[DFTB-Plus-User] XYZ File
Jacek Jakowski
jjakowski at gmail.com
Mon Sep 5 04:29:51 CEST 2022
Most likely the problem is that you are running a sequential dftb in a MPI
parallel mode. This causes MPI launcher start multiple instances of DFTB
to write to same xyz file. You should run it without MPI, and if you need
patallelization then check openMP multithreading.
Jacek
On Sun, Sep 4, 2022, 1:18 PM Oreoluwa Adesina <oadesina at uwyo.edu> wrote:
> Hello,
>
> When I run an MD calculation with Silicon atom, the xyx file that is
> output is not arranged sequentially. The data for the timesteps are dumped
> multiple times and randomly, not in order and a different set of data
> dumped for a particular timestep have different values. Could you please
> suggest solutions to the problem?
>
>
>
>
>
> Below are the input file and a portion of the output file:
>
>
>
> Input:
>
> - Geometry = GenFormat {
> - <<< "Si8-out.gen"
> - }
> -
> - Driver = VelocityVerlet {
> - TimeStep [fs] = 1.0
> - Thermostat = NoseHoover {
> - Temperature [Kelvin] = 300
> - CouplingStrength [cm^-1] = 3200
> - }
> - Steps = 10000
> - MovedAtoms = 1:-1
> - MDRestartFrequency = 100
> - }
> -
> - Hamiltonian = DFTB {
> - SCC = Yes
> -
> - SlaterKosterFiles = Type2FileNames {
> - Prefix = "/project/designlab/Shared/Codes/dftb+sk/pbc-0-3/"
> - Separator = "-"
> - Suffix = ".skf"
> - }
> -
> - KPointsAndWeights = {
> - 3 0 0
> - 0 3 0
> - 0 0 3
> - 0.5 0.5 0.5
> - }
> -
> - MaxAngularMomentum = {
> - Si = "p"
> - }
> -
> - Filling = Fermi {
> - Temperature [Kelvin] = 0
> - IndependentKFilling = No
> - }
> - }
> -
> - Analysis = {
> - CalculateForces = Yes
> - MullikenAnalysis = Yes
> - AtomResolvedEnergies = Yes
> - }
> -
> - ParserOptions {
> - ParserVersion = 8
> - }
> -
>
>
>
> Output:
>
> 8
>
> MD iter: 0
>
> Si 0.00000000 0.00000000 0.00000000 4.00000000
> 2.05756322 -2.57460345 -5.08124372
>
> Si 0.00000000 2.71316715 2.71316715 4.00000000
> -3.83627964 0.68740153 2.68070817
>
> Si 2.71316715 2.71316715 0.00000000 4.00000000
> 2.77806642 1.17502717 -0.26342863
>
> Si 2.71316715 0.00000000 2.71316715 4.00000000
> -1.45645797 2.26936440 -0.67046087
>
> Si 4.06975073 1.35658358 4.06975073 4.00000000
> -2.14510743 -0.32357420 1.32678670
>
> Si 1.35658358 1.35658358 1.35658358 4.00000000
> -1.14186860 6.27873893 -1.06157958
>
> Si 1.35658358 4.06975073 4.06975073 4.00000000
> 1.82361755 -2.13467337 4.45328270
>
> Si 4.06975073 4.06975073 1.35658358 4.00000000
> 1.92046646 -5.37768101 -1.38406478
>
> 8
>
> MD iter: 0
>
> Si 0.00000000 0.00000000 0.00000000 4.00000000
> -0.65628643 -2.11368687 4.39981266
>
> Si 0.00000000 2.71316715 2.71316715 4.00000000
> 1.86724005 -0.56490813 0.17647378
>
> Si 2.71316715 2.71316715 0.00000000 4.00000000
> 3.16153870 1.96984290 3.42383240
>
> Si 2.71316715 0.00000000 2.71316715 4.00000000
> -0.78387359 -0.49467985 -3.46981620
>
> Si 4.06975073 1.35658358 4.06975073 4.00000000
> 3.58132631 6.40415289 -1.14083978
>
