****************************************************************************************************
     Results at          0 MD step.
====================================================================================================
     Total energies (eV)
----------------------------------------------------------------------------------------------------
      -496.201530  -495.539761
      -562.440158  -563.086350
      -600.682773  -600.546458
      -618.628449  -618.524621
      -626.911675  -627.039829
      -628.382936  -628.267288
      -627.424571  -627.152976
      -630.224120  -629.964556
      -638.829881  -638.621390
      -648.780638  -648.529687
      -656.600894  -656.279940
      -667.041741  -666.909284
      -678.372706  -678.739317
      -688.754235  -689.190292
      -697.172029  -697.425838
      -702.423962  -702.590743
      -706.189269  -706.478905
      -709.029551  -709.748604
      -712.105747  -713.318182
====================================================================================================
     Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
        -0.341394    -0.291624
        -0.362865    -0.296118
        -0.484667    -0.613391
         0.362924     0.330209
         0.343924     0.346694
         0.478930     0.418004
        -0.017222     0.010777
         0.007153     0.236356
        -0.844369    -0.848868
         0.350595     0.376276
         0.336191     0.279881
         0.474258     0.454914
         0.319258     0.307735
        -0.398820    -0.394653
        -0.563597    -0.634341
        -0.067860    -0.074323
        -0.676506    -0.722889
         0.234083     0.264850
        -0.017582    -0.003988
         0.018224     0.047855
        -0.816811    -0.772319
         0.011378     0.053828
         0.296308     0.295007
         1.711779     1.742054
        -0.359722    -0.401341
        -0.317813    -0.213598
         0.258341     0.371247
         0.027981     0.050852
         0.691467     0.618117
         0.319663     0.254759
        -0.009018    -0.032564
        -0.012185    -0.077547
         0.121359     0.113874
         0.050827    -0.036896
        -0.011483    -0.126599
         0.263495     0.243329
        -0.311350    -0.265338
        -0.315311    -0.296641
        -0.457876    -0.391930
        -0.022150    -0.045074
        -0.058274    -0.068817
         0.127854     0.112863
         0.051727     0.033859
        -0.131947    -0.197718
        -1.238272    -1.254404
        -0.075166    -0.141059
        -0.168078    -0.028862
         1.823640     1.831899
         0.359682     0.282011
         0.321250     0.479111
        -0.277640    -0.231256
        -0.310415    -0.294378
        -0.393573    -0.406173
         0.484798     0.490032
         0.006461    -0.023531
        -0.016613    -0.079180
        -0.815510    -0.835563
        -0.357860    -0.402911
         0.309342     0.399336
         0.464346     0.445811
        -0.111957    -0.038709
        -0.253958    -0.285170
         1.563672     1.721268
         0.331148     0.345852
         0.198402     0.097352
        -1.193799    -1.220175
        -0.102391    -0.061580
         0.069639    -0.212396
         0.724023     0.673794
        -0.012678    -0.014362
         0.025897     0.115981
         0.528279     0.575998
         0.034164     0.001363
        -0.539186    -0.588679
         0.108199     0.110711
        -0.075028    -0.152521
         0.235620     0.140166
        -0.938592    -1.095330
        -0.254472    -0.255494
         0.276143     0.276674
        -0.256023    -0.215942
         0.017941     0.091829
         0.596493     0.443137
        -0.261743    -0.267403
         0.272698     0.304937
         0.296653     0.176000
        -0.405291    -0.425684
        -0.367261    -0.438001
        -0.051569    -0.089534
        -0.906384    -0.776861
         0.037154     0.068983
         0.123666     0.167787
         1.216332     1.165995
         0.029790     0.056466
        -0.570787    -0.598149
         0.047597     0.078504
        -0.015979    -0.015818
         0.574850     0.511995
        -0.056939    -0.020115
        -0.378010    -0.398665
        -0.239878    -0.116345
        -0.559176    -0.596792
         0.282430     0.312356
        -0.273810    -0.292657
         0.231357     0.208282
         0.345057     0.221461
         0.475664     0.561343
        -0.455515    -0.548224
         0.116232     0.171857
        -0.346394    -0.130406
        -0.419161    -0.493364
        -0.024170    -0.006748
        -0.034183    -0.110775
        -0.555253    -0.633791
         0.004219     0.014364
         0.019265    -0.123929
         0.520772     0.572757
        -0.016618     0.021173
