****************************************************************************************************
     Results at       4027 MD step.
====================================================================================================
     Total energies (eV)
----------------------------------------------------------------------------------------------------
      -682.015699  -835.429577
      -689.808422  -844.731170
      -697.920113  -845.483560
      -705.290926  -851.921296
      -713.178174  -864.803085
      -720.630944  -874.474300
      -728.855434  -880.931872
      -735.308301  -887.234043
      -741.406539  -895.979282
      -747.190826  -903.223042
      -750.312961  -909.188276
      -757.276723  -922.730307
      -759.196472  -922.510392
      -765.399167  -917.091186
      -765.063783  -918.132731
      -765.374630  -918.300950
      -766.954793  -921.833359
      -765.131363  -922.738643
      -768.991415  -925.798949
      -768.815994  -921.419584
      -770.156925  -924.622910
      -770.456892  -922.822716
      -768.844726  -921.107171
      -770.692362  -921.868594
      -769.941395  -921.233577
      -770.417943  -924.981238
      -769.398439  -921.295066
      -770.026447  -921.499794
      -771.859538  -924.811755
      -773.300605  -922.606202
      -772.484379  -921.021992
      -772.078548  -922.542385
      -772.120322  -925.251496
      -772.134412  -923.925457
      -772.629481  -924.221404
      -772.743411  -928.350721
      -771.233667  -923.089479
      -773.076757  -928.482396
      -772.698289  -930.371806
      -774.591562  -928.645705
      -775.589399  -926.698632
      -774.870342  -927.011094
      -775.131691  -924.876094
      -774.175546  -921.772146
      -775.122449  -927.974186
      -776.417474  -929.237806
      -776.507098  -929.692145
      -776.379089  -929.153931
      -776.715731  -929.575922
      -777.340993  -929.043431
      -775.785495  -928.558485
      -776.565920  -927.228940
      -776.313603  -931.059014
      -776.305136  -928.398034
      -777.019811  -929.000859
      -777.229798  -928.746141
      -777.050947  -927.159914
      -776.553914  -926.843419
      -776.639647  -927.111761
      -776.407714  -929.059866
      -775.679924  -926.016474
      -774.812121  -925.350873
      -775.382344  -923.070244
      -775.679110  -926.337484
      -776.812870  -926.431893
      -776.721857  -924.802555
      -777.832029  -929.772990
      -777.011838  -929.485966
      -778.014072  -929.954765
      -777.236714  -931.903444
      -776.656895  -931.656809
      -776.264771  -929.755132
      -776.560644  -927.094277
      -776.485120  -925.234751
      -776.458778  -926.984990
      -775.921594  -927.101322
      -776.709529  -928.555588
      -777.763194  -927.085612
      -777.318892  -927.369111
      -777.179674  -930.267785
      -777.455294  -928.807666
      -777.201991  -928.966307
      -776.986068  -929.278718
      -777.418752  -927.963474
      -776.087827  -924.437718
      -777.224812  -927.911746
      -777.226993  -928.133781
      -776.351343  -925.282382
      -777.122909  -927.067499
      -777.301856  -928.440035
      -776.686680  -927.560609
      -776.716127  -928.002577
      -776.839049  -929.409551
      -777.452429  -929.006662
      -778.118110  -927.631177
      -777.594081  -929.084240
      -776.823456  -928.780325
      -776.275832  -928.892792
      -776.402054  -928.673538
      -777.112673  -928.311278
      -776.253863  -927.865712
      -775.841166  -924.525526
      -776.094379  -925.091312
      -777.571916  -928.165336
      -777.382531  -928.115895
      -776.284821  -925.756379
      -777.344484  -927.180017
      -776.968041  -927.471218
      -776.650898  -925.808498
      -778.502957  -930.552970
      -776.389240  -929.641452
      -777.272121  -929.462976
      -775.592495  -926.038442
      -775.378145  -927.139566
      -775.951807  -927.016206
      -774.254303  -925.893519
      -773.974405  -924.959847
      -775.972507  -928.658169
      -776.448895  -926.925269
      -776.651018  -926.302701
      -777.696265  -928.690255
      -776.932969  -928.130963
      -777.515296  -929.666961
      -777.031721  -927.909890
      -776.709030  -928.186615
      -776.954393  -926.487978
      -777.266221  -924.610216
      -776.869292  -928.836768
      -777.148685  -928.674179
      -777.669015  -929.016084
      -776.344554  -926.082927
      -775.936575  -927.486106
      -776.487739  -927.947294
      -777.427722  -926.869356
      -776.913213  -926.922388
      -776.810588  -928.542196
      -776.255419  -927.649871
      -777.555731  -929.413974