> Si 1.35658358 1.35658358 1.35658358 4.00000000
> -2.31130815 -2.88208828 -2.29624831
>
> Si 1.35658358 4.06975073 4.06975073 4.00000000
> -3.64221035 -3.60497009 2.26914068
>
> Si 4.06975073 4.06975073 1.35658358 4.00000000
> -1.21642654 1.28633743 -3.36235523
>
> 8
>
> MD iter: 100
>
> Si -0.00321906 0.00353672 -0.11004837 3.97189114
> 0.46471281 2.45342165 -4.60193450
>
> Si 0.01018726 2.73534569 2.52128247 3.98491637
> -3.15725881 2.65114571 -7.79211656
>
> Si 2.74781360 2.71446001 0.18298227 3.98035186
> -3.98056709 -1.82304339 3.23231367
>
> Si 2.70860105 -0.03115187 2.78579339 4.05205026
> 1.79391156 -1.78918110 0.56147435
>
> Si 4.12149474 1.50147315 4.12461849 4.03194120
> -0.42961903 -4.30625700 6.45888499
>
> Si 1.32673882 1.25881222 1.32800896 3.98675035
> -0.27971890 5.22530979 -0.12725432
>
> Si 1.30763739 3.94257354 4.11137880 4.02489277
> 0.79383385 -0.04023559 0.83802952
>
> Si 4.05974910 4.15395344 1.33498691 3.96720606
> 4.79470561 -2.37116006 1.43060284
>
> 8
>
> MD iter: 100
>
> Si 0.00823147 -0.03260838 0.07801115 4.01442464
> -4.21602113 2.55096475 6.39562716
>
> Si -0.04484030 2.71586142 2.89396890 3.99329632
> 3.60028584 0.39164576 2.06003217
>
> Si 2.74974489 2.72615309 -0.12807516 3.93668454
> -1.78401848 -0.70641682 -5.00173949
>
> Si 2.71282727 0.01703396 2.61580835 4.05194103
> 3.63409141 -3.52847885 3.09000844
>
> Si 4.03827790 1.30127519 4.11869427 3.97872464
> 2.20477255 4.45669575 2.25646417
>
> Si 1.35315631 1.52841042 1.27140424 4.03341284
> 1.36509097 -1.34337669 -3.14779490
>
> Si 1.37902775 4.11959059 4.08695107 3.99047008
> -2.21585411 -1.03648285 -3.53166274
>
> Si 4.08257761 3.90328661 1.34224009 4.00104589
> -2.58834706 -0.78455103 -2.12093480
>
> 8
>
> MD iter: 200
>
> Si -0.03038110 -0.02866590 0.04892995 3.97735380
> -0.80585879 -1.36353912 4.39320737
>
> Si 0.01201881 2.70276380 2.70722596 3.99695367
> 2.70607430 -1.24339641 7.55292615
>
> Si 2.69097102 2.71564676 0.03046456 3.99091130
> 1.20275119 0.05255890 -6.80400600
>
> Si 2.72055374 0.02782636 2.70218865 4.03747439
> -1.14500849 1.99510921 0.19804493
>
> Si 4.08447974 1.40475857 4.05014320 4.01117829
> -0.97852621 -0.64259413 -5.62580011
>
> Si 1.34072009 1.33741942 1.31776277 3.98618326
> 1.11371516 -1.42062854 0.01218547
>
> Si 1.34638280 4.00978260 4.11690901 4.01401463
> 0.75794755 2.18192405 -0.69375932
>
> Si 4.11425779 4.10947130 1.30537881 3.98593065
> -2.85109470 0.44056603 0.96720150
>
> 8
>
> MD iter: 300
>
> Si 0.07307882 0.04784814 0.02894853 4.00888924
> 3.11819954 0.84075516 -6.41329451
>
> Si -0.02209783 2.70816366 2.80324886 4.01292328
> -2.72594181 -0.97288132 2.37898186
>
> Si 2.71668702 2.69151521 -0.12941122 4.01364564
> -1.33803062 0.88765183 -0.52942989
>
> Si 2.72295893 -0.01207021 2.64777430 3.98611182
> 0.02101331 -0.78437549 1.90623135
>
> Si 4.03915004 1.20244134 4.13364084 3.97407528
> -2.55105466 -2.17404848 0.19080430
>
> Si 1.35202779 1.47469732 1.39044050 3.99998076
