.108842
     -1.29770     -2.56349     15.62208         2.053504      3.825740      0.052233
      2.88224     -0.20250     15.93873        -1.421526     -0.146718     -1.688885
     -1.45187      2.32103     15.94820         0.065537      0.491230     -1.290400
     -1.13104      2.49464      8.28582        -0.808136     -5.038266      1.902847
      2.68052      0.12037      8.47435         1.017604     -2.814496     -0.207712
     -1.50839     -2.28537      8.10848         3.541284      0.984779      2.684814
      0.52446      5.64396     14.69811         3.653106      1.408014      0.457667
     -0.06706     -5.26872      6.86207         1.998413     -1.518893     -1.976463
      4.39877      2.54054      6.59911         1.633036      1.041253      2.164707
      0.83236      0.44382      1.60173         0.493690     -0.365709     -3.144103
      5.47926      2.10230      9.40612         0.407727      1.317500      3.765760
      4.60454      3.66418      9.39612         0.766858      1.321529      2.272270
     -4.18046      2.06158      8.44929         1.333307      2.843701     -0.722809
      0.23820     -4.68065      8.48213        -1.513491     -1.937220      0.274148
      4.01242      2.38086      8.50260         1.758315      0.002970     -1.183637
     -4.05689     -2.55226     15.58697         0.087056      0.453899      1.298624
     -0.12380      4.69231     15.99448        -0.893826      0.299096     -3.565519
      4.23776     -2.39880     15.84736        -3.584914      0.441775     -0.576073
      1.68277      4.95286     13.09717        -1.463442      2.996908      2.247920
      0.11304     -4.14400      5.67917        -0.711037     -0.832174     -3.191913
     -1.68801      5.14004     13.05753        -1.983490      1.374734      1.880278
     -3.51007     -2.09773     18.64710        -1.491915     -2.853497      0.767965
     -0.13316     -1.99195      2.88892         0.216770     -1.013813     -1.372613
      3.58702      4.11415     10.66858         0.885036      1.763984      1.542484
     -2.50735      1.50937      8.71038        -5.271533      0.117607     -1.465473
      1.59128     -2.24160      8.15270         1.640642     -1.442728      2.731495
      2.66670      1.80214      9.06830         0.141172     -2.591047     -1.258671
     -2.57322     -1.61103     15.33351        -4.403034      0.372392      2.507506
      0.03369      3.21829     15.59867         0.171344     -5.281694     -2.481952
      2.70938     -1.76107     15.38711         0.274961      0.798382      0.361098
      2.30712     -0.99125     18.35505        -2.507412     -2.484206      0.119052
     -0.12343      2.43352     18.36017        -0.170098      1.131990      4.076558
     -2.01280     -1.28259     18.40943         0.630262     -0.551418     -0.405104
      2.32430      1.05334      5.56489        -1.290710      1.991155     -0.374206
     -0.00330     -2.47695      5.68597         0.574369      0.467847     -1.531421
     -2.34064      1.35806      5.74943         0.258360     -0.755326     -3.881145
      1.58831     -1.07642     16.78976         2.921997      0.669434      0.359366
      0.01988      1.92157     16.83561        -0.032339     -0.526194     -0.942990
     -1.45513     -1.09493     16.87328        -0.928515      0.428031     -2.293675
      1.90067      1.10990      7.21270        -1.905910     -2.446504      0.768652
      0.31759     -2.05821      7.23122        -4.204245      1.744115     -0.365874
     -1.86937      0.99902      7.19714         2.420849     -0.470693      2.989063
     -0.05017      0.21676      9.27199        -0.392886     -5.444525     -3.033872
      0.03810      1.12137      7.72137        -0.538548     -0.059162      0.313804
     -0.87544     -0.38666      7.84408        -0.545289     -1.688859     -0.572986
      1.00170      0.62291     16.14544        -0.035726     -3.082103      1.853344
      0.11052     -1.08328     16.15131        -0.857694     -1.644879      0.774420
     -0.84229      0.49235     16.09514        -0.059146      0.122625      3.527064
      1.46059     -0.98986      9.32773         0.601059      2.826449      3.197815
     -0.11199      1.79474      9.57269         0.842861      0.866594      0.237438
     -1.51244     -0.96401      9.43123         0.467076      2.696735      1.309595
      1.36842      0.76793     14.50425         5.260164      2.150021     -1.352424
      0.10912     -1.92733     14.34890        -1.736801      2.018126      1.586399
     -1.38888      0.79679     14.60843        -1.357137      0.243306     -2.771003
      0.09551      1.00343     13.38806        -0.836006     -1.063727      0.419130
     -0.97438     -0.75770     13.52415         1.878543      3.566571     -1.756548
      0.01429     -1.30930     10.88927        -1.699057     -3.184467     -2.708115
     -1.16006      0.48217     10.75952         1.728552     -0.572877      0.319761
      0.79550      0.68335     10.58576        -1.949963     -0.579448      3.247685
      0.15312     -0.03044     14.87854        -4.007411     -2.853390     -2.364039
     -0.00730     -0.17119     11.97702        -1.852274      3.481660      2.364924
      0.02251     -3.02013      8.71851         0.481768     -1.435988      0.242844
      0.00036      5.13502     13.11958         0.375152     -0.019126      0.465768
      2.70183     -1.45256     12.68551         1.429339      1.310749     -1.313697
      1.44379     -0.99988     11.73316         1.265929      0.343176     -1.522943
 -----------------------------------------------------------------------------------
    total drift:                                0.021016     -0.000893     -0.008259


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -682.63857903 eV

  energy  without entropy=     -682.61517147  energy(sigma->0) =     -682.63077651
 
 d Force =-0.1820172E+00[-0.234E+01, 0.198E+01]  d Energy =-0.1698980E+00-0.121E-01
 d Force = 0.8625442E+01[ 0.807E+00, 0.164E+02]  d Ewald  = 0.8626640E+01-0.120E-02


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


    POTLOK:  cpu time    0.20: real time    0.20


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


scaling velocities: factor=    1.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -682.638579  see above
  kinetic energy EKIN   =        30.143615
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -652.494964 eV

  maximum distance moved by ions :      0.10E-01

    WAVPRE:  cpu time    0.53: real time    0.53
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.65: real time    0.65
 Prediction of Wavefunctions ALPHA= 1.908 BETA=-0.973
     LOOP+:  cpu time   28.15: real time   28.15


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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.14: real time    6.14
       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    6.49: real time    6.49

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.5209763E+00  (-0.3154254E+00)
 number of electron     321.0000004 magnetization 
 augmentation part       -1.5358989 magnetization 

 Broyden mixing:
  rms(total) = 0.86261E-01    rms(broyden)= 0.85650E-01
  rms(prec ) = 0.10534E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8232.89545298
  -Hartree energ DENC   =     -1444.75258883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.89529183
  PAW double counting   =     28741.02250998   -28657.71807467
  entropy T*S    EENTRO =        -0.02311062
  eigenvalues    EBANDS =      -413.73387917
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.11761488 eV

  energy without entropy =     -682.09450425  energy(sigma->0) =     -682.10991133


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.86: real time    0.86
  RMM-DIIS:  cpu time    3.44: real time    3.44
    ORTHCH:  cpu time    0.10: real time    0.10
       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    4.76: real time    4.77

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1164565E+00  (-0.1250622E+00)
 number of electron     321.0000004 magnetization 
 augmentation part       -1.5488531 magnetization 

 Broyden mixing:
  rms(total) = 0.49794E-01    rms(broyden)= 0.49637E-01
  rms(prec ) = 0.58913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  0.7489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8232.89545298
  -Hartree energ DENC   =     -1444.41299044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.87634013
  PAW double counting   =     28745.81502828   -28662.51779869
  entropy T*S    EENTRO =        -0.02350335
  eigenvalues    EBANDS =      -414.16338388
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.23407133 eV

  energy without entropy =     -682.21056798  energy(sigma->0) =     -682.22623688


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.93: real time    0.93
  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    4.55: real time    4.55

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.7332084E-03  (-0.7909232E-03)
 number of electron     321.0000004 magnetization 
 augmentation part       -1.5490054 magnetization 

 Broyden mixing:
  rms(total) = 0.33235E-01    rms(broyden)= 0.33223E-01
  rms(prec ) = 0.38119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4810
  1.1260  1.8361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8232.89545298
  -Hartree energ DENC   =     -1444.37496729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.87498513
  PAW double counting   =     28744.61396432   -28661.31502123
  entropy T*S    EENTRO =        -0.02351939
  eigenvalues    EBANDS =      -414.20101628
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.23333813 eV

  energy without entropy =     -682.20981874  energy(sigma->0) =     -682.22549833


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




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


    POTLOK:  cpu time    0.14: real time    0.14
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.86: real time    0.86
  RMM-DIIS:  cpu time    2.99: real time    2.98
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.30: real time    4.30

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.5845192E-03  (-0.1171037E-03)
 number of electron     321.0000004 magnetization 
 augmentation part       -1.5491320 magnetization 

 Broyden mixing:
  rms(total) = 0.88406E-02    rms(broyden)= 0.88381E-02
  rms(prec ) = 0.10397E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3823
  2.1766  1.1191  0.8513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8232.89545298
  -Hartree energ DENC   =     -1444.38625591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.87723181
  PAW double counting   =     28741.08153156   -28657.78083361
  entropy T*S    EENTRO =        -0.02335430
  eigenvalues    EBANDS =      -414.19330977
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.23275361 eV

  energy without entropy =     -682.20939931  energy(sigma->0) =     -682.22496884


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.91: real time    0.91
  RMM-DIIS:  cpu time    2.58: real time    2.58
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.78: real time    3.78