        -0.025588    -0.074257
        -0.550909    -0.515010
        -1.678646    -1.640964
       -14.639426   -14.545380
        -3.523808    -3.483919
        -0.886541    -0.936762
        -6.573997    -6.677258
        15.582667    15.425290
       -11.823321   -11.694163
       -53.082591   -53.292093
         6.974086     7.036281
        -1.323548    -1.368831
       -14.331221   -14.276436
        -2.633155    -2.705346
        -0.869901    -0.922430
        -6.596144    -6.669947
        15.513568    15.335331
       -11.220082   -11.287524
       -52.844684   -52.700653
         7.472933     7.577515
        -0.835785    -0.873706
        -6.564135    -6.644735
        15.547023    15.400247
        -0.900468    -0.894745
        -6.582352    -6.642470
        15.557985    15.363051
        -1.589566    -1.514667
       -14.247874   -14.091518
        -3.027197    -2.903570
        -8.413072    -8.373342
         2.347107     2.450928
        -9.253422    -9.224744
        -0.840596    -0.865951
        -6.589621    -6.637693
        15.531367    15.449897
       -11.347736   -11.481558
       -52.767909   -52.806584
         7.129821     7.216641
        -1.925500    -1.895213
       -14.590341   -14.355116
        -3.489090    -3.389021
        -8.469394    -8.296054
         2.236296     2.443429
        -9.255431    -9.239670
        -0.860533    -0.891876
        -6.574545    -6.673869
        15.551014    15.337094
       -11.953849   -11.868463
       -53.114521   -53.198978
         6.572135     6.838803
        -1.265036    -1.256895
       -14.309853   -14.358474
        -2.752325    -2.758063
        -8.416178    -8.312998
         2.426241     2.452528
        -9.265911    -9.212226
        -0.893756    -0.926368
        -6.579180    -6.660896
        15.556468    15.414788
       -11.316532   -11.311909
       -52.872017   -52.993497
         7.544965     7.731312
        -1.896348    -1.847515
       -14.099684   -14.076902
        -3.324500    -3.336899
        -8.437921    -8.279588
         2.280044     2.435011
        -9.257118    -9.157552
        -0.825887    -0.904712
        -6.568787    -6.645795
        15.550901    15.283616
       -11.614769   -11.610592
       -52.804662   -52.605668
         6.741954     6.911044
        -8.451788    -8.221248
         2.270596     2.441642
        -9.257464    -9.272009
        -8.414401    -8.307121
         2.416296     2.495531
        -9.248634    -9.245465
        -1.978341    -1.979223
       -14.289680   -14.279781
        -3.446324    -3.460590
        -8.469679    -8.286193
         2.242566     2.423703
        -9.270721    -9.179974
       -11.861592   -11.821551
       -52.949737   -53.041608
         6.522493     6.859438
        -1.359732    -1.477288
       -14.391161   -14.592999
        -3.046788    -3.165104
        -8.428752    -8.313761
         2.360221     2.424445
        -9.255052    -9.077525
       -11.557336   -11.418949
       -52.979082   -52.990094
         7.343735     7.482460
         7.613896     7.593607
        -1.964096    -1.985890
         3.168992     3.138927
        13.901304    13.755879
        44.680593    44.654548
       -16.672756   -16.413012
        -0.097357    -0.084555
         3.265754     3.207662
        -2.372533    -2.392940
         0.408781     0.455279
        -0.183638    -0.160194
         3.841150     3.842217
         1.292694     1.159087
        15.354085    15.355188
         4.010721     3.974863
        -0.696090    -0.667441
        10.655957    10.612781
        -2.424761    -2.254103
         7.603081     7.545300
        -1.929097    -1.990694
         3.241939     3.103326
        14.004883    13.858780
        44.540991    44.672368
       -16.639721   -16.481625
        -0.082229    -0.066519
         3.255470     3.273050
        -2.242616    -2.338537
         0.404364     0.445698
        -0.120830    -0.051782
         3.792061     3.797764
         1.314108     1.309989
        14.587699    14.766323
         3.925745     3.955322
        -0.681807    -0.743127
        10.680515    10.620229
        -2.163385    -2.058140
        14.118137    13.991279
        44.955234    44.962697
       -16.441279   -16.405551
         0.414765     0.427706
        -0.152401    -0.138962
         3.869128     3.744539
        -0.688255    -0.642127
        10.651053    10.677713
        -2.432696    -2.390160
         0.399126     0.426417
        -0.176805    -0.142494
         3.814964     3.877552
        -0.698255    -0.633790
        10.693843    10.636804
        -2.303572    -2.285452
         7.580019     7.512520
        -1.969405    -1.989435
         3.253953     3.038673
        14.133688    13.972790
        44.734613    44.744590