> 2.64338928 -0.41563676 5.57297053
>
> Si 1.34934586 4.22655977 4.02211079 3.97752455
> 2.37760171 2.06861812 -4.16407936
>
> Si 4.04785227 3.93984767 1.38225031 4.02684944
> -1.54517676 0.54991693 1.05781572
>
> 8
>
> MD iter: 200
>
> Si -0.02518843 0.00429986 -0.03581015 4.00102292
> 2.37375532 -0.27506468 -5.14198390
>
> Si -0.00020921 2.70415757 2.68489479 3.99681932
> -1.01594713 -1.49126386 -4.89332799
>
> Si 2.72532591 2.73735583 -0.03881776 3.97117666
> 0.98878288 -0.03325156 7.16580531
>
> Si 2.72675485 -0.01045075 2.75191161 4.03178045
> -2.73511277 2.17001408 -0.89635883
>
> Si 4.07945097 1.36513975 4.10325643 3.98293606
> -0.20607481 -4.79529700 -2.92662284
>
> Si 1.32691320 1.40118576 1.37987645 4.02268997
> -3.18679317 -2.42084861 4.68495507
>
> Si 1.38319686 4.02761328 4.11887379 3.99288431
> 1.20215191 0.72659575 0.50774261
>
> Si 4.06275877 4.04970161 1.31481774 4.00069030
> 2.57923777 6.11911588 1.49979060
>
> 8
>
> MD iter: 400
>
> Si -0.01625377 -0.00606930 -0.04412876 4.01856953
> -3.17332028 -1.42595166 1.10078125
>
> Si 0.01290162 2.69494482 2.78589880 4.01510346
> 1.97452763 2.93343378 -3.04822453
>
> Si 2.69623548 2.71107643 -0.00956288 4.01010111
> 0.02777427 -0.74021967 1.51473941
>
> Si 2.69629334 0.01973625 2.74502885 3.95913358
> 0.15491690 -0.49236546 0.70485140
>
> Si 4.05420402 1.38265628 4.01337095 3.97723157
> 0.41698451 1.16772815 -1.84704451
>
> Si 1.38662904 1.29218363 1.37546423 4.01201317
> 1.16451708 0.29846481 -1.84168966
>
> Si 1.39809027 4.03740613 4.05458441 3.97687317
> -0.24715966 -2.59335856 0.59819414
>
> Si 4.05090292 4.14706866 1.35834731 4.03097441
> -0.31824045 0.85226862 2.81839250
>
> 8
>
> MD iter: 300
>
> Si -0.00144098 0.02386030 -0.07714897 3.97683861
> 0.69809732 0.93721073 5.02849093
>
> Si 0.01254170 2.72758623 2.62510818 4.00252597
> 1.36250441 -0.00254805 -1.80388016
>
> Si 2.69248524 2.67423029 0.14784420 4.04942603
> -2.29968911 -1.36936903 -1.04558922
>
> Si 2.71775066 -0.01410348 2.80403430 3.98190084
> 0.52761559 0.62732500 -2.65773126
>
> Si 4.08857670 1.46301834 4.02516665 4.00887676
> 0.85182841 0.16164461 -1.31570802
>
> Si 1.38481911 1.17140101 1.33570990 3.97687581
> 2.47484210 -6.63558611 0.44632983
>
> Si 1.29159129 4.00971390 4.03585442 4.00860480
> -2.85895267 4.46201647 -2.52620343
>
> Si 4.09267919 4.22329631 1.38243422 3.99495118
> -0.75624606 1.81930639 3.87429133
>
> 8
>
> MD iter: 500
>
> Si 0.00034242 -0.00825573 -0.09295772 4.02109736
> 3.71524764 -1.88297421 6.40151045
>
> Si 0.01242805 2.75516673 2.53989635 3.99442535
> -3.34819103 -0.71814062 -2.71025044
>
> Si 2.71252605 2.70238643 0.06416235 3.99073116
> 1.66515335 4.34868539 3.04174204
>
> Si 2.73715162 -0.01815545 2.85691621 3.97150232
> 1.89235652 -2.48207182 -6.26048191
>
> Si 4.04371304 1.40687281 4.06645278 4.01314801
> -0.11473503 4.56291049 2.50186468
>
> Si 1.38841853 1.31006751 1.36933306 4.01502301
> -4.73669116 1.20900700 1.79197098
>