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.1246985E-04  (-0.5216710E-05)
 number of electron     321.0000004 magnetization 
 augmentation part       -1.5491320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8232.89545298
  -Hartree energ DENC   =     -1444.38477290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.87800675
  PAW double counting   =     28740.28157787   -28656.98045515
  entropy T*S    EENTRO =        -0.02337327
  eigenvalues    EBANDS =      -414.19596106
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.23274114 eV

  energy without entropy =     -682.20936787  energy(sigma->0) =     -682.22495005


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -27.4339       2 -26.3654       3 -26.3284       4 -26.9182       5 -27.5755
       6 -26.6605       7 -27.8583       8 -26.9401       9 -27.3463      10 -26.9981
      11 -26.9916      12 -27.0932      13 -26.6919      14 -26.7040      15 -26.6739
      16 -26.8174      17 -27.8279      18 -26.2548      19 -26.8236      20 -27.3288
      21 -27.2804      22 -26.5507      23 -26.6714      24 -26.8552      25 -27.1666
      26 -27.3466      27 -28.2138      28 -27.4271      29 -27.6113      30 -26.8183
      31 -26.7138      32 -26.9818      33 -26.8026      34 -27.2254      35 -27.4168
      36 -27.1360      37 -27.5718      38 -27.7080      39 -28.6266      40 -27.6550
      41 -27.5467      42 -27.1704      43 -27.2969      44 -27.6506      45 -27.8346
      46 -27.8510      47 -27.5774      48 -28.1502      49 -27.2195      50 -26.2927
      51 -27.7919      52 -26.4853      53 -25.9556      54 -25.8508      55 -26.8091
      56 -26.5325      57 -26.2956      58 -26.8773      59 -25.9635      60 -26.1554
      61 -27.3243      62 -26.5819      63 -27.2649      64 -26.6336      65 -25.9835
      66 -26.1781      67 -26.6149      68 -27.6611      69 -26.9130      70 -26.5415
      71 -26.6061      72 -26.7051      73 -26.7834      74 -26.7382      75 -26.7320
      76 -26.9345      77 -26.2079      78 -26.6595      79 -26.6689      80 -26.6417
      81 -27.0244      82 -27.2201      83 -27.0974      84 -27.2265      85 -28.6976
      86 -28.9274      87 -28.8458      88 -28.3402      89 -27.9072      90 -28.1750
      91 -28.6779      92 -28.6091      93 -28.1313      94 -26.9760      95 -27.9897
      96 -27.8273      97 -28.7349      98 -28.8583      99 -29.1726     100 -29.2060
     101 -29.1791     102 -27.9632     103 -27.5697     104 -26.8732     105 -29.1574
     106 -28.2123     107 -28.8106
 
 
 
 E-fermi :   5.0117     XC(G=0): -11.0696     alpha+bet :-13.9717


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.3042      2.00000
      2     -11.8575      2.00000
      3     -10.1229      2.00000
      4      -9.8740      2.00000
      5      -9.7943      2.00000
      6      -9.6788      2.00000
      7      -9.6115      2.00000
      8      -9.3179      2.00000
      9      -9.2003      2.00000
     10      -8.7499      2.00000
     11      -8.3578      2.00000
     12      -8.1512      2.00000
     13      -7.7803      2.00000
     14      -7.5866      2.00000
     15      -7.5584      2.00000
     16      -7.3636      2.00000
     17      -7.2610      2.00000
     18      -7.0112      2.00000
     19      -6.9698      2.00000
     20      -6.6176      2.00000
     21      -6.5292      2.00000
     22      -6.3538      2.00000
     23      -6.2676      2.00000
     24      -6.0276      2.00000
     25      -5.9766      2.00000
     26      -5.8755      2.00000
     27      -5.8040      2.00000
     28      -5.7156      2.00000
     29      -5.4846      2.00000
     30      -5.4739      2.00000
     31      -5.2322      2.00000
     32      -5.0917      2.00000
     33      -5.0235      2.00000
     34      -4.8911      2.00000
     35      -4.7677      2.00000
     36      -4.6989      2.00000
     37      -4.5780      2.00000
     38      -4.5268      2.00000
     39      -4.3654      2.00000
     40      -4.3106      2.00000
     41      -4.1671      2.00000
     42      -4.0563      2.00000
     43      -3.9357      2.00000
     44      -3.8736      2.00000
     45      -3.6044      2.00000
     46      -3.5269      2.00000
     47      -3.4277      2.00000
     48      -3.3046      2.00000
     49      -3.2300      2.00000
     50      -3.1800      2.00000
     51      -3.0335      2.00000
     52      -2.9708      2.00000
     53      -2.8230      2.00000
     54      -2.6896      2.00000
     55      -2.6378      2.00000
     56      -2.5792      2.00000
     57      -2.4824      2.00000
     58      -2.4168      2.00000
     59      -2.3131      2.00000
     60      -2.1257      2.00000
     61      -2.0033      2.00000
     62      -1.9817      2.00000
     63      -1.8704      2.00000
     64      -1.7799      2.00000
     65      -1.6881      2.00000
     66      -1.5788      2.00000
     67      -1.5490      2.00000
     68      -1.4628      2.00000
     69      -1.4095      2.00000
     70      -1.3247      2.00000
     71      -1.2293      2.00000
     72      -1.0749      2.00000
     73      -0.9734      2.00000
     74      -0.9389      2.00000
     75      -0.8658      2.00000
     76      -0.8271      2.00000
     77      -0.6799      2.00000
     78      -0.6508      2.00000
     79      -0.6241      2.00000
     80      -0.5352      2.00000
     81      -0.4508      2.00000
     82      -0.3331      2.00000
     83      -0.1943      2.00000
     84      -0.1709      2.00000
     85      -0.0419      2.00000
     86      -0.0172      2.00000
     87       0.0078      2.00000
     88       0.1120      2.00000
     89       0.1784      2.00000
     90       0.2077      2.00000
     91       0.2516      2.00000
     92       0.3235      2.00000
     93       0.3590      2.00000
     94       0.3786      2.00000
     95       0.4512      2.00000
     96       0.5297      2.00000
     97       0.5897      2.00000
     98       0.6855      2.00000
     99       0.7362      2.00000
    100       0.7959      2.00000
    101       0.8396      2.00000
    102       0.9075      2.00000
    103       0.9609      2.00000
    104       1.0228      2.00000
    105       1.0969      2.00000
    106       1.1238      2.00000
    107       1.1479      2.00000
    108       1.1792      2.00000
    109       1.3193      2.00000
    110       1.3616      2.00000
    111       1.3918      2.00000
    112       1.5012      2.00000
    113       1.5336      2.00000
    114       1.6213      2.00000
    115       1.6483      2.00000
    116       1.6834      2.00000
    117       1.7701      2.00000
    118       1.8417      2.00000
    119       1.9114      2.00000
    120       2.0058      2.00000
    121       2.0677      2.00000
    122       2.0844      2.00000
    123       2.1009      2.00000
    124       2.1683      2.00000
    125       2.2283      2.00000
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    128       2.4354      2.00000
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    134       2.7116      2.00000
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    136       2.8373      2.00000
    137       2.8456      2.00000
    138       2.9540      2.00000
    139       3.0447      2.00000
    140       3.0871      2.00000
    141       3.1798      2.00000
    142       3.1937      2.00000
    143       3.2788      2.00000
    144       3.3576      2.00000
    145       3.4237      2.00000
    146       3.4755      2.00000
    147       3.5524      2.00000
    148       3.6267      2.00000
    149       3.6913      2.00000
    150       3.7202      2.00000
    151       3.8428      2.00000
    152       3.9139      2.00000
    153       3.9503      2.00000
    154       4.0373      2.00000
    155       4.1305      2.00000
    156       4.2323      2.00000
    157       4.3842      2.00003
    158       4.5391      2.00239
    159       4.6545      2.02285
    160       4.6966      2.04047
    161       5.0180      0.94305
    162       5.4236     -0.00880
    163       5.8546     -0.00000
    164       6.1146     -0.00000
    165       6.2310     -0.00000
    166       6.2644     -0.00000
    167       6.3235     -0.00000
    168       6.4816     -0.00000
    169       6.6689     -0.00000
    170       6.7160     -0.00000
    171       6.7496     -0.00000
    172       6.8108     -0.00000
    173       6.9839     -0.00000
    174       7.0505     -0.00000
    175       7.1638     -0.00000
    176       7.2400     -0.00000
    177       7.3833     -0.00000
    178       7.5007     -0.00000
    179       7.5454     -0.00000
    180       7.5790     -0.00000
    181       7.7925     -0.00000
    182       7.8799     -0.00000
    183       7.9471     -0.00000
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    192       9.0275     -0.00000
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    194       9.2356     -0.00000
    195       9.3101     -0.00000
    196       9.3795     -0.00000
    197       9.5332     -0.00000
    198       9.5763     -0.00000
    199       9.6138     -0.00000
    200       9.7304     -0.00000
    201       9.7615     -0.00000
    202       9.8538     -0.00000
    203       9.9053     -0.00000
    204       9.9436     -0.00000
    205      10.0279     -0.00000
    206      10.1025     -0.00000
    207      10.1640     -0.00000
    208      10.2557      0.00000
    209      10.3371      0.00000
    210      10.3751      0.00000
    211      10.4318      0.00000
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    224      11.1677      0.00000
    225      11.3147      0.00000
    226      11.3740      0.00000
    227      11.4283      0.00000
    228      11.5287      0.00000
    229      11.5352      0.00000
    230      11.5830      0.00000
    231      11.6025      0.00000
    232      11.6708      0.00000
    233      11.7479      0.00000
    234      11.7900      0.00000
    235      11.8429      0.00000
    236      11.8798      0.00000
    237      12.0121      0.00000
    238      12.0216      0.00000
    239      12.0765      0.00000
    240      12.1138      0.00000
    241      12.1520      0.00000
    242      12.2293      0.00000
    243      12.3351      0.00000
    244      12.3546      0.00000
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    253      12.8407      0.00000
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    255      12.9087      0.00000
    256      12.9854      0.00000
    257      13.0224      0.00000
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    259      13.1986      0.00000
    260      13.2215      0.00000
    261      13.2758      0.00000
    262      13.3317      0.00000
    263      13.3871      0.00000
    264      13.4464      0.00000
    265      13.5431      0.00000
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    274      14.0339      0.00000
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    286      14.6450      0.00000
    287      14.6761      0.00000
    288      14.8069      0.00000
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    291      14.8977      0.00000
    292      14.9465      0.00000
    293      15.0012      0.00000
    294      15.1158      0.00000
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    296      15.1782      0.00000
    297      15.2829      0.00000
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    299      15.4354      0.00000
    300      15.4767      0.00000
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    320      16.6362      0.00000
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    323      16.7290      0.00000
    324      16.8052      0.00000
    325      16.9277      0.00000
    326      17.0012      0.00000
    327      17.0138      0.00000
    328      17.0468      0.00000
    329      17.1057      0.00000
    330      17.1535      0.00000
    331      17.2006      0.00000
    332      17.2950      0.00000
    333      17.3431      0.00000
    334      17.3617      0.00000
    335      17.4422      0.00000
    336      17.4868      0.00000
    337      17.4954      0.00000
    338      17.5525      0.00000
    339      17.5731      0.00000
    340      17.6047      0.00000
    341      17.7321      0.00000
    342      17.7668      0.00000
    343      17.7790      0.00000
    344      17.7953      0.00000
    345      17.8272      0.00000
    346      17.8739      0.00000
    347      17.9731      0.00000
    348      18.0017      0.00000
    349      18.0794      0.00000
    350      18.1146      0.00000
    351      18.1403      0.00000
    352      18.2095      0.00000
    353      18.2757      0.00000
    354      18.2974      0.00000
    355      18.3575      0.00000
    356      18.3725      0.00000
    357      18.4146      0.00000
    358      18.4888      0.00000
    359      18.5191      0.00000
    360      18.5896      0.00000
    361      18.6527      0.00000
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    365      18.8857      0.00000
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    368      19.0604      0.00000
    369      19.1016      0.00000
    370      19.1402      0.00000
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    373      19.3006      0.00000
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    376      19.4463      0.00000
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    378      19.5202      0.00000
    379      19.5829      0.00000
    380      19.5990      0.00000
    381      19.6953      0.00000
    382      19.7298      0.00000
    383      19.7853      0.00000
    384      19.8361      0.00000
    385      19.8833      0.00000
    386      19.9748      0.00000
    387      19.9835      0.00000
    388      20.0627      0.00000
    389      20.1083      0.00000
    390      20.1577      0.00000
    391      20.2077      0.00000
    392      20.2495      0.00000
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    395      20.4053      0.00000
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    400      20.6592      0.00000
    401      20.7149      0.00000
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    408      21.0450      0.00000
    409      21.0825      0.00000
    410      21.1912      0.00000
    411      21.2550      0.00000
    412      21.3128      0.00000
    413      21.3797      0.00000
    414      21.3931      0.00000
    415      21.4342      0.00000
    416      21.5023      0.00000
    417      21.5434      0.00000
    418      21.6262      0.00000
    419      21.6393      0.00000
    420      21.7173      0.00000
    421      21.7972      0.00000
    422      21.8508      0.00000
    423      21.9191      0.00000
    424      21.9348      0.00000
    425      22.0016      0.00000
    426      22.0750      0.00000
    427      22.1107      0.00000
    428      22.1397      0.00000
    429      22.1479      0.00000
    430      22.2381      0.00000
    431      22.3293      0.00000
    432      22.4293      0.00000
    433      22.4818      0.00000
    434      22.5296      0.00000
    435      22.5675      0.00000
    436      22.5944      0.00000
    437      22.6201      0.00000
    438      22.7008      0.00000
    439      22.7145      0.00000
    440      22.8206      0.00000
    441      22.8655      0.00000
    442      22.9118      0.00000
    443      23.0211      0.00000
    444      23.0499      0.00000
    445      23.1003      0.00000
    446      23.1526      0.00000
    447      23.1878      0.00000
    448      23.2382      0.00000
    449      23.2851      0.00000
    450      23.3579      0.00000
    451      23.3807      0.00000
    452      23.4377      0.00000
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    454      23.5571      0.00000
    455      23.5958      0.00000
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    459      23.8385      0.00000
    460      23.8749      0.00000
    461      23.8933      0.00000
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    463      24.0627      0.00000
    464      24.1126      0.00000
    465      24.1673      0.00000
    466      24.1884      0.00000
    467      24.2215      0.00000
    468      24.2885      0.00000
    469      24.3701      0.00000
    470      24.3821      0.00000
    471      24.4452      0.00000
    472      24.5209      0.00000
    473      24.5654      0.00000
    474      24.6210      0.00000
    475      24.6971      0.00000
    476      24.8064      0.00000
    477      24.8207      0.00000
    478      24.8995      0.00000
    479      24.9366      0.00000
    480      24.9681      0.00000
    481      25.0290      0.00000
    482      25.0911      0.00000
    483      25.2072      0.00000
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    485      25.3337      0.00000
    486      25.4018      0.00000
    487      25.4394      0.00000
    488      25.5924      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
  6.259   9.519   0.003  -0.003   0.009   0.005  -0.005   0.014
  9.519  14.468   0.004  -0.005   0.013   0.007  -0.008   0.021
  0.003   0.004  -2.107  -0.000  -0.001  -3.563  -0.000  -0.002
 -0.003  -0.005  -0.000  -2.108  -0.001  -0.000  -3.564  -0.001
  0.009   0.013  -0.001  -0.001  -2.105  -0.002  -0.001  -3.558
  0.005   0.007  -3.563  -0.000  -0.002  -5.823  -0.001  -0.002
 -0.005  -0.008  -0.000  -3.564  -0.001  -0.001  -5.825  -0.002
  0.014   0.021  -0.002  -0.001  -3.558  -0.002  -0.002  -5.814
 total augmentation occupancy for first ion, spin component:           1
  2.823  -0.626  -0.369  -0.092   0.363   0.111   0.038  -0.167
 -0.626   0.163   0.074   0.041  -0.213  -0.025  -0.016   0.073
 -0.369   0.074   2.412   0.057  -0.366  -0.603  -0.021   0.082
 -0.092   0.041   0.057   2.009  -0.273  -0.021  -0.507   0.079
  0.363  -0.213  -0.366  -0.273   2.649   0.082   0.080  -0.662
  0.111  -0.025  -0.603  -0.021   0.082   0.156   0.007  -0.020
  0.038  -0.016  -0.021  -0.507   0.080   0.007   0.132  -0.023
 -0.167   0.073   0.082   0.079  -0.662  -0.020  -0.023   0.174