       -16.481994   -16.323619
        -0.067821    -0.046514
         3.202625     3.215260
        -2.144469    -2.275961
         0.421942     0.439229
        -0.130389    -0.114644
         3.828993     3.781252
         1.323567     1.301538
        14.718658    14.870342
         3.909654     3.772166
        -0.676776    -0.637221
        10.646546    10.724480
        -2.177064    -2.235791
         7.600144     7.549316
        -1.974099    -1.979077
         3.192019     3.230951
        14.027360    13.980758
        44.837574    44.653057
       -16.556945   -16.570427
        -0.102243    -0.051275
         3.242411     3.194813
        -2.277083    -2.351034
         0.403311     0.397012
        -0.138749    -0.086125
         3.868602     3.815583
         1.261433     1.225644
        15.415113    15.300432
         3.816887     3.750499
        -0.689827    -0.566903
        10.653883    10.591078
        -2.490565    -2.428808
         7.621545     7.552714
        -1.934865    -1.975731
         3.221237     3.070729
        13.910696    13.911233
        44.491333    44.662176
       -16.708009   -16.561531
        -0.091091    -0.073145
         3.289795     3.198769
        -2.309165    -2.256696
         0.395165     0.454302
        -0.168466    -0.115422
         3.774333     3.833689
         1.320931     1.277749
        14.755041    14.754990
         4.068532     4.069096
        -0.689206    -0.687534
        10.700690    10.662898
        -2.205765    -2.250995
         7.584668     7.523716
        -2.012655    -2.028486
         3.245960     3.081133
        14.173840    13.911194
        44.919280    44.647839
       -16.422093   -16.188071
        -0.075152    -0.040921
         3.196855     3.212989
        -2.066483    -2.177242
         0.425745     0.427371
        -0.146614    -0.102028
         3.857695     3.841337
         1.292332     1.244466
        15.030784    15.133821
         3.896986     3.843955
        -0.684275    -0.699171
        10.653599    10.699861
        -2.302934    -2.179025
         7.593406     7.543092
        -2.006542    -1.984240
         3.228276     3.032359
        -0.091498    -0.052498
         3.221108     3.136556
        -2.121678    -2.190260
         1.248713     1.367133
        15.332425    15.517068
         3.738046     3.749311
         7.624232     7.576567
        -1.960135    -2.013048
         3.185282     3.180588
        13.850704    13.746973
        44.553841    44.531631
       -16.742107   -16.541948
        -0.091333    -0.082587
         3.283919     3.228224
        -2.360982    -2.360911
         1.301050     1.311892
        15.045948    14.967539
         4.150580     4.074693
        -0.320948    -0.291726
        -0.404975    -0.361791
        -0.619565    -0.713989
         0.290827     0.273073
         0.566309     0.538446
         0.468595     0.381945
         0.148567     0.170852
         0.107251     0.313074
        -0.707639    -0.728765
         0.463609     0.483705
         0.500977     0.452020
         0.327674     0.299010
         0.322808     0.315701
        -0.344616    -0.344263
        -0.535157    -0.572295
        -0.096860    -0.107869
        -0.540568    -0.615041
         0.256928     0.240087
         0.228309     0.214934
         0.008703     0.047765
        -0.791610    -0.762370
        -0.079955    -0.039297
         0.236670     0.223822
         1.617593     1.601534
        -0.381080    -0.417893
        -0.628733    -0.538419
         0.419485     0.524146
         0.001753     0.029524
         0.846464     0.749205
         0.202615     0.147756
        -0.040095    -0.064119
         0.118320     0.048004
         0.245085     0.240642
        -0.015904    -0.066992
        -0.057188    -0.160671
         0.256170     0.220749
        -0.237233    -0.224590
        -0.312298    -0.290687
        -0.462554    -0.396381
        -0.052682    -0.044150
        -0.185651    -0.202095
         0.077325     0.068478
        -0.090232    -0.103267
        -0.259444    -0.319983
        -1.310056    -1.327651
        -0.142018    -0.176192
        -0.254060    -0.170027
         1.885977     1.792315
         0.387935     0.335204
         0.310239     0.451837
        -0.322459    -0.281568
        -0.150044    -0.150012
        -0.424080    -0.446552
         0.421960     0.402559
        -0.096626    -0.114504
        -0.008999    -0.079572
        -0.825336    -0.822711
        -0.403243    -0.445342
         0.303691     0.379818
         0.397603     0.367622
        -0.027697     0.031641
        -0.246778    -0.272598
         1.491093     1.480660
         0.300924     0.316984
         0.117260     0.045381
        -1.115522    -1.134224