> Si 1.34918717 4.02236076 4.06568671 3.99904002
> -2.16676127 -2.65044801 -0.31883449
>
> Si 4.03523603 4.10855984 1.40951317 3.99503278
> 3.09362098 -2.38696822 -4.44752130
>
> 8
>
> MD iter: 400
>
> Si 0.04575870 -0.04273621 0.07286554 3.97452644
> -0.84596338 -0.00411946 1.07749881
>
> Si -0.01577929 2.66928000 2.71194814 4.01591762
> 0.56268240 -1.33106632 2.04945846
>
> Si 2.71044962 2.73810898 -0.03966856 4.05422064
> 1.18906561 1.45135900 -0.98141056
>
> Si 2.69929196 0.07944953 2.62715040 3.96009580
> -0.17050048 -0.86346064 1.44022606
>
> Si 4.07435551 1.20249492 4.08696490 4.01425388
> -2.67210152 -1.91023310 1.01540951
>
> Si 1.31092336 1.38311401 1.38779902 3.96861675
> -2.70044966 7.88164632 -0.72600780
>
> Si 1.37785907 4.20027714 4.03173262 4.01495214
> 5.28905431 -2.42586075 -0.59409433
>
> Si 4.07614399 4.04901454 1.40021085 3.99741673
> -0.65178729 -2.79826503 -3.28108015
>
> 8
>
> MD iter: 500
>
> Si -0.05959295 0.05843785 0.10153164 4.01051443
> -1.04440529 0.40449099 -5.28559899
>
> Si 0.05177834 2.70998590 2.79728460 4.01083530
> -0.57062245 2.33053262 0.03584943
>
> Si 2.69419333 2.69791326 -0.07755855 3.96517680
> -0.59555565 -0.22536930 -2.26695809
>
> Si 2.72952880 -0.05719924 2.65207707 4.00079065
> 1.55026047 -0.09122412 2.08056157
>
> Si 4.05484067 1.33231146 4.08120213 3.99887256
> 0.35430938 8.20653061 2.47599599
>
> Si 1.39765406 1.42243488 1.32066201 3.99954135
> 4.78709452 1.45033712 -1.04023191
>
> Si 1.36583655 4.09218379 4.06720698 4.00898453
> -2.40326983 -6.06994135 5.47941126
>
> Si 4.04476409 4.02293500 1.33659703 4.00528437
> -2.07781114 -6.00535657 -1.47902926
>
> 8
>
> MD iter: 600
>
> Si 0.05034376 -0.00852689 -0.15400562 4.02309315
> 2.04750016 -1.14672593 0.64219992
>
> Si -0.06136051 2.75859845 2.65367074 3.99604278
> -1.43981271 0.57776367 1.72630793
>
> Si 2.74106931 2.66922882 0.08892520 3.92769625
> 1.44443433 -1.40104010 1.78802468
>
> Si 2.70770905 0.00902781 2.81317272 4.04591058
> -1.33827064 -0.99575061 2.44405844
>
> Si 4.04617014 1.48753262 4.06386988 3.97931373
> -0.52336823 1.74498954 -1.52863452
>
> Si 1.36913267 1.35835164 1.37655155 4.02309275
> -3.48666029 -0.42401430 -2.07454959
>
> Si 1.37863311 3.93222695 4.16846795 3.99039758
> -0.16180947 -0.52231026 -3.30027664
>
> Si 4.04730537 4.07256351 1.26835048 4.01445319
> 3.45798684 2.16708799 0.30286978
>
> 8
>
> MD iter: 600
>
> Si -0.01286678 -0.04116146 0.10738009 4.00136961
> -3.93487948 0.80590927 -1.36867084
>
> Si -0.00901939 2.72163009 2.74447639 3.96889535
> 1.53875501 1.39504368 -1.39553983
>
> Si 2.75225045 2.76144215 0.02583135 3.99260782
> -0.95177121 -1.64333730 2.31589961
>
> Si 2.69255942 -0.02621490 2.58938621 4.03003104
> -2.15029524 0.08639568 -2.01077295
>
> Si 4.08488873 1.38812595 4.05373112 4.04607690
> 4.94939311 -4.16870540 1.01919747
>
> Si 1.30547704 1.39593298 1.35019919 3.99274217
> 1.08452241 4.72880537 -3.10952245
>
> Si 1.36657282 4.05397921 4.07010096 4.02157642
> -1.42861194 3.12290431 2.09650904