      -776.994699  -928.743816
      -778.306218  -929.355560
      -777.758471  -926.724491
      -776.842580  -926.640530
      -776.410092  -927.945363
      -777.355890  -928.112138
      -776.649545  -926.020185
      -777.198779  -928.291093
      -776.862226  -925.930875
      -776.247552  -926.810263
      -775.130745  -928.460933
      -775.894835  -929.537268
      -777.205678  -927.565152
      -776.667777  -927.495021
      -776.280462  -926.933163
      -776.693570  -927.886621
      -775.829356  -925.080564
      -777.376589  -929.520440
      -777.331849  -926.585514
      -777.442336  -928.588309
      -777.821204  -929.033153
      -777.344582  -929.352719
      -777.315434  -928.715609
      -777.544716  -930.982752
      -776.943199  -928.301541
      -777.486652  -931.807026
      -778.743701  -931.464986
      -777.801237  -932.216581
      -776.637307  -928.076286
      -776.631933  -928.985487
      -777.048212  -928.654710
      -775.941937  -928.766734
      -777.083435  -927.252351
      -777.099372  -927.963494
      -778.053514  -928.148373
      -777.413649  -928.224751
      -777.246140  -928.560362
      -777.293346  -931.553697
      -778.420064  -930.141161
      -778.192699  -930.024599
      -776.637575  -927.606489
      -776.652334  -929.206027
      -777.679692  -928.389818
      -777.431578  -929.701914
      -777.842936  -928.375139
      -777.935914  -928.302024
      -776.799368  -927.854533
      -776.470494  -928.182357
      -777.904808  -928.203884
      -777.447809  -926.315376
      -776.126689  -926.360371
      -776.981931  -925.027112
      -778.196443  -928.312184
      -777.140895  -927.787306
      -777.173680  -929.337427
      -776.778190  -927.277889
      -776.312619  -927.168083
      -775.729804  -925.696541
      -777.147721  -926.859933
      -777.789074  -930.137361
      -776.862002  -929.070960
      -777.234183  -929.177017
      -777.835789  -928.643973
      -776.893299  -926.248690
      -777.128778  -927.924996
      -777.196313  -928.105369
      -777.535992  -929.916470
      -777.606341  -926.943782
      -778.091004  -928.219686
      -777.833468  -929.939395
      -777.922738  -929.565264
      -773.855030  -927.562622
      -774.905640  -928.026449
      -775.395888  -929.368431
      -776.555396  -927.499001
      -776.307486  -927.891022
      -775.730670  -928.882569
      -774.473490  -926.365227
      -776.850623  -927.643965
      -775.956813  -927.871282
      -777.460624  -926.475245
      -776.825852  -927.469646
      -776.370873  -925.661037
      -776.752631  -927.818309
      -774.548238  -927.190417
      -776.685796  -926.966189
      -774.142834  -925.358069
      -772.403094  -922.585284
      -772.440360  -923.956962
      -772.441189  -925.684872
      -774.428503  -927.384524
      -773.913053  -924.503643
      -774.886156  -927.099414
      -775.765438  -928.340201
      -774.861734  -928.893868
      -775.667048  -928.696775
      -775.743710  -928.577516
      -774.221624  -927.904608
      -777.026030  -928.565705
      -776.949026  -930.314812
      -777.633022  -928.882116
      -776.681241  -926.547104
      -776.588097  -926.484974
      -775.353086  -928.990532
      -776.900732  -926.492627
      -777.271179  -929.725060
      -776.996571  -929.427237
      -775.997841  -929.094193
      -777.287652  -929.678570
      -776.982289  -928.925520
      -778.174991  -931.785503
      -776.499247  -928.311558
      -776.888228  -928.958921
      -776.893609  -931.071630
      -777.798252  -930.086085
      -777.461191  -928.303478
      -777.762275  -930.093117
      -777.683431  -929.458366
      -777.232143  -929.072927
      -775.896404  -928.516094
      -778.071622  -929.411045
      -777.954958  -929.179204
      -775.741494  -928.309240
      -775.892825  -923.293676
      -774.118240  -923.462672
      -772.742485  -920.561584
      -775.430336  -926.360797
      -774.332721  -924.428493
      -774.897748  -924.447925
      -775.861603  -924.512165
      -777.655033  -928.993444
      -776.742448  -927.718264
      -776.749966  -929.414737
      -774.871793  -925.922792
      -776.414905  -928.407044
      -773.300885  -925.367104
      -774.019946  -925.153709
      -771.695970  -921.016641
      -773.205867  -925.272253
      -771.332942  -923.871202
      -775.222481  -923.936460
      -772.881093  -922.173530
      -775.528887  -926.250595
      -770.839559  -924.831777
      -768.793681  -921.165903
      -768.566980  -920.648221
      -768.380971  -922.281459
      -765.251304  -918.896035
      -769.645384  -922.103334
      -768.785425  -921.568852
