[DFTB-Plus-User] XYZ File
Oreoluwa Adesina
oadesina at uwyo.edu
Mon Sep 26 23:47:34 CEST 2022
Thank you!
--
Oreoluwa Adesina.
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Jacek Jakowski <jjakowski at gmail.com>
Date: Sunday, September 4, 2022 at 8:30 PM
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] XYZ File
◆ This message was sent from a non-UWYO address. Please exercise caution when clicking links or opening attachments from external sources.
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<mailto: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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