>
> Si 4.09914061 4.02526889 1.33789761 3.94670069
> 0.89288732 -4.32701561 2.45289995
>
> 8
>
> MD iter: 700
>
> Si 0.01040068 -0.00632469 0.10737528 3.98757903
> 5.58688196 0.43707957 0.97749683
>
> Si -0.01269893 2.73005792 2.73511602 3.97773908
> 0.56314544 -5.17228878 7.22117849
>
> Si 2.67563773 2.71947694 -0.04089804 4.00552959
> -1.60922317 -1.70852603 -7.31943335
>
> Si 2.74748429 -0.01819368 2.60913378 4.03400444
> 2.86058761 4.50482617 4.47954647
>
> Si 4.11316905 1.28266885 4.10416651 4.02625899
> -6.46156200 2.00260237 -2.90087453
>
> Si 1.37380676 1.46887426 1.35720500 3.98376722
> -0.78649005 -6.81074574 2.73269059
>
> Si 1.28318427 4.13295429 4.06408243 4.01346367
> 0.10402379 -2.00719601 -0.78603257
>
> Si 4.08801906 3.96948901 1.34282194 3.97165798
> -0.25736357 8.75424845 -4.40457192
>
> 8
>
> MD iter: 800
>
> Si 0.00095988 0.02577953 -0.09244212 3.99446368
> -3.04554599 4.23601772 -9.55818034
>
> Si 0.04514219 2.69958173 2.68929801 4.01537292
> 1.00349260 0.87713759 -2.61818319
>
> Si 2.73524461 2.66569436 0.01132205 4.01122212
> 0.70015718 -2.57888910 1.12824770
>
> Si 2.67918977 0.03366050 2.79768879 3.97777324
> -4.41830848 -1.22932321 5.62291789
>
> Si 4.03177310 1.37443221 4.04901966 3.97338490
> 1.65633709 -3.81820859 2.21209511
>
> Si 1.32100995 1.29340529 1.33587090 3.99365076
> 2.72649663 -0.30768986 -0.89463359
>
> Si 1.39264190 4.06123517 4.09161013 3.98830579
> 3.73466734 4.28095202 -0.69399980
>
> Si 4.07304150 4.12521412 1.39663550 4.04582659
> -2.35729638 -1.45999657 4.80173621
>
> 8
>
> MD iter: 700
>
> Si -0.04297793 0.01270627 -0.03466863 3.99954852
> -2.26228230 0.43636046 1.01874178
>
> Si 0.03833252 2.67720459 2.70081504 3.98465682
> 3.19337442 -2.21752738 -4.62717015
>
> Si 2.70828496 2.75106241 0.02394900 4.00181687
> -2.33178850 3.60933202 -2.29627578
>
> Si 2.72283070 -0.00240672 2.75865700 4.02144340
> 0.85094347 1.33913002 -3.27539665
>
> Si 4.05399385 1.44048323 4.11226491 3.98917919
> 4.17784131 -7.94869098 -1.78932677
>
> Si 1.32972749 1.29969966 1.29490577 4.00536084
> -2.10478168 -2.74706362 7.87908899
>
> Si 1.35258212 3.99367453 4.02227503 3.99402564
> -1.84046728 4.79342960 -1.21262299
>
> Si 4.11622918 4.10657894 1.40080480 4.00396871
> 0.31716056 2.73502988 4.30296157
>
> 8
>
> MD iter: 900
>
> Si 0.02163140 0.01197577 -0.07060981 4.00400809
> 1.02105669 -3.64170316 5.24509820
>
> Si -0.02144658 2.66752404 2.70263698 4.01995977
> -1.46614358 -0.10255746 3.31369508
>
> Si 2.69713824 2.72380991 0.03251603 4.00931177
> -0.39526961 2.58791750 0.16345300
>
> Si 2.69243101 0.02474245 2.80895821 3.97679411
> 3.05242253 -0.32971495 -4.73938836
>
> Si 4.08758134 1.42823042 4.04584849 3.97650423
> -1.07855182 3.08839810 -1.47410134
>
> Si 1.40793643 1.24280425 1.38527530 3.99777372
> 0.46614630 0.01029168 0.70671454
>
> Si 1.35404473 3.99555303 4.05219252 3.98572125
> -1.51774054 -2.62168215 0.17021707
>
> Si 4.03968634 4.18436304 1.32218519 4.02992705