        -0.219092    -0.184174
        -0.027423    -0.253220
         0.653563     0.561665
        -0.138600    -0.126682
         0.070426     0.150442
         0.537446     0.579970
         0.211979     0.185142
        -0.516560    -0.564047
         0.082061     0.084516
         0.014045    -0.035473
         0.315647     0.261127
        -0.832768    -0.915359
        -0.366188    -0.366467
         0.130735     0.145643
        -0.222237    -0.186590
         0.143563     0.190535
         0.830882     0.702145
        -0.162915    -0.149914
         0.270586     0.288172
         0.101688     0.008386
        -0.267510    -0.273314
        -0.515807    -0.556390
        -0.175609    -0.179848
        -0.902097    -0.803733
         0.041181     0.062722
         0.174107     0.199098
         1.196670     1.174684
        -0.185997    -0.172428
        -0.284100    -0.289890
        -0.101401    -0.060943
         0.029900     0.046714
         0.322510     0.259155
        -0.127274    -0.099014
        -0.416246    -0.429374
        -0.324421    -0.212804
        -0.836674    -0.883022
         0.334930     0.354433
        -0.152095    -0.166176
         0.408947     0.401246
         0.293788     0.190498
         0.427474     0.478448
        -0.447045    -0.491247
         0.264026     0.288584
        -0.185930    -0.023395
        -0.367887    -0.445482
        -0.070346    -0.044323
         0.010008    -0.059564
        -0.627230    -0.699073
         0.110739     0.114864
        -0.039229    -0.166817
         0.623348     0.654136
        -0.084153    -0.045149
        -0.091159    -0.131774
        -0.537230    -0.509776
        -0.951032    -0.911353
        -9.069343    -8.996780
        -3.851946    -3.880807
        -0.846040    -0.895820
        -5.961468    -5.996246
        14.809070    14.915532
        -2.022213    -2.003807
       -23.955517   -24.360491
        -3.793558    -3.871682
        -1.151706    -1.182117
       -10.800915   -10.744998
        -2.917051    -2.983663
        -0.127704    -0.162796
        -6.382555    -6.424819
        14.070125    14.191856
        -0.721096    -0.922724
       -23.458574   -23.461726
        -3.700677    -3.836692
        -0.643332    -0.645897
        -6.025165    -6.021322
        13.431237    13.582906
        -0.530429    -0.549207
        -6.163348    -6.169149
        14.187882    14.183606
        -0.923112    -0.889052
        -9.667418    -9.584224
        -3.231158    -3.209536
        -7.776323    -7.961628
         3.302786     3.185050
        -8.765599    -8.725682
        -0.593772    -0.580561
        -6.269461    -6.237519
        14.284274    14.317329
        -1.119551    -1.326105
       -21.832641   -21.743479
        -4.446443    -4.623986
        -1.024047    -1.022346
        -8.764348    -8.566382
        -3.805411    -3.746603
        -5.863514    -5.910205
         1.241741     1.243441
        -8.403803    -8.467482
        -0.629411    -0.613345
        -5.682826    -5.721865
        13.915180    13.986333
        -3.112520    -3.170663
       -22.835448   -22.927604
        -4.215102    -4.239443
        -0.482758    -0.505266
        -9.336295    -9.383730
        -3.060844    -3.069375
        -6.147196    -6.400822
         1.994564     1.879984
        -6.952628    -6.992990
        -0.857966    -0.855368
        -6.061313    -6.115843
        13.697318    13.861781
        -1.794189    -1.873608
       -23.996344   -24.317002
        -2.952731    -3.038739
        -1.252286    -1.220948
       -10.053464   -10.071332
        -3.445377    -3.450679
        -6.108825    -6.217333
         2.549991     2.495008
        -7.981193    -7.957954
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         2.122705     2.171617
         1.118210     1.184590
====================================================================================================
     Stress (kbar)
----------------------------------------------------------------------------------------------------
       344.206464   314.623594
       174.850828   173.266183
       -28.740987   -28.907522
       824.604153   782.319478
      -133.435390  -133.383242
       451.064278   440.438548
       309.271214   313.689147
        95.062938    94.852931
        -6.306587    -7.293137
       558.359790   565.852531
       -39.846640   -42.107685
       400.175043   409.888588
       291.742575   299.132112
        48.431842    46.746327
        -1.580030    -1.482080
       377.347325   374.432881
        17.891710    19.934444
       355.383165   361.969786
       289.904986   296.835153
        29.217386    29.693402
       -10.578426   -10.075053
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