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


    CHARGE:  cpu time    0.17: real time    0.17
    FORLOC:  cpu time    0.13: real time    0.13
    FORNL :  cpu time    1.74: real time    1.74
    FORCOR:  cpu time    0.31: real time    0.31
    FORHAR:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      850.00
      direct lattice vectors                 reciprocal lattice vectors
     5.527964178  3.191571606  8.029673056     0.090449211  0.052220876  0.041512691
    -5.527964178  3.191571606  8.029673056    -0.090449211  0.052220876  0.041512691
     0.000000000 -6.383143213  8.029673056     0.000000000 -0.104441753  0.041512691

  length of vectors
    10.257688173 10.257688173 10.257688173     0.112389427  0.112389427  0.112389427


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.601E+02 -.351E+01 -.224E+02   -.636E+02 0.243E+01 0.239E+02   0.365E+01 0.324E+01 -.792E-03   -.388E-02 0.293E-02 -.174E-02
   -.336E+02 0.150E+02 -.261E+02   0.341E+02 -.170E+02 0.267E+02   -.208E+01 0.518E+01 -.718E+00   0.136E-02 0.641E-03 -.358E-02
   -.249E+02 -.389E+02 -.124E+02   0.261E+02 0.416E+02 0.121E+02   -.105E+01 -.237E+01 -.165E+01   -.347E-03 -.170E-02 0.269E-02
   0.214E+02 0.320E+01 0.380E+02   -.227E+02 -.454E+01 -.420E+02   0.129E+01 -.839E+00 0.220E+01   0.738E-02 0.164E-02 -.143E-03
   -.309E+02 -.253E+02 0.203E+02   0.321E+02 0.271E+02 -.210E+02   -.222E+01 -.479E+01 0.502E+00   -.229E-02 0.540E-02 0.147E-03
   -.263E+02 0.358E+02 0.258E+01   0.279E+02 -.392E+02 -.321E+01   -.107E+01 0.210E+01 0.161E+00   0.110E-02 -.154E-02 -.227E-02
   -.343E+02 0.171E+02 0.279E+02   0.363E+02 -.176E+02 -.309E+02   -.187E+01 0.599E+00 0.555E+01   0.377E-02 -.110E-02 0.153E-03
   -.852E+00 -.584E+02 -.332E+01   -.115E+01 0.631E+02 0.249E+01   0.301E+01 -.269E+01 0.290E+01   0.339E-02 0.449E-03 0.181E-03
   -.110E+02 0.109E+02 0.166E+02   0.129E+02 -.124E+02 -.179E+02   -.118E+01 0.493E+01 0.199E+01   0.867E-04 0.205E-02 -.154E-02
   -.513E+02 0.955E+01 -.120E+02   0.542E+02 -.988E+01 0.122E+02   -.284E+01 0.111E+00 -.202E+01   -.294E-02 0.118E-02 -.155E-02
   0.259E+02 0.450E+02 -.208E+02   -.286E+02 -.491E+02 0.224E+02   0.434E+01 0.387E+01 0.216E+00   0.172E-02 -.512E-03 0.114E-02
   -.363E+01 -.202E+02 -.335E+02   0.251E+01 0.228E+02 0.332E+02   0.465E+01 -.799E+01 0.702E+00   -.389E-02 -.391E-03 -.337E-02
   0.375E+02 -.293E+02 0.102E+02   -.407E+02 0.325E+02 -.118E+02   -.148E+01 -.110E+00 0.897E+00   -.317E-02 0.284E-02 0.161E-02
   0.237E+02 0.158E+02 0.443E+00   -.246E+02 -.184E+02 -.228E+01   0.107E+01 0.931E+00 0.266E+01   -.492E-03 -.207E-02 -.164E-02
   -.337E+02 -.657E-01 0.363E+01   0.357E+02 0.570E+00 -.572E+01   -.304E+01 0.182E+01 0.168E+01   -.175E-02 -.516E-02 0.473E-03
   -.556E+01 0.297E+02 0.437E+01   0.541E+01 -.334E+02 -.269E+01   0.157E+01 0.548E+01 -.299E+01   -.239E-03 -.203E-02 -.326E-03
   0.465E+02 -.233E+01 -.224E+02   -.482E+02 0.162E+01 0.235E+02   0.290E+01 0.380E+00 -.662E+00   -.725E-03 0.337E-02 -.352E-02
   -.398E+02 -.256E+01 0.123E+02   0.420E+02 0.261E+01 -.112E+02   -.385E+01 0.811E+00 -.158E+01   -.131E-03 -.724E-03 0.324E-02
   -.895E+00 0.550E+02 -.954E+01   0.242E+01 -.586E+02 0.122E+02   -.218E+00 0.342E+01 -.176E+01   0.437E-03 -.453E-02 0.251E-02
   -.767E+01 -.957E+01 0.186E+02   0.659E+01 0.110E+02 -.175E+02   -.137E+01 -.462E+01 -.272E+01   -.158E-02 -.198E-02 -.139E-02
   0.219E+01 -.257E+02 -.593E+01   -.280E+01 0.275E+02 0.755E+01   -.118E+00 -.275E+01 -.170E+01   -.706E-03 0.282E-03 -.369E-02
   -.267E+02 -.320E+02 -.985E+01   0.285E+02 0.342E+02 0.901E+01   -.816E+00 0.407E+00 0.898E+00   -.102E-02 0.105E-02 0.205E-02
   -.144E+02 0.384E+02 -.110E+01   0.146E+02 -.422E+02 -.651E+00   -.583E+00 0.341E+01 -.175E+00   -.129E-02 -.119E-02 0.144E-02
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 -----------------------------------------------------------------------------------------------
   -.372E+01 -.429E+00 0.105E+02   0.426E-13 0.245E-12 0.373E-13   0.372E+01 0.386E+00 -.105E+02   0.341E-02 0.302E-01 -.664E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.94798      1.38227      4.08499         0.156922      2.167890      1.536650
      3.50162      3.17934     12.32713        -1.586443      3.131881     -0.207171
      0.88212     -1.70421      4.33943         0.113901      0.374080     -1.884673
      0.86336     -1.50533     19.66224         0.008216     -2.174749     -1.798058
     -1.87781      0.09308     19.83834        -1.014918     -2.946102     -0.196098
      0.77366      1.61242     19.93188         0.521719     -1.260432     -0.472708
     -0.85071     -1.74993     19.50943         0.169933      0.094515      2.546914
      1.65399     -0.00310     19.55180         1.008854      1.983112      2.063969
     -1.03805      1.49773     19.81203         0.738303      3.399757      0.718057
     -0.95600      1.62242      4.46830         0.012715     -0.218729     -1.814353
      1.76096     -0.13994      4.02124         1.634877     -0.193035      1.885607
      4.15285      1.76343     12.11440         3.524008     -5.330035      0.374439
      2.23493     -3.74827     11.12765        -4.627514      3.133505     -0.684814
      2.00786      3.57740     11.05676         0.246933     -1.688186      0.821172
     -4.05727     -0.16930     11.16019        -1.023631      2.317517     -0.417524
      1.88263      3.28192     13.01240         1.418042      1.799214     -1.318680
      2.16883     -3.52591     12.84238         1.215949     -0.319993      0.434017
     -4.05554     -0.21941     12.94564        -1.705667      0.859617     -0.537294
     -1.96237      3.32553     12.89768         1.302408     -0.222407      0.907541
     -1.67901     -3.20930     12.98767        -2.449297     -3.194216     -1.604019
      4.00803     -0.02535     13.01457        -0.727813     -0.906489     -0.085578
     -1.92186     -3.66649     11.24339         0.935052      2.601355      0.063403
     -2.11229      3.28754     11.19843        -0.345054     -0.389479     -1.926139
      3.89207      0.24792     11.09245         0.452079     -0.328922      1.429688
      1.53186      2.09205     10.19021        -0.331616      3.074431      0.767632
     -2.70587      0.24935     10.09428         0.099639      0.017302      0.241301
      1.24561     -2.66398     10.09260        -1.476564      1.803778     -0.130423
      1.69250     -2.04082     13.87805         0.837058     -1.580945      1.338124
     -2.84087     -0.19728     14.02817         4.103984     -1.946478      1.467430
      0.93782      2.38452     13.97944         0.049681      0.657968      1.210156
     -1.74317     -2.04067     14.12727         2.905853     -1.697768     -5.746232
      2.60896     -0.35833     14.13180         0.601622     -1.018915     -0.327690
     -0.83688      2.38273     14.02073        -1.705530      1.052749     -0.682581
     -1.81141      2.04568     10.04459         1.810776      0.594270      1.671339
      2.37249      0.50107     10.34501         2.970102     -0.623921     -2.317031
     -1.22165     -2.36465     10.17717         2.199720     -3.436379      0.279697
      1.28578      2.27267      8.29826        -2.113772      2.190505     -0.667973
     -2.70277     -0.19769      8.34757         0.373872      0.336327     -0.408328
      0.95256     -0.43484      7.81909         0.698341     -0.202957     -0.871302
      1.28184     -2.64274     15.55652         0.264636      2.108264      0.617798
     -2.51655      0.02771     15.89311        -1.679346      1.008344     -1.649624
      1.55862      2.13396     15.75829        -1.700289      1.919503     -1.259331
     -1.33716     -2.54085     15.61483         2.957792      2.905058      0.727510
      2.86177     -0.17843     15.93676        -0.870544      0.313777     -1.630881
     -1.44169      2.30514     15.98471        -0.224743      0.633358     -1.684374
     -1.08922      2.52727      8.27722        -1.174887     -5.376483      2.277342
      2.72230      0.14452      8.45912         0.477991     -2.889612      0.251136
     -1.51298     -2.23409      8.12219         2.979841     -0.018331      2.190246
      0.54501      5.64249     14.68561         3.307502      1.446714      0.778317
     -0.09674     -5.22322      6.84707         2.521472     -2.429530     -0.931775
      4.39249      2.49381      6.64455         1.964495      1.093371      1.765104
      0.80239      0.43331      1.55827         1.408620     -0.319126     -2.138397
      5.47776      2.07136      9.44887         0.774484      1.555623      2.072363
      4.61291      3.69910      9.37568         0.378667      0.764248      3.193241
     -4.10701      2.05659      8.44560        -1.150130      2.823129     -0.629677
      0.23207     -4.69807      8.50606        -1.515290     -1.643727     -0.335389
      4.04154      2.40670      8.48886         0.346100     -1.140020     -0.660002
     -4.02927     -2.59808     15.58132        -0.570027      0.886486      1.156415
     -0.11361      4.66599     15.98781        -0.134511      0.371353     -2.936677
      4.25362     -2.39952     15.85073        -3.821833      0.616521     -0.779596
      1.67053      4.99110     13.07031        -0.018807      2.352462      3.191749
      0.06094     -4.14648      5.69683        -0.223463      0.293893     -4.089613
     -1.68105      5.13146     13.06243        -1.981548      1.079971      1.822771
     -3.53474     -2.08808     18.63143        -1.742912     -3.024982      1.123672
      5.34788      1.16633     10.90555         1.036010     -0.636085     -1.031224
      3.59372      4.13038     10.72096         1.338771      1.503801      0.480365
     -2.53011      1.51051      8.72576        -3.945995      0.015380     -1.170331
      1.56167     -2.27902      8.14718         2.768388     -1.190308      4.113927
      2.63662      1.81624      9.06705         2.104477     -2.534585     -1.680119
     -2.57482     -1.63474     15.30417        -6.089215      1.967090      3.833563
      0.05661      3.16730     15.55874        -0.265718     -3.680201     -2.117412
      2.72685     -1.75997     15.40347        -0.095144      0.977918      0.055236
      2.30816     -1.00600     18.36687        -2.616872     -2.559310     -0.618010
     -0.13225      2.43473     18.37415        -0.081862      0.948983      3.375926
     -2.06443     -1.28922     18.40564         1.981528     -0.720933     -0.437731
      2.31018      1.07783      5.57636        -0.425162      1.240305     -1.090835
      0.01499     -2.45492      5.65766         0.433102      0.045159     -0.744794
     -2.30685      1.37341      5.75204        -0.296512     -0.702866     -4.146787
      1.59388     -1.04838     16.75794         2.407114      0.275374      1.074166
     -0.01412      1.91629     16.81878         0.825280     -0.556918      0.080457
     -1.48655     -1.09910     16.85895        -1.050881      0.401027     -1.811050
      1.90062      1.04856      7.20378        -2.315624     -1.410769      1.192551
      0.38161     -2.06615      7.23058        -5.961639      1.865998     -2.160941
     -1.88067      1.02428      7.21511         2.579868     -0.644020      2.743553
     -0.03106      0.21130      9.26436        -0.109964     -4.829020     -2.422410
     -0.01324      1.14516      7.71482         0.285467     -0.658271      0.426016
     -0.88448     -0.39062      7.90218        -0.461168     -1.465341     -1.307395
      1.01527      0.63655     16.13217        -0.187421     -2.896612      2.475631
      0.06876     -1.09335     16.15967         0.192625     -1.262448      0.235132
     -0.85142      0.47184     16.10933        -0.539725      0.580587      2.427842
      1.42889     -0.99463      9.31316         0.824626      2.612756      3.334652
     -0.08432      1.80579      9.59499         0.096326      0.821640     -0.168659
     -1.55126     -1.01812      9.43209         0.321963      4.114363      1.045139
      1.35812      0.74815     14.52469         7.218612      3.604331     -2.113051
      0.11238     -1.91982     14.40846        -2.395017      2.278442      0.975055
     -1.38675      0.82624     14.55959        -1.324391     -0.274207     -1.456996
      0.16466      1.00279     13.38543        -1.826023     -1.121023     -0.046729
     -0.96890     -0.74126     13.51764         1.628968      2.804556     -1.217019
      0.05050     -1.31237     10.88985        -1.257424     -3.856618     -3.139982
     -1.12188      0.41219     10.77420         0.293851      0.030677     -0.603746
      0.78109      0.70124     10.63854        -1.148595     -0.349076      2.087611
      0.15742      0.03825     14.86669        -6.353009     -5.213537     -1.194326
     -0.00234     -0.15233     11.92191        -1.353406      3.217607      4.294128
     -0.01646     -3.02939      8.68611         0.896651     -1.442003      0.477828
      0.01037      5.12858     13.13579        -0.220707     -0.037336      0.120506
      2.72614     -1.41826     12.68387         1.255000      0.885922     -0.343215
      1.47914     -0.97687     11.76526         0.256135      0.597081     -1.924675
 -----------------------------------------------------------------------------------
    total drift:                               -0.000703     -0.012591      0.002639


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -682.23274114 eV

  energy  without entropy=     -682.20936787  energy(sigma->0) =     -682.22495005
 
 d Force =-0.4089061E+00[-0.250E+01, 0.168E+01]  d Energy =-0.4058379E+00-0.307E-02
 d Force = 0.5338813E+01[-0.236E+01, 0.130E+02]  d Ewald  = 0.5326057E+01 0.128E-01


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


    POTLOK:  cpu time    0.20: real time    0.20


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


scaling velocities: factor=    1.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -682.232741  see above
  kinetic energy EKIN   =        30.143615
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -652.089126 eV

  maximum distance moved by ions :      0.10E-01

    WAVPRE:  cpu time    0.53: real time    0.53
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.65: real time    0.65
 Prediction of Wavefunctions ALPHA= 1.942 BETA=-1.005
     LOOP+:  cpu time   27.84: real time   27.85