> -0.08191997 1.00905044 -3.38568819
>
> 8
>
> MD iter: 800
>
> Si 0.03921676 -0.02934789 0.09985450 3.97641330
> 3.96373752 -0.05046023 4.70300119
>
> Si -0.04290691 2.71456980 2.76501345 3.97896484
> -3.81832717 4.51889394 6.07643541
>
> Si 2.71811811 2.68773718 -0.05203188 4.09014891
> 1.39197906 -5.09474169 3.92074723
>
> Si 2.70139834 0.02896187 2.64676273 3.96410975
> -1.60673368 -1.74453783 -1.85791182
>
> Si 4.16097199 1.17718515 4.00695917 4.00112683
> -2.38501671 -0.02093212 -4.60246931
>
> Si 1.31181390 1.43561598 1.43438378 3.98693349
> 3.18370031 -2.80596255 -4.83357767
>
> Si 1.32856859 4.19503527 4.00756858 4.00775259
> -1.34891226 3.88683607 -3.84139596
>
> Si 4.06182212 4.06924553 1.37049258 3.99455028
> 0.61957294 1.31090442 0.43517094
>
> 8
>
> MD iter: 1000
>
> Si -0.02281160 -0.01184446 0.04224231 4.01249861
> -2.62490317 -1.39012909 3.72302709
>
> Si 0.04656961 2.77396222 2.74693509 4.00470299
> -0.31854639 2.88750443 -5.00794287
>
> Si 2.73034819 2.68831312 -0.04109180 3.99035161
> 1.54924774 1.99476070 1.57003199
>
> Si 2.74675610 -0.02918337 2.61305777 4.00846419
> -0.62765847 -1.62636172 -1.98999507
>
> Si 4.01998157 1.25596332 4.08573648 4.01233221
> 1.14863815 -1.15814164 0.67696589
>
> Si 1.32111978 1.48334377 1.32323094 4.00040797
> -1.59273363 4.24980348 -1.93085893
>
> Si 1.37044492 4.17536765 4.09032675 4.00050017
> 0.84466047 0.12629854 1.91230047
>
> Si 4.06659435 3.94308066 1.41856536 3.97074225
> 1.62129532 -5.08373471 1.04647143
>
> 8
>
> MD iter: 900
>
> Si -0.02360532 0.05266460 0.04193444 3.98936688
> -2.19647358 -1.79581435 -4.21389906
>
> Si 0.02382051 2.73405768 2.76465528 3.99651582
> 1.65386238 -1.23310846 -4.89110356
>
> Si 2.71374062 2.69718824 -0.03718663 4.04232360
> -0.31602152 4.33074620 -2.06609376
>
> Si 2.71464187 -0.03677252 2.60787586 3.97262492
> 1.01437771 -0.00263503 1.63337156
>
> Si 4.04706733 1.31075534 4.00947209 4.00552168
> -1.64417397 3.25446235 4.52268595
>
> Si 1.38867399 1.32310745 1.39725224 3.98970499
> 1.15999685 1.88727310 1.35414230
>
> Si 1.29995492 4.17765617 4.10010224 4.01004746
> 2.82139144 -3.50680580 5.49564909
>
> Si 4.11470898 4.02034595 1.39489739 3.99389464
> -2.49295931 -2.93411800 -1.83475253
>
> 8
>
> MD iter: 1100
>
> Si 0.02033383 -0.03117121 0.19966351 4.00767378
> 1.35920972 1.21456986 -2.81991684
>
> Si -0.08080797 2.69821119 2.72599573 3.98402640
> -1.49599556 -1.85650519 0.42746872
>
> Si 2.71106320 2.80002228 -0.05849169 3.96850623
> 0.09077179 -1.19535953 1.68715987
>
> Si 2.70617759 -0.03389315 2.62361679 4.02468484
> -0.46182883 -1.38654478 0.17429182
>
> Si 4.09712487 1.36415692 4.07707970 4.04860627
> 2.03108953 2.61470042 2.84779189
>
> Si 1.41820183 1.41983367 1.38181260 3.99995372
> -0.85048838 -1.97145409 0.09239051
>
> Si 1.32980114 4.04907908 4.05486536 4.02278886
> -1.27883214 0.71458839 -0.84928822
>
> Si 4.07710842 4.01276413 1.27446090 3.94375989
> 0.60607387 1.86600491 -1.55989775
>
> 8
>
