<div dir="ltr">Hi all,<br><br>I am running a NVT MD simulation and use the coordinates and velocities of the atoms from CP2K. I am using v2.7 CP2K on ARCHER on MgSiO3 (240 atoms). <br><br>All of the atoms are in and
around the simulation box in the initial model, but the atoms are moving
out of the box along the simulation time, and go far away from the box
gradually, You can see that the 'z' coordinate of the first atom
changes from 3.04 (0 ps) to -105 (75 ps). I know it is a periodic box,
it doesn't mater where the atoms are, but it is a very strange looking . Is there any keyword to
restrict atoms just moving around the simulation box (except to freeze a atom)? Thanks.<br><br>Here is my input file<br><br>&GLOBAL                                                                                                                      <br> PROJECT pv-lad                                                                                                             <br> RUN_TYPE md                                                                                                                <br> PRINT_LEVEL low                                                                                                            <br> &END GLOBAL                                                                                                                  <br><br>&MOTION                                                                                                 <br> &PRINT                                                                                                <br>   &STRESS                                                                                             <br>   &END STRESS                                                                                         <br>   &velocities                                                                                         <br>   &end velocities                                                                                     <br> &END PRINT                                                                                            <br><br> &MD<br>   ENSEMBLE NVT<br>   STEPS 10001  <br>   TIMESTEP 1   <br>   TEMPERATURE 4000.0<br>   &THERMOSTAT      <br>     &NOSE          <br>       LENGTH 3     <br>       YOSHIDA 3    <br>       TIMECON 10.0 <br>       MTS 2        <br>     &END NOSE      <br>   &END             <br> &END MD            <br><br>&END MOTION<br><br>&FORCE_EVAL                                                                                            <br> METHOD Quickstep                                                                                     <br> STRESS_TENSOR analytical                                                                             <br> &DFT                                                                                                 <br>   BASIS_SET_FILE_NAME BASIS_MOLOPT                                                                   <br>   POTENTIAL_FILE_NAME POTENTIAL                                                                      <br>   &MGRID                                                                                             <br>     CUTOFF 500                                                                                       <br>     REL_CUTOFF 40                                                                                    <br>   &END MGRID                                                                                         <br><br>   &PRINT<br>     &DFT_CONTROL_PARAMETERS<br>     &END DFT_CONTROL_PARAMETERS<br>   &END PRINT                  <br><br>   &QS<br>     ls_scf<br>     EPS_DEFAULT 1.0E-10<br>     EXTRAPOLATION use_prev_p<br>     MAP_CONSISTENT         <br>   &END QS                  <br><br>   &LS_SCF<br>     PURIFICATION_METHOD TRS4<br>     MU        0.15        <br>     MAX_SCF   200         <br>     S_PRECONDITIONER ATOMIC <br>   &END                     <br><br>   &SCF<br>     &OT ON<br>      MIXED_PRECISION .TRUE. <br>     &END OT               <br>     EPS_SCF 1.0E-5        <br>     MAX_SCF 200           <br>     SCF_GUESS atomic      <br>      &OUTER_SCF           <br>         EPS_SCF 1.0E-7    <br>         MAX_SCF 500       <br>      &END                 <br>   &END SCF                <br><br>   &XC<br>     &XC_FUNCTIONAL LDA<br>     &END XC_FUNCTIONAL<br>   &END XC            <br> &END DFT             <br> &PRINT               <br>   &STRESS_TENSOR     <br>     NDIGITS 4        <br>   &END STRESS_TENSOR <br> &END PRINT           <br> &SUBSYS              <br>   &CELL              <br>     ABC 26.0369999999999990 9.1050000000000004 6.2900000000000000<br>MULTIPLE_UNIT_CELL  1 1 1                                         <br>      SYMMETRY ORTHORHOMBIC                                       <br>   &END CELL                                                      <br>   &COORD                                                         <br>Mg  -8.5841870397562470E-02   2.4446737869627219E-01   4.8382391457694479E-01                                                                                        <br>Mg   2.6031406086949271E-01   2.6092719343831572E-01   4.4217146672191654E-01                                                                                        <br>Mg   5.8328369689563009E-01   2.7457651320156096E-01   5.4373784721259688E-01                                                                                        <br>Mg  -1.6551265244923527E-01   5.0062949446903793E-01   4.1425269983661733E-01                                                                                        <br>Mg   1.7504514944695440E-01   4.8334791029082946E-01   5.1221241800498718E-01                                                                                        <br>Mg   5.0100847251823832E-01   5.1467931925712862E-01   5.3871665439449057E-01                                                                                        <br>Mg   4.9696258783467661E-03   2.8564556687435058E-02  -5.5635394771647945E-02                                                                                        <br>Mg   