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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    6.47: real time    6.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.83: real time    6.83

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.2062475E+00  (-0.3236306E+00)
 number of electron     320.9999991 magnetization 
 augmentation part       -1.5473108 magnetization 

 Broyden mixing:
  rms(total) = 0.91522E-01    rms(broyden)= 0.90906E-01
  rms(prec ) = 0.11764E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8237.63752449
  -Hartree energ DENC   =     -1440.06522300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.89354915
  PAW double counting   =     28797.38888587   -28714.11569015
  entropy T*S    EENTRO =        -0.01925416
  eigenvalues    EBANDS =      -413.55893895
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.02650614 eV

  energy without entropy =     -682.00725199  energy(sigma->0) =     -682.02008809


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.91: real time    0.90
  RMM-DIIS:  cpu time    3.29: real time    3.29
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.66: real time    4.66

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1115136E+00  (-0.1245638E+00)
 number of electron     320.9999991 magnetization 
 augmentation part       -1.5563028 magnetization 

 Broyden mixing:
  rms(total) = 0.52225E-01    rms(broyden)= 0.52072E-01
  rms(prec ) = 0.62322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  0.7735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8237.63752449
  -Hartree energ DENC   =     -1439.58926687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.87063076
  PAW double counting   =     28793.45054109   -28710.17465860
  entropy T*S    EENTRO =        -0.01924590
  eigenvalues    EBANDS =      -414.12618531
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.13801974 eV

  energy without entropy =     -682.11877384  energy(sigma->0) =     -682.13160444


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




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


    POTLOK:  cpu time    0.16: real time    0.16
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.93: real time    0.93
  RMM-DIIS:  cpu time    3.28: real time    3.28
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.68: real time    4.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1128856E-02  (-0.8165541E-03)
 number of electron     320.9999991 magnetization 
 augmentation part       -1.5562385 magnetization 

 Broyden mixing:
  rms(total) = 0.33698E-01    rms(broyden)= 0.33685E-01
  rms(prec ) = 0.38751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4963
  1.1113  1.8814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8237.63752449
  -Hartree energ DENC   =     -1439.50319553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.86725876
  PAW double counting   =     28783.82820938   -28700.54751281
  entropy T*S    EENTRO =        -0.01930267
  eigenvalues    EBANDS =      -414.21251311
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.13689088 eV

  energy without entropy =     -682.11758821  energy(sigma->0) =     -682.13045666


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.94: real time    0.94
  RMM-DIIS:  cpu time    3.34: real time    3.34
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.74: real time    4.74

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.6567898E-03  (-0.1226928E-03)
 number of electron     320.9999991 magnetization 
 augmentation part       -1.5563883 magnetization 

 Broyden mixing:
  rms(total) = 0.89695E-02    rms(broyden)= 0.89671E-02
  rms(prec ) = 0.10565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3906
  2.1828  1.1284  0.8605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8237.63752449
  -Hartree energ DENC   =     -1439.48497517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.86748553
  PAW double counting   =     28769.23586260   -28685.94964819
  entropy T*S    EENTRO =        -0.01944257
  eigenvalues    EBANDS =      -414.23568138
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.13623409 eV

  energy without entropy =     -682.11679152  energy(sigma->0) =     -682.12975323


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




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


    POTLOK:  cpu time    0.15: real time    0.15
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.92: real time    0.92
  RMM-DIIS:  cpu time    2.62: real time    2.62
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.84: real time    3.84

 eigenvalue-minimisations  :   710
 total energy-change (2. order) : 0.1368240E-04  (-0.5225447E-05)
 number of electron     320.9999991 magnetization 
 augmentation part       -1.5563883 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       926.62948889
  Ewald energy   TEWEN  =     -8237.63752449
  -Hartree energ DENC   =     -1439.48693873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       784.86778317
  PAW double counting   =     28765.49584357   -28682.20822342
  entropy T*S    EENTRO =        -0.01941186
  eigenvalues    EBANDS =      -414.23543823
  atomic energy  EATOM  =      7614.45820070
  ---------------------------------------------------
  free energy    TOTEN  =      -682.13622041 eV

  energy without entropy =     -682.11680855  energy(sigma->0) =     -682.12974979


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672
  (the norm of the test charge is              1.0000)
       1 -27.4587       2 -26.2929       3 -26.3363       4 -26.9109       5 -27.5812
       6 -26.6696       7 -27.9758       8 -26.8423       9 -27.3547      10 -27.0369
      11 -26.9607      12 -27.0956      13 -26.7454      14 -26.6953      15 -26.6400
      16 -26.9303      17 -27.7096      18 -26.2297      19 -26.9496      20 -27.2891
      21 -27.2760      22 -26.4946      23 -26.6314      24 -26.8028      25 -27.1361
      26 -27.2897      27 -28.2264      28 -27.4447      29 -27.5783      30 -26.8720
      31 -26.7132      32 -27.0628      33 -26.8161      34 -27.1686      35 -27.4310
      36 -27.1964      37 -27.6270      38 -27.6963      39 -28.5639      40 -27.6623
      41 -27.5675      42 -27.2058      43 -27.2410      44 -27.6862      45 -27.8837
      46 -27.9119      47 -27.6357      48 -28.0774      49 -27.2404      50 -26.3441
      51 -27.7810      52 -26.3736      53 -25.9089      54 -25.8492      55 -26.7247
      56 -26.5064      57 -26.2914      58 -26.8332      59 -26.0739      60 -26.0647
      61 -27.3094      62 -26.5117      63 -27.3651      64 -26.7205      65 -25.8233
      66 -26.1000      67 -26.4319      68 -27.5532      69 -26.9164      70 -26.5451
      71 -26.5571      72 -26.7001      73 -26.7390      74 -26.6718      75 -26.7843
      76 -26.9595      77 -26.2292      78 -26.7138      79 -26.6612      80 -26.6867
      81 -27.0498      82 -27.1451      83 -27.1335      84 -27.2051      85 -28.6964
      86 -28.9379      87 -28.7868      88 -28.3813      89 -27.9858      90 -28.2408
      91 -28.6180      92 -28.5162      93 -28.1134      94 -27.0416      95 -27.9330
      96 -27.8283      97 -28.8436      98 -28.9697      99 -29.1793     100 -29.2232
     101 -29.2066     102 -28.0228     103 -27.6179     104 -26.9886     105 -29.1651
     106 -28.2333     107 -28.8740
 
 
 