      -768.865895  -924.885912
      -770.048296  -926.224837
      -770.061835  -924.015330
      -770.461618  -924.587223
      -772.314902  -926.259879
      -772.482432  -923.704729
      -770.897654  -924.939769
      -772.866075  -926.152302
      -770.492127  -923.681103
      -768.596915  -919.527235
      -766.638112  -918.862828
      -766.934525  -919.873166
      -766.659398  -920.269984
      -766.609978  -921.332061
      -766.271742  -915.568322
      -760.860983  -918.042166
      -756.840965  -909.629719
      -758.032594  -908.948459
      -763.808081  -925.145688
      -761.332950  -912.266977
      -754.156030  -898.868685
      -753.375942  -915.440545
      -754.139344  -912.926957
      -755.271647  -912.921980
      -757.785177  -909.280243
      -756.145727  -909.477193
      -756.354021  -907.537885
      -758.229310  -909.410816
      -758.763179  -900.388397
      -760.482745  -908.204448
      -761.493374  -914.546465
      -765.250493  -915.865289
      -766.118314  -912.125333
      -767.261248  -916.909251
      -765.707430  -918.266558
      -766.141652  -914.569785
      -768.021555  -914.796493
      -769.401184  -915.675799
      -767.860171  -914.886481
      -768.334350  -914.461379
      -766.860814  -912.346680
      -762.011377  -909.907140
      -764.405116  -907.828963
      -764.821970  -912.543785
      -766.725218  -916.561258
      -766.705299  -917.429842
      -769.256765  -914.310944
      -767.987367  -914.438865
      -768.219388  -917.970433
      -769.518179  -915.170977
      -768.806204  -915.923272
      -769.027680  -913.866543
      -768.745671  -919.396662
      -767.531807  -917.503656
      -767.721643  -915.527889
      -765.892994  -913.281689
      -758.198816  -919.502330
      -758.686807  -909.621423
      -764.316422  -919.305886
      -765.960343  -928.197414
      -765.802412  -926.719872
      -768.864311  -929.087857
      -767.722611  -924.572946
      -765.710620  -920.677608
      -765.892990  -926.109110
      -765.554604  -926.801118
      -767.916863  -924.236951
      -769.143961  -927.660950
      -771.546062  -928.355712
      -771.907719  -929.499852
      -772.612645  -927.087232
      -772.137977  -929.736303
      -770.582172  -925.527894
      -771.506090  -927.125785
      -772.765879  -927.938544
      -771.034673  -928.854904
      -770.976996  -927.241777
      -773.186345  -930.211671
      -771.965900  -929.342585
      -770.313830  -925.526488
      -768.778638  -927.596270
      -766.327439  -925.061765
      -764.241248  -916.240492
      -765.607179  -924.032465
      -766.890878  -920.216975
      -767.289424  -919.694613
      -767.039289  -920.049175
      -768.208611  -915.986442
      -767.330974  -914.450150
      -768.345787  -920.031459
      -762.289645  -920.475806
      -761.992869  -923.075312
      -762.742986  -921.459577
      -764.608350  -915.370711
      -765.647198  -919.116294
      -765.670238  -908.164060
      -765.457364  -917.537907
      -764.744466  -918.939079
      -767.741452  -929.436226
      -765.648572  -911.749135
      -767.627703  -923.177464
      -768.995969  -925.805664
      -768.995419  -926.574546
      -768.311127  -922.345351
      -756.995803  -903.603445
      -731.149309  -977.200418
      -765.715767  -916.132991
      -761.320173  -908.290773
      -751.229897  -929.216190
      -612.301713  -621.401432
      -752.883476  -911.116464
      -747.173134  -908.086592
      -734.075709  -898.999421
      -588.257879  -580.141107
      -717.411704  -897.050760
      -700.600829  -868.752321
      -682.145689  -848.018772
      -665.104162  -859.766474
      -648.350378  -845.005458
      -482.120813  -716.528864
      -447.409672  -651.433786
      -416.635771  -666.647643
      -339.201343  -625.145004
      -334.205319  -655.710186
      -314.192063  -627.796813
      -276.826602  -559.122547
      -187.915924  -573.947964
      -138.545853  -562.472182
      -101.678189  -553.102402
       -63.152664  -497.405721
       -34.413588  -462.572230
         5.368315  -494.210096
        44.674134  -518.737683
        66.796438  -496.562903
        79.800756  -479.064739
       130.768404  -427.708420
       185.901212  -450.608743
       320.148924  -453.687219
       393.737653  -410.240794
       486.208100  -402.606056
       730.316551  -286.044705
       663.631227  -362.701005
       700.749448  -444.966646
       723.007088  -406.232920
      1010.816429  -177.240886
       840.787554  -352.709298
       879.386240  -427.450072
      1381.810742  1303.522391
       910.504636  -322.738894
      1024.673210   748.232750
