****************************************************************************************************
     Results at          0 MD step.
====================================================================================================
     Total energies (eV)
----------------------------------------------------------------------------------------------------
      -297.531758  -297.696571
      -297.631327  -297.745817
      -297.761164  -297.841413
      -297.899072  -297.970197
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      -298.044030  -297.888171
      -298.158836  -298.056577
      -298.417479  -298.234630
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      -297.738565  -297.732876
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      -297.799863  -297.731594
      -298.022788  -297.929093
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      -297.800350  -297.660221
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      -297.702874  -297.630560
      -297.838807  -297.813531
      -297.950692  -297.963101
      -297.807720  -297.820600
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      -298.325317  -298.274776
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      -295.188283  -295.403692
      -294.476983  -294.941648
      -295.242513  -295.287855
      -294.934374  -295.138923
      -295.042793  -294.864181
      -294.839794  -295.003698
      -295.452964  -295.280351
      -294.809448  -295.049352
      -294.319754  -294.716947
      -294.932038  -295.069774
      -295.157718  -294.948615
      -295.551414  -295.372859
      -295.884246  -295.704598
      -295.227563  -295.265583
      -294.631686  -294.854649
      -294.737640  -294.780776
      -294.705250  -294.595685
      -295.102798  -294.890920
      -294.805522  -294.719390
      -293.888124  -294.075003
      -294.312964  -294.323837
      -294.674774  -294.805195
      -294.459875  -294.420467
      -294.706601  -294.560026
      -295.272235  -295.072395
      -294.095788  -294.182969
      -295.111088  -295.138840
      -294.720457  -294.629190
      -294.482179  -294.405204
      -294.711283  -294.866470
      -295.590115  -295.613896
      -294.957064  -295.012556
      -295.519443  -295.423279
      -295.355325  -295.273993
      -295.149407  -295.053280
      -294.627550  -294.715102
      -294.446940  -294.692209
      -294.979858  -294.883732
      -295.047394  -295.112573
      -294.570424  -294.611877
      -295.272229  -295.154658
      -294.672682  -294.624082
      -294.698520  -294.695092
      -294.627230  -294.579384
      -294.660971  -294.751214
      -294.660753  -294.620490
      -294.905984  -294.687256
      -294.388649  -294.720416
      -294.784840  -294.807246
      -293.343601  -293.706658
      -294.334040  -294.273836
      -293.653938  -293.933393
      -294.322655  -294.233389
      -295.339454  -295.356913
      -295.292348  -295.260240
      -295.334831  -295.385362
      -295.204139  -295.275177
      -294.952422  -294.816570
      -294.354242  -294.533596
      -294.211169  -294.409938
      -294.426484  -294.251048
      -294.490657  -294.652036
      -294.328177  -294.354848
      -295.162121  -295.297236
      -294.919067  -295.005950
      -295.011923  -295.135352
      -294.865563  -295.017935
      -295.151258  -295.077143
      -295.308306  -295.264874
      -295.055347  -294.949200
      -294.430902  -294.476118
      -295.119804  -294.920045
      -294.408809  -294.455094
      -294.273502  -294.188620
      -294.785402  -294.554108
      -294.242230  -294.598571
      -294.891722  -295.196195
      -293.934465  -294.012087
      -294.995971  -295.021253
      -295.365598  -295.406173
      -294.461074  -294.260060
      -293.934371  -293.971595
      -294.738671  -294.707777
      -293.894778  -294.390906
      -294.111957  -294.198617
      -293.999017  -293.831994
      -294.770253  -294.887096
      -294.277535  -294.477522
      -293.962777  -293.979614
      -294.338509  -294.404405
      -294.455214  -294.493127
      -294.238992  -294.011579
      -293.786740  -293.761020
      -293.891188  -293.775968
      -294.601418  -294.639783
      -293.942303  -294.460481
      -294.124515  -294.242282
      -294.162383  -294.643800
      -293.854727  -293.745771
      -294.371936  -294.423316
      -293.733774  -294.005805
      -294.718326  -294.660019
      -293.912612  -293.938043
      -294.754833  -294.949693
      -293.895618  -294.140311
      -294.058655  -294.027031
      -293.634546  -293.573865
      -294.336867  -294.261343
      -293.560309  -293.679387
      -293.321508  -293.523909
      -293.232909  -293.522480
      -294.016277  -293.816712
      -293.185968  -293.179351
      -294.111878  -294.239973
      -294.733277  -294.629726
      -293.853741  -294.137532
      -293.949692  -294.140392
      -295.136097  -295.387496
      -293.904443  -294.015363
      -293.776667  -293.913653
      -293.585214  -293.706444
      -294.771518  -294.922714
      -293.596673  -294.150108
      -293.657393  -293.786464
      -294.498742  -294.216173
      -294.897592  -295.001766