> MD iter: 1200
>
> Si -0.02286597 0.00100059 -0.14152893 3.97811259
> -0.13230190 1.08559532 -2.73815503
>
> Si 0.05162536 2.74698661 2.63680415 3.99471304
> 3.97687836 -1.54064498 4.54261717
>
> Si 2.74150573 2.67652730 0.13290368 3.99343229
> -0.57452755 -2.12672961 -3.55913437
>
> Si 2.71554440 -0.00460900 2.74387229 4.01854467
> 0.02285695 5.89754880 4.23866827
>
> Si 4.06682054 1.40709352 4.09934727 4.00962169
> 0.04462685 -2.77764456 -3.50379179
>
> Si 1.28993813 1.31535774 1.31375793 3.99958493
> -1.24424852 -4.31510714 -1.33615023
>
> Si 1.36106759 4.04240465 4.10112084 4.00919067
> -2.04581324 -0.71892505 2.16207648
>
> Si 4.07536714 4.09424149 1.39272568 3.99680012
> -0.04747097 4.49590723 0.19386951
>
> 8
>
> MD iter: 1000
>
> Si 0.03235338 -0.07960182 -0.05330752 4.01973274
> 0.66395920 -0.55510681 0.53769593
>
> Si -0.05521432 2.69859700 2.61656496 4.01461037
> -1.42170840 2.19767566 3.81871113
>
> Si 2.72549549 2.75079329 0.09280265 3.95080785
> 0.02155277 -0.66151683 1.07171016
>
> Si 2.70695699 0.02797879 2.86334932 4.01928831
> -0.41161200 -1.47476007 2.98030839
>
> Si 4.09014318 1.42540317 4.15365146 4.00163599
> -1.43026040 4.86044512 3.09630036
>
> Si 1.30963501 1.36503380 1.30506905 4.01413389
> 1.33197579 2.06542271 -7.04570312
>
> Si 1.46429103 3.90912077 3.99832916 3.99115582
> 2.45484371 -6.94513492 -2.03273582
>
> Si 4.00534215 4.18167791 1.30254382 3.98863504
> -1.20875067 0.51297513 -2.42628701
>
> 8
>
> MD iter: 1300
>
> Si 0.01373851 0.01186127 -0.01490657 3.96323746
> 1.27119979 2.73004743 -3.85326958
>
> Si 0.00327847 2.66608796 2.70986637 4.01419047
> -3.07139229 -1.37396539 -0.76501047
>
> Si 2.68338970 2.69294754 -0.05215006 4.02186764
> -1.53310812 -2.11407934 -2.05779184
>
> Si 2.70366704 0.04870264 2.81304654 4.00526181
> -2.72718168 -3.31387523 2.53230303
>
> Si 4.11511274 1.37533148 4.05042859 3.96795061
> 0.05083837 -2.16482669 3.40522179
>
> Si 1.38644721 1.28246721 1.34640087 3.99508742
> 1.15028810 2.12787316 2.26819648
>
> Si 1.29679093 4.02001785 4.10023527 3.98415640
> 3.84270141 6.68059871 -3.21608794
>
> Si 4.07657830 4.18158695 1.32608190 4.04824818
> 1.01665442 -2.57177266 1.68643852
>
> 8
>
> MD iter: 1100
>
> Si -0.04686848 -0.02346303 -0.10783510 4.02796551
> 1.47662105 -0.62990704 -2.26112991
>
> Si 0.03762825 2.68490889 2.67067192 4.01013119
> 0.17608934 -0.73703086 0.35851776
>
> Si 2.69882619 2.78990921 0.05446339 3.94683654
> -0.28838758 -0.07099110 -0.25833677
>
> Si 2.72893801 0.00499946 2.74625698 4.01823477
> -0.46408905 1.84636047 -2.08876918
>
> Si 4.01481701 1.48381315 4.11627022 3.99960209
> 1.80389464 -2.07006520 -2.71477670
>
> Si 1.43545630 1.29661102 1.29349268 4.01780833
> 1.09980140 -0.07583810 3.67398174
>
> Si 1.33925816 3.98011863 4.10092042 3.98376534
> -3.84364970 4.90025965 2.62640779
>
> Si 4.07094746 4.06210557 1.40476239 3.99565624
> 0.03971991 -3.16278784 0.66410526
>
> 8
>
> MD iter: 1400
>
> Si 0.01444362 0.03380259 -0.01853632 3.99528702