       978.868855  -253.068081
      1009.877875  -200.106530
      1040.486816  -224.983281
      1090.502496  -224.821322
      1192.178573   -84.931637
      1741.073362  -410.541811
      1722.524110   -53.768368
      2240.613075  -377.284225
      2771.738115  -102.344694
      3045.380482  -566.270222
      3358.381362  -510.133773
      3733.581923  -485.899928
      3636.969574  -451.830189
====================================================================================================
     Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
         0.410390    -1.016982
         0.244345    -0.887712
        -0.604512     1.870194
         0.052863     0.267310
         0.172454    -0.686076
         0.493504    -2.168463
         0.256982     0.682521
         0.282419     1.224372
        -0.120215    -0.151363
         0.470569    -0.596769
        -0.712928     3.297131
        -0.206705     0.593161
         0.270716     1.251168
         0.035082     0.669838
        -0.260164     3.650265
         0.455603    -0.780557
        -0.625120     0.857610
         0.096562    -1.893620
         4.557617     0.821259
         2.818762     2.434326
        -0.356398    -0.710058
         0.357638    -1.482154
         0.009078    -3.168765
         0.060553    -1.094052
         0.703710    -0.453940
        -0.369835    -0.258368
        -0.296989     1.199560
         8.578693    33.415720
        -6.834668   -20.330776
         4.786344    14.622480
        -0.726743    -4.453879
         0.049915     2.062093
         0.345895    -4.233743
         1.175834    -6.451939
         1.155704     1.581578
         1.414405    -6.865838
        -0.364250     1.857080
         0.383151     1.281805
         0.378430    -0.833398
        -0.319480    -0.043020
         0.714908     0.601595
        -0.504583     0.297625
        -0.106531     1.723294
        -0.851890    -1.368870
         0.902923     0.661937
         0.296767    -0.288995
        -4.128203    -6.580225
         0.433497    -0.838549
        -0.338571     3.400751
        -0.307924    -0.821879
        -0.843812    -2.529127
         0.697640     1.024196
         0.271398     0.463658
        -0.303762    -3.290305
         0.081355     3.562421
         0.088723    -1.030777
        -0.337792     2.114420
         0.782507    -0.357931
         0.461791     0.147218
         2.128137     0.252553
        -0.929798    -0.712428
         0.215904     4.305728
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         1.070853    -0.971898
        -0.031818    -0.835695
         0.127610    -2.258512
====================================================================================================
     Stress (kbar)
----------------------------------------------------------------------------------------------------
      -284.690068  -276.108220
        -5.084598   -11.085458
        -7.999375     7.985095
      -276.199765  -284.466405
        30.492911     4.812757
      -270.076721  -410.309329
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         0.987723    18.244519
        -5.667390     1.926930
      -280.480409  -280.597094
        33.645523    21.677431
      -278.222260  -373.825376
      -293.644643  -330.230908
         1.491302    11.021344
        -8.026555    -6.952581
      -282.822053  -314.689947
        27.758905    19.574968
      -290.950495  -338.851101
      -294.164132  -332.197612
        -1.273360    13.983498
        -8.283520     0.241660
      -277.932084  -314.976803
        28.386329    18.770547
      -278.563814  -300.674657
      -282.261984  -301.428927
        -1.974617     7.583421
        -7.803150    -6.232363
      -268.317707  -288.632115
        29.818602    21.174100
      -246.036108  -245.777282
      -257.699621  -258.821796
         1.906357     2.057259
        -2.628990     4.138003
      -254.631047  -251.039703
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      -209.156324  -206.777280
      -236.557318  -219.190928
         3.004764    -3.546293
        -9.367171    -7.925175
      -241.022164  -215.288485
        25.466013    20.784589
      -201.515345  -163.791627
      -217.543894  -215.656489
         2.726040    -1.676434
        -5.246769   -15.815233
      -223.246773  -189.977018
        22.350104    18.605633
      -179.318115  -129.179278
      -190.210988  -202.699858
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        -0.547120   -12.753009
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         6.439972    -5.569306
        10.148511    12.351784
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