 E-fermi :   4.9616     XC(G=0): -11.0704     alpha+bet :-13.9717


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.2576      2.00000
      2     -11.8591      2.00000
      3     -10.1944      2.00000
      4      -9.8806      2.00000
      5      -9.7701      2.00000
      6      -9.7262      2.00000
      7      -9.5162      2.00000
      8      -9.2444      2.00000
      9      -9.2222      2.00000
     10      -8.8281      2.00000
     11      -8.3814      2.00000
     12      -8.1836      2.00000
     13      -7.8045      2.00000
     14      -7.6391      2.00000
     15      -7.5594      2.00000
     16      -7.4150      2.00000
     17      -7.2046      2.00000
     18      -7.0321      2.00000
     19      -6.9094      2.00000
     20      -6.6313      2.00000
     21      -6.4960      2.00000
     22      -6.3028      2.00000
     23      -6.2453      2.00000
     24      -6.0281      2.00000
     25      -5.9255      2.00000
     26      -5.8783      2.00000
     27      -5.8042      2.00000
     28      -5.7000      2.00000
     29      -5.5186      2.00000
     30      -5.4402      2.00000
     31      -5.1993      2.00000
     32      -5.1120      2.00000
     33      -5.0234      2.00000
     34      -4.8934      2.00000
     35      -4.8029      2.00000
     36      -4.7458      2.00000
     37      -4.5873      2.00000
     38      -4.5327      2.00000
     39      -4.3557      2.00000
     40      -4.3384      2.00000
     41      -4.1883      2.00000
     42      -4.0561      2.00000
     43      -3.9181      2.00000
     44      -3.8463      2.00000
     45      -3.5838      2.00000
     46      -3.4758      2.00000
     47      -3.4417      2.00000
     48      -3.2977      2.00000
     49      -3.2487      2.00000
     50      -3.1998      2.00000
     51      -3.0505      2.00000
     52      -2.9400      2.00000
     53      -2.8227      2.00000
     54      -2.7209      2.00000
     55      -2.6146      2.00000
     56      -2.5258      2.00000
     57      -2.5072      2.00000
     58      -2.4432      2.00000
     59      -2.3064      2.00000
     60      -2.1084      2.00000
     61      -2.0081      2.00000
     62      -1.9543      2.00000
     63      -1.8681      2.00000
     64      -1.7577      2.00000
     65      -1.7007      2.00000
     66      -1.5606      2.00000
     67      -1.5330      2.00000
     68      -1.5156      2.00000
     69      -1.3922      2.00000
     70      -1.3303      2.00000
     71      -1.2928      2.00000
     72      -1.0846      2.00000
     73      -0.9636      2.00000
     74      -0.9465      2.00000
     75      -0.8368      2.00000
     76      -0.7655      2.00000
     77      -0.7060      2.00000
     78      -0.6584      2.00000
     79      -0.6306      2.00000
     80      -0.5678      2.00000
     81      -0.4268      2.00000
     82      -0.3072      2.00000
     83      -0.1981      2.00000
     84      -0.1311      2.00000
     85      -0.0501      2.00000
     86      -0.0266      2.00000
     87       0.0369      2.00000
     88       0.0956      2.00000
     89       0.1412      2.00000
     90       0.1769      2.00000
     91       0.2158      2.00000
     92       0.3100      2.00000
     93       0.3548      2.00000
     94       0.3810      2.00000
     95       0.4849      2.00000
     96       0.5159      2.00000
     97       0.5917      2.00000
     98       0.6208      2.00000
     99       0.6878      2.00000
    100       0.8001      2.00000
    101       0.8309      2.00000
    102       0.8709      2.00000
    103       0.9433      2.00000
    104       1.0529      2.00000
    105       1.0880      2.00000
    106       1.1386      2.00000
    107       1.1483      2.00000
    108       1.1940      2.00000
    109       1.3283      2.00000
    110       1.3630      2.00000
    111       1.4468      2.00000
    112       1.4823      2.00000
    113       1.5744      2.00000
    114       1.6134      2.00000
    115       1.6606      2.00000
    116       1.6820      2.00000
    117       1.7735      2.00000
    118       1.8298      2.00000
    119       1.9012      2.00000
    120       2.0010      2.00000
    121       2.0184      2.00000
    122       2.0815      2.00000
    123       2.1222      2.00000
    124       2.1764      2.00000
    125       2.2473      2.00000
    126       2.2775      2.00000
    127       2.3659      2.00000
    128       2.4521      2.00000
    129       2.4826      2.00000
    130       2.5377      2.00000
    131       2.5986      2.00000
    132       2.6544      2.00000
    133       2.6708      2.00000
    134       2.7322      2.00000
    135       2.7375      2.00000
    136       2.8154      2.00000
    137       2.8525      2.00000
    138       2.9092      2.00000
    139       3.0051      2.00000
    140       3.1160      2.00000
    141       3.1574      2.00000
    142       3.1903      2.00000
    143       3.2573      2.00000
    144       3.4121      2.00000
    145       3.4658      2.00000
    146       3.4718      2.00000
    147       3.5170      2.00000
    148       3.6051      2.00000
    149       3.6979      2.00000
    150       3.7766      2.00000
    151       3.8577      2.00000
    152       3.9403      2.00000
    153       4.0018      2.00000
    154       4.0285      2.00000
    155       4.1157      2.00000
    156       4.2054      2.00000
    157       4.3788      2.00012
    158       4.4676      2.00143
    159       4.6107      2.02511
    160       4.7592      2.06160
    161       4.9714      0.91313
    162       5.4566     -0.00139
    163       5.8812     -0.00000
    164       6.0684     -0.00000
    165       6.2066     -0.00000
    166       6.2274     -0.00000
    167       6.2903     -0.00000
    168       6.4682     -0.00000
    169       6.6271     -0.00000
    170       6.6930     -0.00000
    171       6.7734     -0.00000
    172       6.8419     -0.00000
    173       6.9790     -0.00000
    174       7.0023     -0.00000
    175       7.1541     -0.00000
    176       7.2346     -0.00000
    177       7.3718     -0.00000
    178       7.4574     -0.00000
    179       7.5080     -0.00000
    180       7.6097     -0.00000
    181       7.7630     -0.00000
    182       7.9027     -0.00000
    183       7.9379     -0.00000
    184       8.0368     -0.00000
    185       8.1222     -0.00000
    186       8.2590     -0.00000
    187       8.3092     -0.00000
    188       8.5627     -0.00000
    189       8.6619     -0.00000
    190       8.8152     -0.00000
    191       8.9443     -0.00000
    192       9.0468     -0.00000
    193       9.0772     -0.00000
    194       9.2410     -0.00000
    195       9.3335     -0.00000
    196       9.3796     -0.00000
    197       9.5006     -0.00000
    198       9.5718     -0.00000
    199       9.6654     -0.00000
    200       9.6968     -0.00000
    201       9.7506     -0.00000
    202       9.8393     -0.00000
    203       9.8866     -0.00000
    204      10.0076     -0.00000
    205      10.0479     -0.00000
    206      10.0941     -0.00000
    207      10.1777      0.00000
    208      10.2343      0.00000
    209      10.2665      0.00000
    210      10.3800      0.00000
    211      10.3953      0.00000
    212      10.4857      0.00000
    213      10.5273      0.00000
    214      10.5897      0.00000
    215      10.7013      0.00000
    216      10.7242      0.00000
    217      10.7369      0.00000
    218      10.8409      0.00000
    219      10.9122      0.00000
    220      10.9563      0.00000
    221      11.0288      0.00000
    222      11.1447      0.00000
    223      11.1572      0.00000
    224      11.2092      0.00000
    225      11.2641      0.00000
    226      11.3168      0.00000
    227      11.3576      0.00000
    228      11.4485      0.00000
    229      11.4697      0.00000
    230      11.5464      0.00000
    231      11.5926      0.00000
    232      11.6957      0.00000
    233      11.7797      0.00000
    234      11.8414      0.00000
    235      11.8848      0.00000
    236      11.9207      0.00000
    237      11.9934      0.00000
    238      12.0430      0.00000
    239      12.0801      0.00000
    240      12.0835      0.00000
    241      12.1289      0.00000
    242      12.2357      0.00000
    243      12.2948      0.00000
    244      12.3107      0.00000
    245      12.4106      0.00000
    246      12.4424      0.00000
    247      12.4935      0.00000
    248      12.5614      0.00000
    249      12.6162      0.00000
    250      12.7049      0.00000
    251      12.7179      0.00000
    252      12.8100      0.00000
    253      12.8194      0.00000
    254      12.8852      0.00000
    255      12.9086      0.00000
    256      12.9948      0.00000
    257      13.0729      0.00000
    258      13.1308      0.00000
    259      13.1407      0.00000
    260      13.2403      0.00000