      -295.209423  -295.006206
      -294.397833  -294.463240
      -294.827675  -294.649571
      -294.338131  -294.227670
      -293.775852  -293.923211
      -293.747217  -293.742934
      -293.024641  -293.243121
      -294.133564  -294.233972
      -293.012263  -292.998002
      -293.013106  -293.153571
      -294.266975  -294.269489
      -293.947006  -294.070478
      -294.015109  -294.206483
      -293.493458  -293.768220
      -292.772267  -292.688029
      -294.156454  -294.195874
      -293.620607  -293.601882
      -292.761708  -293.194566
      -293.432908  -293.623397
      -292.365159  -292.820444
      -293.308055  -293.116079
      -293.914939  -293.535847
      -293.509756  -293.339387
      -294.104488  -294.053979
      -294.033266  -294.192263
      -293.771150  -293.721358
      -292.479368  -292.698611
      -293.567391  -293.655238
      -292.187342  -292.504535
      -294.353025  -294.442031
      -293.663487  -293.842978
      -292.522907  -292.692978
      -293.239503  -293.110674
      -294.094637  -294.059280
      -294.192245  -294.076770
      -293.853035  -294.048904
      -293.951777  -293.797437
      -294.120555  -293.945148
      -293.570357  -293.898854
      -292.470327  -293.290644
      -292.562916  -292.576091
      -292.546273  -292.688759
      -294.447878  -294.213466
      -292.973949  -292.915889
      -293.215867  -292.999261
      -292.908021  -292.717599
      -292.951571  -293.179614
      -293.370368  -293.462122
      -293.309327  -293.293666
      -294.149997  -294.031849
      -292.969336  -293.519532
      -292.709931  -292.702792
      -293.502512  -293.582107
      -293.220124  -293.308652
      -293.252776  -293.641457
      -294.227797  -294.084243
      -293.113756  -293.318077
      -293.452081  -293.630520
      -292.878133  -293.171977
      -292.373340  -292.409476
      -292.514498  -292.819652
      -293.399032  -293.454804
      -293.664030  -293.446331
      -292.010336  -292.217801
      -292.690909  -292.766515
      -293.195122  -293.375051
      -291.579255  -291.356247
      -291.510143  -291.733733
      -292.269027  -292.058266
      -292.282221  -291.971219
      -293.368426  -293.162394
      -292.975496  -292.872944
      -291.843133  -291.901244
      -293.103980  -293.325572
      -292.478838  -292.440522
      -291.592979  -291.773430
      -292.585081  -292.815698
      -292.513654  -292.539155
      -292.023883  -291.875614
      -292.994254  -293.009976
      -292.663666  -292.307032
      -292.777968  -292.518760
      -291.639356  -291.991770
      -293.046702  -292.876613
      -292.776327  -292.668066
      -292.834080  -293.280954
      -292.475442  -292.675346
      -293.356910  -293.022674
      -293.068933  -292.827140
      -292.668088  -292.565150
      -292.059339  -292.094570
      -291.902396  -292.113549
====================================================================================================
     Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
         0.015347    -0.180939
         0.300298     0.185353
         0.212949     0.281119
         0.051113     0.221850
         0.025973     0.125592
         0.131871     0.249213
         0.015466     0.065260
        -0.247591    -0.198274
         0.355446     0.313846
        -0.010849    -0.052291
        -0.006041     0.037598
        -0.138647    -0.254395
         0.011820     0.052733
         0.007563    -0.035661
         0.138641     0.254034
        -0.014316    -0.063553
         0.246940     0.197561
        -0.357344    -0.315193
        -0.051804    -0.223206
        -0.026266    -0.126004
        -0.132626    -0.249761
        -0.011417     0.184715
        -0.299594    -0.184610
        -0.215117    -0.282453
         0.000523     0.000468
        -0.000915    -0.000157
        -0.001811    -0.001169
         0.000370     0.000035
        -0.000584    -0.000311
        -0.000839    -0.000915
         0.001613     0.001599
        -0.002351    -0.001096
        -0.000537    -0.000839
        -0.000546     0.000253
         0.000967     0.001257
        -0.001155    -0.001367
         0.001173    -0.000016
         0.001090     0.001676
         0.001172     0.000824
         0.001368     0.000816
         0.000744     0.001831
        -0.000102    -0.000393
        -0.000695    -0.001174
         0.003637     0.004017
        -0.001040    -0.001304
        -0.001309    -0.001693
        -0.002554    -0.002179
        -0.001560    -0.001308
         0.034865    -0.037257
         0.172272     0.185416
        -1.248780    -1.306403
         0.138662     0.023759
         0.114688    -0.020358
        -0.147413    -0.082119
         0.946827     1.147021
         0.108433     0.067250
        -0.092573    -0.071115
         0.050903     0.069370
         0.031966     0.005763
        -1.708796    -1.763594
        -0.094936    -0.011690
        -1.023725    -1.298148
         0.007411     0.011741
        -0.946415    -1.146688
        -0.109968    -0.068051
         0.091772     0.069986
         0.170480     0.261511
        -0.099606    -0.076017
        -0.837389    -1.032741