> -0.60560452 -3.79367548 6.12966084
>
> Si 0.02086826 2.70475729 2.81402609 4.01407391
> 3.41363930 1.22791342 3.48006870
>
> Si 2.72088332 2.69659268 -0.06229606 4.01044521
> 3.78152813 4.37960370 0.61305983
>
> Si 2.68760654 0.01453383 2.67815835 3.98343961
> 1.74264324 1.90558060 -5.44153948
>
> Si 4.04450902 1.29180394 4.07786192 3.97676648
> -2.54995861 3.09957015 -6.41203467
>
> Si 1.30975538 1.36668784 1.36264396 4.00192220
> 0.40109746 -1.17744574 0.82836438
>
> Si 1.40814182 4.16770868 4.05845407 3.97947749
> -0.74898523 -5.74090576 1.52812695
>
> Si 4.07279495 4.00311606 1.36869090 4.03858809
> -5.43435977 0.09935911 -0.72570655
>
> 8
>
> MD iter: 1200
>
> Si 0.06279031 0.03205451 0.16938230 4.00493491
> -0.48578285 4.63793822 5.69224579
>
> Si -0.06272896 2.81108663 2.86570599 3.98608194
> 1.03364408 0.01063556 0.74802645
>
> Si 2.70881870 2.58655606 -0.13835118 4.00995297
> -0.68752935 -2.44886203 -2.94964620
>
> Si 2.68235798 -0.05285545 2.62544486 3.99331051
> -1.38288700 -1.50391594 -0.87322235
>
> Si 4.13355817 1.21657070 3.98301014 4.00272787
> 2.14036647 -4.75288664 -1.46675583
>
> Si 1.34147634 1.52503589 1.42566041 4.00147833
> -6.11050339 -2.99154795 1.70623543
>
> Si 1.37616228 4.19872013 4.07795368 3.98946439
> 0.49723381 2.13056200 -4.96169609
>
> Si 4.03656809 3.96183443 1.27019670 4.01204908
> 4.99545823 4.91807677 2.10481281
>
> 8
>
> MD iter: 1500
>
> Si -0.01214052 -0.03386681 0.04010882 4.02961021
> -0.84144573 0.15358091 -1.84398709
>
> Si 0.01048409 2.72363171 2.71383783 3.99872343
> -4.20047281 3.09733359 -7.40628304
>
> Si 2.72053383 2.72048418 -0.02497983 3.98703321
> -2.48598805 -1.52000942 4.77381332
>
> Si 2.72640926 -0.01680359 2.68540208 3.98606574
> 1.50100171 -4.09351630 -0.16625213
>
> Si 4.06161844 1.33241146 4.05311098 4.01186161
> -0.14217000 0.51664007 3.74967792
>
> Si 1.40952570 1.42434780 1.35756092 4.00620097
> 2.06624417 4.63367032 0.11850372
>
> Si 1.33881505 4.07770377 4.06511703 3.99992270
> 1.24778763 0.17514680 -2.32349876
>
> Si 4.02375705 4.05109439 1.38884506 3.98058213
> 2.85504308 -2.96284597 3.09802606
>
> 8
>
> MD iter: 1300
>
> Si -0.06273063 0.07462574 0.00398518 3.96369116
> -0.39115856 -2.49505380 -4.75139654
>
> Si 0.08230811 2.66859497 2.73290469 3.97275297
> -0.44327842 -2.48736374 -2.41449078
>
> Si 2.68608328 2.75754802 -0.02567007 4.07444846
> -0.01141546 0.81050070 6.19840018
>
> Si 2.71369676 -0.02951789 2.64651888 3.98652030
> 1.89077863 3.08746262 0.75739165
>
> Si 4.05323708 1.28270966 4.00691058 4.00551731
> 3.28033749 -0.31672400 0.53752817
>
> Si 1.30482169 1.31779680 1.42443433 3.98237185
> 1.63867176 -1.77048252 -1.09937479
>
> Si 1.31309930 4.15084407 4.09474914 4.00279746
> -3.53166085 0.60638617 1.79530918
>
> Si 4.18848732 4.05640154 1.39517017 4.01190049
> -2.43227458 2.56527456 -1.02336707
>
>
>
>
>
> Thank you.
>
> --
>
> Oreoluwa Adesina.
>
>
>
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