    261      13.3202      0.00000
    262      13.3391      0.00000
    263      13.3812      0.00000
    264      13.4206      0.00000
    265      13.5599      0.00000
    266      13.5992      0.00000
    267      13.6211      0.00000
    268      13.6697      0.00000
    269      13.7418      0.00000
    270      13.7704      0.00000
    271      13.8586      0.00000
    272      13.8664      0.00000
    273      13.9054      0.00000
    274      14.0213      0.00000
    275      14.0581      0.00000
    276      14.0791      0.00000
    277      14.1513      0.00000
    278      14.2566      0.00000
    279      14.2966      0.00000
    280      14.3242      0.00000
    281      14.3758      0.00000
    282      14.4189      0.00000
    283      14.4747      0.00000
    284      14.5816      0.00000
    285      14.6350      0.00000
    286      14.6734      0.00000
    287      14.7167      0.00000
    288      14.7707      0.00000
    289      14.7967      0.00000
    290      14.8301      0.00000
    291      14.9612      0.00000
    292      14.9862      0.00000
    293      15.1099      0.00000
    294      15.1148      0.00000
    295      15.1378      0.00000
    296      15.2222      0.00000
    297      15.2725      0.00000
    298      15.3459      0.00000
    299      15.4123      0.00000
    300      15.4545      0.00000
    301      15.5411      0.00000
    302      15.6137      0.00000
    303      15.6425      0.00000
    304      15.6512      0.00000
    305      15.7080      0.00000
    306      15.8322      0.00000
    307      15.8897      0.00000
    308      15.9129      0.00000
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    310      16.0901      0.00000
    311      16.1521      0.00000
    312      16.1971      0.00000
    313      16.2598      0.00000
    314      16.3252      0.00000
    315      16.4015      0.00000
    316      16.4627      0.00000
    317      16.4731      0.00000
    318      16.5233      0.00000
    319      16.5639      0.00000
    320      16.5878      0.00000
    321      16.7102      0.00000
    322      16.7413      0.00000
    323      16.7974      0.00000
    324      16.8028      0.00000
    325      16.9300      0.00000
    326      16.9856      0.00000
    327      17.0256      0.00000
    328      17.0699      0.00000
    329      17.1011      0.00000
    330      17.1686      0.00000
    331      17.2317      0.00000
    332      17.2757      0.00000
    333      17.3199      0.00000
    334      17.3592      0.00000
    335      17.4241      0.00000
    336      17.4766      0.00000
    337      17.4838      0.00000
    338      17.5259      0.00000
    339      17.5595      0.00000
    340      17.5983      0.00000
    341      17.6420      0.00000
    342      17.7105      0.00000
    343      17.7474      0.00000
    344      17.8278      0.00000
    345      17.8766      0.00000
    346      17.9129      0.00000
    347      17.9620      0.00000
    348      18.0050      0.00000
    349      18.0810      0.00000
    350      18.1026      0.00000
    351      18.1117      0.00000
    352      18.1671      0.00000
    353      18.2361      0.00000
    354      18.3196      0.00000
    355      18.3704      0.00000
    356      18.4107      0.00000
    357      18.4495      0.00000
    358      18.4565      0.00000
    359      18.5832      0.00000
    360      18.6406      0.00000
    361      18.6600      0.00000
    362      18.6940      0.00000
    363      18.7375      0.00000
    364      18.8595      0.00000
    365      18.9053      0.00000
    366      18.9481      0.00000
    367      19.0230      0.00000
    368      19.0617      0.00000
    369      19.1007      0.00000
    370      19.1538      0.00000
    371      19.1588      0.00000
    372      19.2576      0.00000
    373      19.2853      0.00000
    374      19.3001      0.00000
    375      19.3689      0.00000
    376      19.4398      0.00000
    377      19.4921      0.00000
    378      19.5158      0.00000
    379      19.5650      0.00000
    380      19.6467      0.00000
    381      19.7022      0.00000
    382      19.7507      0.00000
    383      19.7764      0.00000
    384      19.8460      0.00000
    385      19.8707      0.00000
    386      19.9086      0.00000
    387      20.0115      0.00000
    388      20.0535      0.00000
    389      20.0835      0.00000
    390      20.1720      0.00000
    391      20.2353      0.00000
    392      20.2840      0.00000
    393      20.3090      0.00000
    394      20.3427      0.00000
    395      20.4341      0.00000
    396      20.4669      0.00000
    397      20.4805      0.00000
    398      20.5634      0.00000
    399      20.5854      0.00000
    400      20.6629      0.00000
    401      20.6932      0.00000
    402      20.7798      0.00000
    403      20.8066      0.00000
    404      20.8658      0.00000
    405      20.9081      0.00000
    406      20.9727      0.00000
    407      21.0068      0.00000
    408      21.0598      0.00000
    409      21.0789      0.00000
    410      21.1927      0.00000
    411      21.2988      0.00000
    412      21.3136      0.00000
    413      21.3866      0.00000
    414      21.4313      0.00000
    415      21.4495      0.00000
    416      21.5315      0.00000
    417      21.5788      0.00000
    418      21.6488      0.00000
    419      21.7073      0.00000
    420      21.7488      0.00000
    421      21.8060      0.00000
    422      21.8747      0.00000
    423      21.9495      0.00000
    424      21.9643      0.00000
    425      22.0152      0.00000
    426      22.0629      0.00000
    427      22.1181      0.00000
    428      22.1255      0.00000
    429      22.1447      0.00000
    430      22.2243      0.00000
    431      22.2569      0.00000
    432      22.4011      0.00000
    433      22.4659      0.00000
    434      22.4869      0.00000
    435      22.5434      0.00000
    436      22.6183      0.00000
    437      22.6616      0.00000
    438      22.7113      0.00000
    439      22.7421      0.00000
    440      22.8024      0.00000
    441      22.8940      0.00000
    442      22.9254      0.00000
    443      23.0331      0.00000
    444      23.0384      0.00000
    445      23.1088      0.00000
    446      23.1771      0.00000
    447      23.1863      0.00000
    448      23.2093      0.00000
    449      23.2575      0.00000
    450      23.3312      0.00000
    451      23.4067      0.00000
    452      23.4510      0.00000
    453      23.4674      0.00000
    454      23.5006      0.00000
    455      23.5633      0.00000
    456      23.6598      0.00000
    457      23.6665      0.00000
    458      23.6837      0.00000
    459      23.8282      0.00000
    460      23.8827      0.00000
    461      23.9317      0.00000
    462      23.9536      0.00000
    463      23.9782      0.00000
    464      24.0838      0.00000
    465      24.1539      0.00000
    466      24.1662      0.00000
    467      24.2479      0.00000
    468      24.2957      0.00000
    469      24.3338      0.00000
    470      24.3941      0.00000
    471      24.4675      0.00000
    472      24.5312      0.00000
    473      24.5705      0.00000
    474      24.6824      0.00000
    475      24.7397      0.00000
    476      24.7523      0.00000
    477      24.8366      0.00000
    478      24.9111      0.00000
    479      24.9529      0.00000
    480      25.0032      0.00000
    481      25.0198      0.00000
    482      25.1137      0.00000
    483      25.2148      0.00000
    484      25.2576      0.00000
    485      25.3826      0.00000
    486      25.4275      0.00000
    487      25.4957      0.00000
    488      25.6108      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
  6.259   9.518   0.003  -0.003   0.009   0.005  -0.004   0.014
  9.518  14.468   0.004  -0.004   0.013   0.008  -0.006   0.021
  0.003   0.004  -2.109  -0.000  -0.001  -3.565  -0.000  -0.002
 -0.003  -0.004  -0.000  -2.109  -0.001  -0.000  -3.566  -0.001
  0.009   0.013  -0.001  -0.001  -2.106  -0.002  -0.001  -3.560
  0.005   0.008  -3.565  -0.000  -0.002  -5.827  -0.001  -0.003
 -0.004  -0.006  -0.000  -3.566  -0.001  -0.001  -5.829  -0.002
  0.014   0.021  -0.002  -0.001  -3.560  -0.003  -0.002  -5.819
 total augmentation occupancy for first ion, spin component:           1
  2.788  -0.610  -0.287  -0.066   0.224   0.086   0.028  -0.121
 -0.610   0.156   0.055   0.031  -0.172  -0.018  -0.013   0.060
 -0.287   0.055   2.236   0.020  -0.340  -0.554  -0.011   0.075
 -0.066   0.031   0.020   1.983  -0.286  -0.011  -0.494   0.081
  0.224  -0.172  -0.340  -0.286   2.725   0.076   0.082  -0.683
  0.086  -0.018  -0.554  -0.011   0.076   0.142   0.004  -0.018
  0.028  -0.013  -0.011  -0.494   0.082   0.004   0.127  -0.023
 -0.121   0.060   0.075   0.081  -0.683  -0.018  -0.023   0.179