        -0.139620    -0.024480
        -0.112218     0.022459
         0.148923     0.083140
         0.828431     0.731568
        -0.050070     0.089731
        -0.081763    -0.135713
        -0.215621    -0.127522
         0.232510     0.261305
        -0.566893    -0.819126
         0.096469     0.012831
         1.024425     1.298789
        -0.004999    -0.009640
        -0.828641    -0.732525
         0.051073    -0.088146
         0.079934     0.133926
        -0.034342     0.037757
        -0.176948    -0.190929
         1.247591     1.305638
         0.135540     0.122975
         0.294757     0.306330
        -0.014951     0.104409
         0.178186     0.049268
        -0.070115    -0.091575
        -0.173482    -0.115424
        -0.052215    -0.070114
        -0.031321    -0.004718
         1.709660     1.764436
        -0.155888    -0.085745
         0.069601     0.262866
        -0.132622    -0.093693
        -0.176874    -0.048843
         0.067598     0.088078
         0.176304     0.119214
        -0.170270    -0.261639
         0.100377     0.076518
         0.837835     1.033698
        -0.139817    -0.127544
        -0.295589    -0.307392
         0.016966    -0.102752
         0.119425    -0.010291
         0.082005     0.106121
         0.099127     0.128046
         0.216471     0.128441
        -0.234558    -0.262713
         0.567640     0.819550
         0.152933     0.082364
        -0.066961    -0.259809
         0.131860     0.092602
        -0.116305     0.012617
        -0.085832    -0.109360
        -0.095167    -0.124006
         0.006835    -0.176199
         0.281293     0.182098
         0.229086     0.266960
         0.043951     0.212137
         0.042181     0.122869
         0.186149     0.237992
         0.015740     0.064907
        -0.251745    -0.192596
         0.388678     0.299832
         0.006143    -0.043494
        -0.008740     0.037374
        -0.160909    -0.242446
        -0.000759     0.048499
         0.007854    -0.037174
         0.160192     0.241902
        -0.016273    -0.065024
         0.252500     0.193719
        -0.391579    -0.301462
        -0.043892    -0.213243
        -0.040635    -0.122115
        -0.186031    -0.237575
        -0.001826     0.180644
        -0.281466    -0.182105
        -0.232958    -0.270604
        -0.000162     0.000700
        -0.002479    -0.002032
        -0.002297    -0.001632
        -0.001443    -0.003031
         0.005071     0.005863
        -0.010015    -0.008632
        -0.000673     0.000319
         0.004111     0.005461
         0.002390     0.001624
        -0.001766    -0.000529
        -0.001983    -0.002222
        -0.004765    -0.005591
        -0.000695    -0.001714
         0.001087     0.002435
         0.000267     0.000591
        -0.001164    -0.001358
        -0.002715    -0.001257
         0.002138     0.002176
        -0.000178    -0.001124
         0.003927     0.003383
        -0.001200    -0.001080
         0.000432    -0.000493
         0.002028     0.002085
        -0.001208     0.000077
         0.012501    -0.037982
         0.171493     0.190587
        -1.277569    -1.275356
         0.113453     0.020608
         0.072051    -0.020348
        -0.122399    -0.083836
         0.937392     1.109078
         0.094030     0.051452
        -0.093809    -0.053310
         0.059240     0.082742
         0.037981     0.002319
        -1.706347    -1.702072
        -0.109764    -0.017828
        -0.976995    -1.262598
         0.048997     0.024330
        -0.934717    -1.106429
        -0.097180    -0.053909
         0.099037     0.058200
         0.145972     0.262913
        -0.079626    -0.081537
        -0.905527    -1.015167
        -0.114054    -0.020741
        -0.071180     0.020770
         0.126827     0.087667
         0.749116     0.721224
        -0.043646     0.089999
        -0.086394    -0.141778
        -0.209591    -0.129606
         0.247154     0.262043
        -0.521411    -0.802298
         0.107651     0.015652
         0.970506     1.256968
        -0.040734    -0.016945
        -0.739562    -0.713773
         0.041449    -0.091770
         0.081918     0.137872
        -0.016023     0.035245
        -0.171519    -0.191888
         1.273182     1.271103
         0.121479     0.120358
         0.328901     0.302729
        -0.019232     0.101378
         0.183883     0.046090
        -0.090380    -0.090707
        -0.185943    -0.110161
        -0.060206    -0.083250
        -0.032555     0.003238
         1.709236     1.704910
        -0.155319    -0.083091
         0.104322     0.255707
        -0.122274    -0.094422
        -0.181501    -0.044691
         0.086348     0.085210
         0.186902     0.111372
        -0.145985    -0.263143
         0.073823     0.075746
         0.901391     1.011852
        -0.121433    -0.120994
        -0.320989    -0.295537
         0.025084    -0.096330
         0.081596    -0.019845
         0.083224     0.105918
         0.114052     0.124859
         0.203234     0.123742
        -0.246517    -0.260931
         0.527066     0.807701
         0.155349     0.082340