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


    CHARGE:  cpu time    0.17: real time    0.17
    FORLOC:  cpu time    0.12: real time    0.12
    FORNL :  cpu time    1.75: real time    1.75
    FORCOR:  cpu time    0.31: real time    0.31
    FORHAR:  cpu time    0.17: real time    0.17
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      318.61
  volume of cell :      850.00
      direct lattice vectors                 reciprocal lattice vectors
     5.527964178  3.191571606  8.029673056     0.090449211  0.052220876  0.041512691
    -5.527964178  3.191571606  8.029673056    -0.090449211  0.052220876  0.041512691
     0.000000000 -6.383143213  8.029673056     0.000000000 -0.104441753  0.041512691

  length of vectors
    10.257688173 10.257688173 10.257688173     0.112389427  0.112389427  0.112389427


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.541E+02 -.108E+01 -.211E+02   -.575E+02 -.143E+00 0.223E+02   0.421E+01 0.264E+01 -.357E-01   -.394E-02 0.214E-02 -.146E-02
   -.338E+02 0.174E+02 -.285E+02   0.343E+02 -.197E+02 0.289E+02   -.193E+01 0.477E+01 -.303E+00   0.255E-02 0.161E-02 -.215E-02
   -.246E+02 -.406E+02 -.675E+01   0.257E+02 0.434E+02 0.651E+01   -.107E+01 -.226E+01 -.194E+01   -.393E-03 -.478E-03 0.131E-02
   0.278E+02 0.352E+01 0.384E+02   -.293E+02 -.500E+01 -.426E+02   0.519E+00 -.947E+00 0.173E+01   0.593E-02 0.695E-03 -.616E-03
   -.333E+02 -.226E+02 0.216E+02   0.349E+02 0.246E+02 -.223E+02   -.185E+01 -.463E+01 0.605E+00   -.184E-02 0.388E-02 0.116E-02
   -.260E+02 0.342E+02 0.166E+01   0.279E+02 -.375E+02 -.244E+01   -.154E+01 0.247E+01 0.224E+00   0.941E-03 -.163E-02 -.139E-02
   -.299E+02 0.158E+02 0.304E+02   0.317E+02 -.161E+02 -.334E+02   -.214E+01 0.459E+00 0.522E+01   0.270E-02 -.159E-02 0.241E-03
   0.195E+01 -.610E+02 -.251E+01   -.386E+01 0.658E+02 0.168E+01   0.275E+01 -.259E+01 0.309E+01   0.266E-02 0.841E-03 0.167E-02
   -.104E+02 0.153E+02 0.161E+02   0.123E+02 -.170E+02 -.176E+02   -.146E+01 0.472E+01 0.236E+01   0.237E-03 0.298E-02 0.122E-03
   -.499E+02 0.897E+01 -.137E+02   0.530E+02 -.925E+01 0.140E+02   -.371E+01 0.359E+00 -.196E+01   -.163E-02 0.113E-02 -.119E-02
   0.309E+02 0.421E+02 -.199E+02   -.337E+02 -.460E+02 0.214E+02   0.360E+01 0.408E+01 0.243E+00   0.103E-02 -.600E-03 0.116E-02
   -.445E+01 -.212E+02 -.356E+02   0.340E+01 0.242E+02 0.353E+02   0.441E+01 -.800E+01 0.858E+00   -.127E-02 -.153E-02 -.235E-02
   0.374E+02 -.272E+02 0.108E+02   -.407E+02 0.302E+02 -.126E+02   -.188E+01 -.243E+00 0.580E+00   -.335E-02 0.156E-02 0.178E-02
   0.227E+02 0.145E+02 0.301E+00   -.236E+02 -.170E+02 -.192E+01   0.172E+01 0.138E+01 0.310E+01   -.154E-02 -.310E-03 -.140E-02
   -.321E+02 -.207E+01 0.619E+00   0.342E+02 0.241E+01 -.267E+01   -.344E+01 0.151E+01 0.216E+01   -.211E-02 -.344E-02 0.948E-03
   -.452E+01 0.298E+02 0.228E+01   0.446E+01 -.335E+02 -.414E+00   0.857E+00 0.541E+01 -.258E+01   -.111E-02 -.853E-03 0.579E-03
   0.446E+02 -.318E+00 -.230E+02   -.466E+02 0.205E-01 0.244E+02   0.263E+01 -.303E+00 -.583E+00   -.881E-03 0.205E-02 -.277E-02
   -.410E+02 0.128E+01 0.122E+02   0.433E+02 -.138E+01 -.110E+02   -.316E+01 0.110E+01 -.165E+01   -.874E-03 -.294E-03 0.156E-02
   0.113E+01 0.487E+02 -.976E+01   0.725E+00 -.517E+02 0.126E+02   -.994E+00 0.403E+01 -.133E+01   0.419E-03 -.323E-02 0.191E-02
   -.113E+02 -.106E+02 0.187E+02   0.100E+02 0.122E+02 -.177E+02   -.122E+01 -.483E+01 -.280E+01   -.116E-02 -.172E-02 -.178E-02
   0.225E+01 -.276E+02 -.845E+01   -.268E+01 0.294E+02 0.989E+01   -.462E+00 -.231E+01 -.145E+01   -.585E-03 -.601E-03 -.335E-02
   -.295E+02 -.345E+02 -.932E+01   0.313E+02 0.369E+02 0.854E+01   -.535E+00 0.615E+00 0.695E+00   0.538E-03 0.944E-03 0.246E-02
   -.142E+02 0.349E+02 0.148E+01   0.148E+02 -.388E+02 -.373E+01   -.109E+00 0.361E+01 -.396E+00   -.127E-02 -.773E-03 0.174E-02
   0.877E+01 0.145E+02 0.442E+00   -.105E+02 -.133E+02 -.244E+01   0.195E+01 -.183E+01 0.353E+01   0.203E-02 0.410E-03 0.206E-02
   -.230E+01 -.520E+02 -.544E+02   0.383E+01 0.584E+02 0.584E+02   -.184E+01 -.429E+01 -.326E+01   -.231E-02 0.348E-02 0.313E-02
   0.464E+02 0.378E+01 -.555E+02   -.511E+02 -.529E+01 0.591E+02   0.515E+01 0.230E+01 -.315E+01   0.163E-02 -.761E-02 -.250E-02
   -.838E+01 0.340E+02 -.271E+02   0.108E+02 -.380E+02 0.297E+02   -.362E+01 0.570E+01 -.280E+01   -.284E-02 -.193E-03 -.159E-03
   0.828E+01 0.380E+02 0.379E+02   -.843E+01 -.394E+02 -.390E+02   0.163E+01 0.352E+00 0.179E+01   0.243E-02 -.985E-03 -.181E-02
   0.277E+02 -.196E+02 0.459E+02   -.309E+02 0.202E+02 -.495E+02   0.656E+01 -.279E+01 0.425E+01   -.359E-02 -.672E-03 0.257E-02
   -.326E+02 -.401E+02 0.447E+02   0.356E+02 0.441E+02 -.475E+02   -.208E+01 -.241E+01 0.300E+01   -.511E-04 -.461E-02 0.217E-02
   0.279E+02 0.298E+02 0.715E+02   -.286E+02 -.330E+02 -.776E+02   0.454E+01 0.214E+01 -.463E+00   -.182E-02 -.372E-02 -.102E-02
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 -----------------------------------------------------------------------------------------------
   -.363E+01 0.882E+00 0.119E+02   -.888E-13 0.355E-14 -.332E-12   0.363E+01 -.926E+00 -.119E+02   0.461E-02 0.225E-01 -.756E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.93341      1.41587      4.10570         0.757432      1.419108      1.206907
      3.50427      3.19791     12.29755        -1.414504      2.486736      0.089306
      0.91877     -1.72530      4.34679         0.002679      0.562216     -2.176544
      0.90248     -1.50749     19.68202        -0.994527     -2.429290     -2.476896
      3.62347     -3.07850     11.82045        -0.272425     -2.583570     -0.098128
      0.80480      1.58034     19.91479         0.350730     -0.792187     -0.565440
     -0.83478     -1.74340     19.52386        -0.350218      0.131081      2.207084
      1.69106     -0.01578     19.54765         0.846026      2.249757      2.264346
     -1.01153      1.50064     19.78951         0.420177      2.971023      0.908474
     -0.90920      1.61083      4.46704        -0.657531      0.083737     -1.752256
     -3.72781      3.04068     12.07758         0.802650      0.162059      1.723440
      4.14079      1.76358     12.08883         3.356576     -5.004330      0.586347
      2.23160     -3.73680     11.15131        -5.212687      2.752975     -1.165738
      1.98367      3.57822     11.00369         0.814015     -1.182215      1.480001
     -4.04253     -0.16760     11.14142        -1.372551      1.839653      0.101464
      1.89362      3.29302     12.98795         0.788500      1.768772     -0.713164
      2.21536     -3.48552     12.84836         0.646166     -0.598076      0.809642
     -4.09139     -0.24114     12.95450        -0.785342      1.004169     -0.384241
     -1.95788      3.24969     12.87903         0.861099      1.044319      1.531949
     -1.68270     -3.21707     12.99993        -2.472313     -3.254577     -1.814493
      4.01899     -0.04428     13.00988        -0.892406     -0.538279     -0.006182
     -1.93786     -3.68224     11.26105         1.275365      3.058564     -0.082429
     -2.16088      3.27003     11.21625         0.468623     -0.240314     -2.648068
      3.89041      0.24508     11.09845         0.184860     -0.628315      1.536759
      1.52559      2.12624     10.19115        -0.312847      2.073064      0.696110
     -2.71474      0.17217     10.06662         0.459038      0.784405      0.484841
      1.20111     -2.66372     10.09785        -1.193045      1.666296     -0.161000
      1.67485     -2.06999     13.90149         1.493235     -0.990403      0.707950
     -2.84732     -0.14637     14.05010         3.329303     -2.274647      0.664409
      0.93387      2.37596     14.00838         0.908974      1.602950      0.168316
     -1.77607     -2.04953     14.12814         3.843713     -1.068176     -6.563876
      2.55981     -0.33879     14.13658         1.763049     -1.866350     -0.669197
     -0.82132      2.39886     14.00645        -1.715881      0.507466     -0.830556
     -1.77430      2.07465     10.03792         1.373771      0.053165      1.248990
      2.38895      0.51107     10.33435         2.017715     -0.472857     -2.096331
     -1.23443     -2.36514     10.17524         2.332360     -4.246474      0.850234
      1.26302      2.27003      8.32744        -2.265909      2.128140     -1.371336
     -2.68135     -0.21051      8.29028         0.535973      0.666756      0.532836
      0.96855     -0.43839      7.81467         0.318834     -0.297188     -0.935434
      1.29708     -2.64461     15.53427         0.278339      1.642642      1.199967
     -2.57043      0.03292     15.90105        -0.494385      0.490305     -1.835076
      1.55347      2.18494     15.74410        -1.914012      0.632198     -1.259524
     -1.36631     -2.50770     15.61012         3.908688      1.356413      1.602376
      2.83807     -0.15308     15.92896        -0.205455      0.953691     -1.556955
     -1.43224      2.29141     16.01543        -0.633584      0.746167     -2.059528
     -1.05133      2.54090      8.27668        -1.650040     -4.490670      2.080846
      2.76604      0.15850      8.44468        -0.002184     -2.680882      0.645201
     -1.50697     -2.18256      8.14380         2.267351     -1.266149      1.458026
      0.57750      5.64618     14.67582         2.848952      1.405103      0.935967
     -0.11760     -5.18612      6.82866         2.670772     -3.294382      0.249904
      4.39319      2.45069      6.69657         2.212456      1.148774      1.148869
      0.77727      0.42159      1.50692         2.332069     -0.474555     -1.134602
      5.47902      2.04579      9.49928         0.850985      1.812186      0.209047
     -0.90528     -5.83776      9.36652        -0.156565      0.062227      3.736604
     -4.03722      2.06164      8.43964        -3.663484      2.974711     -0.743882
      0.22048     -4.72146      8.52895        -1.495453     -1.045792     -1.061392
      4.07208      2.42862      8.47268        -0.648375     -2.034760     -0.052074
     -4.00351     -2.64102     15.57976        -1.137568      1.262065      1.084395
     -0.10384      4.64084     15.97062         0.428500      0.312928     -2.160262
      4.25593     -2.39805     15.85134        -3.657187      0.705529     -0.976881
      1.65815      5.03799     13.05469         1.233125      1.820494      4.049484
      0.00772     -4.14793      5.70001         0.171668      1.345366     -4.880584
     -1.68112      5.12668     13.07387        -1.754121      0.904043      1.726995
     -3.56578     -2.08917     18.61969        -1.739735     -2.869065      1.585800
      5.30436      1.13058     10.88875         1.909668     -0.294566     -0.730914
      3.60524      4.15207     10.77537         1.532116      1.214854     -0.602532
     -2.56708      1.51172      8.73707        -1.803093     -0.396590     -0.292133
      1.54177     -2.32092      8.15632         2.914287     -0.730876      5.103904
      2.61387      1.82137      9.05981         3.314288     -2.520901     -1.872373
     -2.59817     -1.65157     15.28833        -6.747183      3.013327      4.127069
      0.07871      3.10285     15.51100        -0.918926     -1.620651     -1.544515
      2.74408     -1.75538     15.42012        -0.444771      1.158328     -0.256434
      2.29986     -1.02998     18.37656        -2.507801     -2.442995     -1.010479
     -0.14142      2.43933     18.40027        -0.003812      0.699904      2.365561
     -2.10930     -1.29846     18.40027         2.768960     -0.701985     -0.395279
      2.29445      1.10691      5.58401         0.130683      0.532098     -1.412409
      0.03494     -2.43260      5.62652         0.123718     -0.397784     -0.067581
     -2.27390      1.38634      5.73986        -0.480307     -0.838223     -3.492697
      1.60809     -1.01919     16.72975         1.619436     -0.231215      1.706537
     -0.04538      1.90899     16.80215         1.808231     -0.619469      1.293724
     -1.52190     -1.10186     16.83807        -1.247043      0.381694     -1.161536
      1.89230      0.98182      7.19907        -2.427697     -0.351383      1.191364
      0.42473     -2.06748      7.22222        -6.820478      2.003071     -3.215199
     -1.88282      1.04738      7.24298         2.443275     -0.617759      1.660121
     -0.01222      0.18857      9.24804         0.266628     -3.641274     -1.348107
     -0.06387      1.16676      7.70975         1.134268     -1.265971      0.525428
     -0.89523     -0.39985      7.95598        -0.324240     -1.235684     -2.129196
      1.02826      0.63994     16.12765        -0.421358     -2.507297      2.656261
      0.02743     -1.10799     16.16892         1.180060     -0.938636     -0.111180
     -0.86253      0.45328     16.13228        -0.862315      0.978350      1.337127
      1.39993     -0.99010      9.31040         0.984940      2.157497      3.340935
     -0.05612      1.81983      9.61683        -0.638597      0.481171     -0.472208
     -1.58917     -1.05788      9.43668         0.132475      5.094592      1.003244
      1.37354      0.74111     14.53772         6.962779      3.972157     -2.055235
      0.10712     -1.90413     14.47188        -2.771692      2.410498      0.227584
     -1.38933      0.85489     14.50525        -1.236580     -0.684430     -0.297030
      0.22772      0.99814     13.38261        -2.521265     -1.092468     -0.524432
     -0.95757     -0.71471     13.50676         1.334359      2.158345     -0.676067
      0.08245     -1.32922     10.87923        -0.709879     -3.588369     -2.817512
     -1.08241      0.34188     10.78683        -1.218058      0.562015     -1.750443
      0.76250      0.71799     10.69909         0.093064      0.268965      0.415820
      0.13908      0.08875     14.85050        -6.726237     -5.988504     -0.407906
     -0.00219     -0.12187     11.88179        -0.568782      1.776840      5.985121
     -0.05247     -3.04386      8.65522         1.255848     -1.378403      0.550043
      0.01966      5.12197     13.15253        -0.804223     -0.073552     -0.217873
      2.75507     -1.38059     12.68101         1.103778      0.425858      0.415201
      1.51561     -0.95158     11.79069        -0.898951      0.879974     -2.331764
 -----------------------------------------------------------------------------------
    total drift:                               -0.000991     -0.021698     -0.007173


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -682.13622041 eV

  energy  without entropy=     -682.11680855  energy(sigma->0) =     -682.12974979
 
 d Force =-0.1004469E+00[-0.206E+01, 0.186E+01]  d Energy =-0.9652073E-01-0.393E-02
 d Force = 0.4753386E+01[-0.253E+01, 0.120E+02]  d Ewald  = 0.4742072E+01 0.113E-01


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


    POTLOK:  cpu time    0.19: real time    0.19


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


scaling velocities: factor=    1.0014

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -682.136220  see above
  kinetic energy EKIN   =        30.143615
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -651.992605 eV

  maximum distance moved by ions :      0.10E-01


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  2200.000
 mean temperature <T/S>/<1/S>  :  2200.000

    WAVPRE:  cpu time    0.53: real time    0.53
 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.65: real time    0.65
 Prediction of Wavefunctions ALPHA= 1.919 BETA=-0.985
    POTLOK:  cpu time    0.19: real time    0.19
    EDDIAG:  cpu time    0.92: real time    0.92
 writing wavefunctions
     LOOP+:  cpu time   29.95: real time   30.14
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node   100262. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      12342. kBytes
   fftplans  :       8029. kBytes
   grid      :      15224. kBytes
   one-center:        164. kBytes
   wavefun   :      34503. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1530.891
                            User time (sec):     1526.485
                          System time (sec):        4.406
                         Elapsed time (sec):     1533.909
  
                   Maximum memory used (kb):      139500.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1904372
                          Major page faults:            5
                 Voluntary context switches:         6809