        -0.103858    -0.254824
         0.118228     0.089594
        -0.080576     0.020382
        -0.092883    -0.114424
        -0.109896    -0.121293
         0.010699    -0.162300
         0.247896     0.174081
         0.206262     0.238324
         0.035780     0.192030
         0.038800     0.115331
         0.209687     0.212641
         0.014112     0.069440
        -0.237708    -0.180156
         0.409029     0.272881
         0.027196    -0.027067
        -0.010300     0.033657
        -0.184560    -0.218690
        -0.017839     0.035955
         0.006793    -0.036487
         0.183957     0.217768
        -0.010447    -0.066333
         0.242627     0.184743
        -0.409029    -0.271998
        -0.040280    -0.198078
        -0.038063    -0.114339
        -0.210075    -0.213170
         0.000184     0.172426
        -0.250198    -0.176124
        -0.211794    -0.243512
        -0.001505    -0.000557
        -0.003888    -0.002707
        -0.003684    -0.003653
        -0.001224    -0.002757
         0.012047     0.013175
        -0.011379    -0.009417
        -0.003873    -0.001550
         0.008295     0.010635
         0.004049     0.002661
         0.003380     0.004353
        -0.011460    -0.010751
        -0.007659    -0.009754
        -0.001520    -0.002878
         0.003562     0.005180
         0.001657     0.001875
        -0.008078    -0.007024
        -0.003407    -0.001784
        -0.000920    -0.000005
        -0.000528    -0.001839
         0.004757     0.003731
         0.001924     0.001683
         0.004424     0.002408
         0.005268     0.004650
        -0.003811    -0.001820
        -0.005320    -0.037602
         0.152253     0.192659
        -1.162516    -1.208959
         0.085945     0.015476
        -0.054467    -0.017669
        -0.094448    -0.090524
         0.964327     1.028368
         0.115604     0.021162
        -0.087253    -0.023933
         0.100348     0.111179
         0.022955    -0.010490
        -1.683779    -1.580346
        -0.147382    -0.030033
        -0.864535    -1.185258
         0.097132     0.045755
        -0.965224    -1.029034
        -0.123638    -0.028909
         0.095481     0.032293
         0.134822     0.260257
        -0.084032    -0.084249
        -0.930910    -0.978792
        -0.086014    -0.014843
         0.052799     0.015277
         0.102646     0.097803
         0.721890     0.688503
        -0.053521     0.095499
        -0.098612    -0.151939
        -0.199755    -0.132739
         0.251490     0.263633
        -0.515448    -0.770955
         0.142745     0.025427
         0.851519     1.172312
        -0.086790    -0.036775
        -0.707321    -0.676337
         0.057208    -0.091764
         0.091137     0.145415
         0.001694     0.035017
        -0.153643    -0.195704
         1.156061     1.202366
         0.110017     0.114226
         0.330693     0.289011
        -0.006375     0.091357
         0.165184     0.037604
        -0.084279    -0.088226
        -0.169898    -0.095404
        -0.098828    -0.109346
        -0.012919     0.020600
         1.685484     1.581182
        -0.152959    -0.076286
         0.083608     0.240340
        -0.103801    -0.086472
        -0.165839    -0.039749
         0.079171     0.080652
         0.172684     0.097654
        -0.138776    -0.264874
         0.073939     0.074016
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        -0.635485    -0.857408
====================================================================================================
     Stress (kbar)
----------------------------------------------------------------------------------------------------
       -69.863652   -72.782152
         0.272864     0.220019
         8.532265     5.903345
       -72.577498   -68.502306
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       -71.036574   -68.406050
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         9.188147     5.979951
       -71.488638   -69.060970
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       -85.447997   -86.061474
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       -73.432284   -69.583313
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       -87.604111   -87.581073
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       -88.487679   -89.140327
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       -74.727122   -70.505045
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       -88.969514   -90.475616
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         1.963555     2.635865
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       -75.683693   -70.628833
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       -90.405136   -91.398762
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       -56.404744   -60.147184
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       -14.876007    -6.881804
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       -27.169823   -32.685532
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        59.829442    67.444057
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