3.3341069514857558E-01   4.3041475940459976E-02   7.2042674649568979E-03                                                                                        <br>Mg   6.6442011772974674E-01   7.8685228117939057E-02  -1.2914007205212010E-02                                                                                        <br>Mg  -8.8965855464970933E-02   3.0757986909734858E-01  -1.7341304196210550E-02                                                                                        <br>Mg   2.6429480997107940E-01   2.9871264106622647E-01  -1.1588724444114285E-04                                                                                        <br>Mg   5.9663827162760652E-01   3.2436772679716008E-01   1.4053134928836836E-03                                                                                        <br>Mg   8.3963502182136829E-02   2.2560437235288969E-01   4.5755778075376385E-01                                                                                        <br>Mg   4.1680405569713747E-01   2.5279272185825119E-01   5.1166415618287830E-01                                                                                        <br>Mg   7.5782180365131513E-01   2.5740119746015044E-01   5.0321085850400704E-01                                                                                        <br>Mg   1.0012635472290692E-02   4.9177815625580329E-01   5.0542111791271982E-01                                                                                        <br>Mg   3.4826208963496036E-01   4.9244069485338821E-01   5.3543844342620606E-01                                                                                        <br>Mg   6.7617022771933921E-01   4.9093655765936467E-01   4.3813890750518381E-01                                                                                        <br>Mg  -1.7218244414747880E-01   5.5919241943238295E-02  -3.0553492021523139E-02                                                                                        <br>Mg   1.7385353536448078E-01   8.1253409311228611E-03   5.9398609267433799E-03                                                                                        <br>Mg   5.0334906666302892E-01   4.1457643446633649E-02   3.8409145603852696E-02                                                                                        <br>Mg   9.0018318897402805E-02   3.0490848749171917E-01   2.4777148653723682E-02                                                                                        <br>Mg   4.2759112826818119E-01   3.3550241386878465E-01   2.3574288059742265E-02                                                                                        <br>Mg   7.6029010663652807E-01   3.1034820319365952E-01  -7.7023048895912327E-02                                                                                        <br>Mg  -8.1313873877322862E-02   7.7313009491039986E-01   4.3461633154845569E-01                                                                                        <br>Mg   2.4331569943035028E-01   7.3221060103160474E-01   5.1839726066449121E-01                                                                                        <br>Mg   5.9219372315569052E-01   7.2690449382934397E-01   4.9708940180974087E-01                                                                                        <br>Mg  -1.5023352778399374E-01   9.9804254663294489E-01   4.6895512817445412E-01                                                                                        <br>Mg   1.7747341524146643E-01   9.8395743227503896E-01   5.3463993730437831E-01                                                                                        <br>Mg   5.0519021038414380E-01   1.0007092110747235E+00   5.0046645715607063E-01                                                                                        <br>Mg  -2.2470938063514673E-03   5.5717466274186511E-01  -2.4260363411724203E-02                                                                                        <br>Mg   3.3247183757664761E-01   5.7859926774950377E-01  -1.8963323628777000E-02                                                                                        <br>Mg   6.6710460915604308E-01   5.4711297978742368E-01  -1.8744795300869112E-02                                                                                        <br>Mg  -6.9702901123363123E-02   8.1471277075959991E-01  -1.3694208100214843E-02                                                                                        <br>Mg   2.5266844568200930E-01   8.1442337341414928E-01  -3.0440293716887004E-03                                                                                        <br>Mg   5.9155869762889146E-01   8.0276564100592418E-01   2.8292242575817007E-03                                                                                        <br>Mg   8.5198439961117159E-02   7.2502463201591161E-01   4.7741023096073743E-01                                                                                        <br>Mg   4.2797150764181374E-01   7.3183873081787887E-01   5.7055317612785195E-01                                                                                        <br>Mg   7.4627180458684039E-01   7.6710443821753282E-01   4.9709870301145453E-01                                                                                        <br>Mg  -5.8810617600903881E-03   9.9267467333396797E-01   4.5006985665657040E-01                                                                                        <br>Mg   3.4547972080063727E-01   9.7433640024046786E-01   5.2063541360370935E-01                                                                                        <br>Mg   6.7069899018667600E-01   9.8999935891476076E-01   4.6416642311786444E-01                                                                                        <br>Mg   1.6619195913826168E-01   5.6494493718312333E-01   1.8350295635919005E-03                                                                                        <br>Mg   5.1023411830493037E-01   5.5831351058750600E-01  -3.8267644482570563E-02                                                                                        <br>Mg   8.3634339585256257E-01   5.5467337454304844E-01   7.8009284329952728E-03                                                                                        <br>Mg   8.4720040699066204E-02   7.7745794948872027E-01  -2.1561455207449107E-02                                                                                        <br>Mg   4.3489025913152479E-01   8.3641628928970846E-01   1.9941806566879525E-02                                                                                        <br>Mg   7.5419086823247095E-01   7.7190236576453275E-01  -2.5980926763719558E-02                                                                                        <br>Si  -1.6728356246780929E-01   2.8232272664060165E-01   2.1558479386125443E-01                                                                                        <br>Si   1.7791388760609078E-01   2.7698111204688136E-01   2.7041876731432823E-01                                                                                        <br>Si   5.1440565600981436E-01   3.1896093411827270E-01   2.0620776655304177E-01                                                                                        <br>Si  -7.5382514071711884E-02   4.1774027816088320E-02   2.0219155003479139E-01                                                                                        <br>Si   2.5642494482412936E-01   1.7623959610342122E-02   2.4932156137609984E-01                                                                                        <br>Si   5.8382910456387771E-01   2.9871433525202728E-02   2.4972175621105297E-01                                                                                        <br>Si  -7.7283222438805949E-02   1.0036040156320534E+00  -2.8302178874664957E-01                                                                                        <br>Si   2.5899578237135035E-01   1.0285787167602245E+00  -2.7687563656782110E-01                                                                                        <br>Si   5.9156815965151488E-01   1.0223842301915391E+00  -2.6162822205629216E-01                                                                                        <br>Si  -1.6517454406786483E-01   2.5635298362814551E-01  -2.6994044392031807E-01                                                                                        <br>Si   1.7939776418951683E-01   2.8464306969936548E-01  -2.5399808353232317E-01                                                                                        <br>Si   5.0542957339013084E-01   2.7111377918624624E-01  -2.9980422429052739E-01                                                                                        <br>Si   2.0323415780992295E-03   2.7779541789661716E-01   2.4671233314957591E-01                                                                                        <br>Si   3.4103948579684734E-01   2.6421176739814001E-01   2.5298110434427307E-01                                                                                        <br>Si   6.8278819590801654E-01   2.7528119667098000E-01   2.1297589505608711E-01                                                                                        <br>Si   8.5455304988850622E-02   1.0201354135682468E+00   2.4360345980615253E-01                                                                                        <br>Si   4.2441886884211777E-01   1.0582001614595029E+00   2.4545414981522820E-01                                                                                        <br>Si   7.6284723598227533E-01   1.0246937028042182E+00   2.3573758092393254E-01                                                                                        <br>Si   9.0434407921566901E-02   1.2080918715200891E-02  -2.5561808444944212E-01                                                                                        <br>Si   4.2539570597791759E-01   1.6024835047054074E-02  -2.4129761989223139E-01                                                                                        <br>Si   7.5361681011693626E-01   1.7345499591522894E-02  -2.4183432340715560E-01                                                                                        <br>Si   4.0214016112855768E-03   2.6733818264111503E-01  -2.5736571860243879E-01                                                                                        <br>Si   3.4325827442590690E-01   2.3718624650465039E-01  -2.5233475548346285E-01                                                                                        <br>Si   6.7377368672748161E-01   2.6802314483608120E-01  -2.8770164636283735E-01                                                                                        <br>Si  -1.6438486662668073E-01   7.7925008023812892E-01   2.2749162278489696E-01                                                                                        <br>Si   1.6935052292611530E-01   7.6421962754004247E-01   2.5746508918875061E-01                                                                                        <br>Si   5.1195248976614460E-01   7.7270469269255471E-01   2.8921649405910033E-01                                                                                        <br>Si  -8.1292853372605861E-02   5.2258636422540261E-01   2.1334993297416041E-01                                                                                        <br>Si   2.5586956978520836E-01   5.2541193405891462E-01   2.3064885447020086E-01                                                                                        <br>Si   5.9907922064845587E-01   5.2492735678963398E-01   2.3917225394417080E-01                                                                                        <br>Si  -8.4039745698287482E-02   5.0821587002063040E-01   7.0708706469043636E-01                                                                                        <br>Si   2.5973751241889526E-01   5.2773505997819559E-01   7.5485919505089094E-01                                                                                        <br>Si   5.9026490822014377E-01   5.2198923213626380E-01   7.5916217382059015E-01                                                                                        <br>Si  -1.6161104078241190E-01   7.5795256913335007E-01   7.1615013879434641E-01                                                                                        <br>Si   1.6405159065553662E-01   7.5605166953209457E-01   7.6075986266507178E-01                                                                                        <br>Si   5.1399989926238021E-01   7.8487713286195970E-01   7.8081696405594214E-01                                                                                        <br>Si   3.0782381080409833E-03   7.6679603512525851E-01   2.2173378897874271E-01                                                                                        <br>Si   3.4300414616440517E-01   7.7440867019748816E-01   2.5346626259022076E-01                                                                                        <br>Si   6.6847085118347582E-01   7.9502708574251402E-01   2.3379293196521375E-01                                                                                        <br>Si   8.6105585753538452E-02   5.0593505976705477E-01   2.2474077405524959E-01                                                                                        <br>Si   4.1928440039488601E-01   5.3202956831114900E-01   2.4888903862232040E-01                                                                                        <br>Si   7.5110104720354587E-01   5.1751414796081341E-01   1.8623319375503375E-01                                                                                        <br>Si   8.7010409134891040E-02   5.1721773980339680E-01  -2.7557788603381639E-01                                                                                        <br>Si   4.2653328985876254E-01   5.3829838819185472E-01  -2.5931663126388615E-01                                                                                        <br>Si   7.6046780906784672E-01   5.2758793161932660E-01  -3.1906772881526502E-01                                                                                        <br>Si   4.1308194014055086E-03   7.6158057861721695E-01   7.1485467908596856E-01                                                                                        <br>Si   3.4065455667555811E-01   7.7713559351274719E-01   7.6180820267965244E-01                                                                                        <br>Si   6.7216236348476732E-01   7.7659011774637643E-01   7.3094072544381705E-01                                                                                        <br>O  -1.1878218813567269E-02   3.0552745818390664E-01   4.8280560072965090E-01                                                                                         <br>O   3.2534359022021714E-01   2.9856267054696761E-01   4.8739837981605194E-01                                                                                         <br>O   6.5459429717159567E-01   3.1354805498570237E-01   4.9667146459659384E-01                                                                                         <br>O  -6.5493491435707846E-02   7.3987035855770614E-02   4.7133359479224785E-01                                                                                         <br>O   2.8343965462831011E-01   5.7544239543412048E-02   5.0199954959918802E-01                                                                                         <br>O   6.0645474568684277E-01   8.0411343198029658E-02   4.8127461096256202E-01                                                                                         <br>O  -1.0361665799257674E-01   5.1902937334036747E-01   1.5269439877956825E-03                                                                                         <br>O   2.2929932005432291E-01   4.9022239837175363E-01  -1.6687967196445365E-02                                                                                         <br>O   5.7510315968771086E-01   5.5505989986414106E-01   1.6765167432921889E-03                                                                                         <br>O  -1.5048693004773869E-01   2.6639299888620860E-01  -2.1670041572313344E-02                                                                                         <br>O   2.0098078886913701E-01   2.3749435467912119E-01   7.9420726905134603E-03                                                                                         <br>O   5.2624952734344110E-01   2.6310975412788418E-01  -3.3137604018173943E-02                                                                                         <br>O   1.4855796511998642E-01   2.7374924253425853E-01   5.4444127123678032E-01                                                                                         <br>O   4.8872323639323589E-01   3.2198797401925000E-01   4.8030557913383631E-01                                                                                         <br>O   8.1704058662153900E-01   3.1203487583835615E-01   4.7220122260593200E-01                                                                                         <br>O   1.1121100837234671E-01   5.0778845073779673E-02   4.8466117096323197E-01                                                                                         <br>O   4.3974684061730146E-01   6.6268084776109556E-02   5.0874854726074203E-01                                                                                         <br>O   7.7838981369917049E-01   4.1058009818272338E-02   5.0026214133653213E-01                                                                                         <br>O   6.3728973553019166E-02   4.8973852557459185E-01  -2.7052446586967115E-02                                                                                         <br>O   4.0885117131362303E-01   5.1885022761899779E-01  -1.5993682203382670E-03                                                                                         <br>O   7.3720399814093507E-01   5.3225413018148182E-01  -5.1338061388779464E-02                                                                                         <br>O   1.7514086304398453E-02   2.4138969601789401E-01  -6.2115022737974793E-03                                                                                         <br>O   3.6656075410914180E-01   2.3581258211886555E-01  -1.5793451951417081E-02                                                                                         <br>O   6.9485493847121360E-01   2.9394866359498839E-01  -6.7374881584215352E-03                                                                                         <br>O  -1.6443710666432139E-02   7.5651417949321542E-01   4.5276018071208490E-01                                                                                         <br>O   3.2310969071213769E-01   7.6996596573365128E-01   5.0449325642113896E-01                                                                                         <br>O   6.5977726384153301E-01   8.0845240401017637E-01   5.0688526911080822E-01                                                                                         <br>O  -6.2262006709177670E-02   5.2749959574059080E-01   4.4829536660151253E-01                                                                                         <br>O   2.7138131278662819E-01   5.4622074335054704E-01   4.8385556449263428E-01                                                                                         <br>O   6.1011595182630307E-01   5.2511485241824174E-01   5.0581060461093608E-01                                                                                         <br>O  -1.0149553460362105E-01  -8.1387968659170709E-03  -2.9366724921998238E-02                                                                                         <br>O   2.4733689204882378E-01   5.0908399535326512E-02  -9.7578099084225170E-03                                                                                         <br>O   5.6931976008062313E-01   2.6835192678783457E-02  -1.1314431483755034E-02                                                                                         <br>O  -1.3887656683196792E-01   7.5123800761418058E-01  -5.1309205656639337E-02                                                                                         <br>O   1.9324396530004936E-01   7.4767127175232662E-01   4.1979769446028560E-03                                                                                         <br>O   5.2494990631098248E-01   7.6333610809740460E-01   3.0574808145849161E-02                                                                                         <br>O   1.4617412607252761E-01   8.0078270768998783E-01   4.7200702372662207E-01                                                                                         <br>O   4.9304351823601533E-01   8.0373289452578667E-01   5.2894697403248703E-01                                                                                         <br>O   8.1861758889537684E-01   7.9734042277907025E-01   4.6405822054630902E-01                                                                                         <br>O   1.0613900018604805E-01   5.2752066790318786E-01   5.0089283822038722E-01                                                                                         <br>O   4.3028584371646050E-01   5.3162864139873556E-01   5.0404694700094377E-01                                                                                         <br>O   7.6593811579181159E-01   5.7746317699423111E-01   4.3943064391638875E-01                                                                                         <br>O   6.9074017430591869E-02   9.8625825365779340E-01  -1.1743750928364813E-02                                                                                         <br>O   4.0855044490693032E-01   1.0099136489685512E+00   1.2942617616775672E-02                                                                                         <br>O   7.3278805964507998E-01   1.0134559112487829E+00   7.7587951041807827E-03                                                                                         <br>O   1.1351442273952140E-02   7.6984648457750082E-01  -3.0443201819517870E-02                                                                                         <br>O   3.6173926597329115E-01   7.5438342647906931E-01   1.0749789236811467E-02                                                                                         <br>O   6.8814086233305460E-01   7.4930757556926209E-01  -2.2842503725533106E-02                                                                                         <br>O  -2.4305496384270382E-02   4.2330156012153608E-01  -1.8372749524803253E-01                                                                                         <br>O   3.0345900794182890E-01   4.3741335155178851E-01  -2.0300991811696026E-01                                                                                         <br>O   6.4554792961403140E-01   4.2230263930582740E-01  -2.0812869415848206E-01                                                                                         <br>O  -5.3268767358980292E-02   1.7556255509952184E-01  -2.3282430120032266E-01                                                                                         <br>O   2.9177963792909584E-01   1.8484361079008063E-01  -1.9344921357399214E-01                                                                                         <br>O   6.2715737202723276E-01   1.7535140156010434E-01  -2.1958423971101176E-01                                                                                         <br>O  -1.0647290833109282E-01   3.5062621014402728E-01   2.6631564824526527E-01                                                                                         <br>O   2.1982044547544091E-01   4.0139072120223040E-01   2.8831197551635296E-01                                                                                         <br>O   5.5892963407158514E-01   3.9914592912371133E-01   3.4134045126967416E-01                                                                                         <br>O  -1.3587109404809244E-01   1.2799439427143244E-01   2.6876324681385144E-01                                                                                         <br>O   2.1554264426871547E-01   1.3017599581602080E-01   3.3743660166770978E-01                                                                                         <br>O   5.3891326006969009E-01   1.7073403769878967E-01   3.3236669776285604E-01                                                                                         <br>O  -1.2686866154063736E-01   1.2982463363124630E-01   6.8839323178744316E-01                                                                                         <br>O   2.0304876997866381E-01   1.1051802910870825E-01   7.2592900534206761E-01                                                                                         <br>O   5.2929632306327168E-01   1.3395553737414059E-01   6.6736547858912743E-01                                                                                         <br>O  -1.0981562869526811E-01   3.5300471143040801E-01   6.8100547035560954E-01                                                                                         <br>O   2.2886215483162267E-01   3.6206036542283054E-01   7.0014267905244465E-01                                                                                         <br>O   5.5883996195459495E-01   3.8184670400672027E-01   7.5478189930884432E-01                                                                                         <br>O  -5.3629913499751117E-02   2.1445218960807996E-01   1.5957898436047155E-01                                                                                         <br>O   2.8813122877352482E-01   1.6731855466497261E-01   1.9131733292603320E-01                                                                                         <br>O   6.1613766030905237E-01   1.9027573697133326E-01   1.7849394450190795E-01                                                                                         <br>O  -3.1084499894746039E-02   4.2241435308881364E-01   1.8030681179255534E-01                                                                                         <br>O   3.0893828187814665E-01   4.2446062424102593E-01   1.7456660927200998E-01                                                                                         <br>O   6.4496027128042310E-01   4.3079286096095126E-01   1.9729955645453781E-01                                                                                         <br>O   1.4710366585227883E-01   4.3741085947674629E-01  -2.0896564616873031E-01                                                                                         <br>O   4.6960603807939089E-01   4.3101301948758197E-01  -2.0131877755975772E-01                                                                                         <br>O   8.1056850323503482E-01   4.3248075169291733E-01  -2.3467594116569832E-01                                                                                         <br>O   1.2331698068198374E-01   1.4692262195893321E-01  -1.7035406229454256E-01                                                                                         <br>O   4.5232386649368567E-01   1.7480993729864749E-01  -2.1203741661653486E-01                                                                                         <br>O   7.8391555227131438E-01   1.6767381649253649E-01  -2.1838134059461511E-01                                                                                         <br>O   5.9694328034243384E-02   3.5242810591532936E-01   2.6352524128790239E-01                                                                                         <br>O   3.9039497802214229E-01   3.6468797985268969E-01   2.7552578428474889E-01                                                                                         <br>O   7.2962637939965747E-01   3.7566775959038962E-01   2.8695425875641256E-01                                                                                         <br>O   3.4505595259710101E-02   9.8802952481073986E-02   2.8419209881758450E-01                                                                                         <br>O   3.6765845342493203E-01   1.1901889264525388E-01   3.1715533039605454E-01                                                                                         <br>O   7.0395077892562208E-01   1.1836548203598146E-01   2.9752773884738870E-01                                                                                         <br>O   2.8063322622861930E-02   9.5029511692377250E-02   6.5015794232891810E-01                                                                                         <br>O   3.6476295125605807E-01   8.8623017433614532E-02   7.0374469219848801E-01                                                                                         <br>O   7.0150592854485505E-01   1.1473472599226162E-01   6.8136866438645516E-01                                                                                         <br>O   5.7857866245034403E-02   3.4636958153789460E-01   6.7217062870171662E-01                                                                                         <br>O   3.8518976458030879E-01   3.5273378146441192E-01   7.0355634063446948E-01                                                                                         <br>O   7.2680363262911929E-01   3.8876392778000052E-01   6.7172524333779071E-01                                                                                         <br>O   1.3273358629991072E-01   1.6310026694970095E-01   1.6129979301186462E-01                                                                                         <br>O   4.5452969669820803E-01   2.0284595205831815E-01   1.9182842918753723E-01                                                                                         <br>O   7.8591937834212366E-01   1.7978256568609235E-01   1.5812532774263985E-01                                                                                         <br>O   1.4033667897801375E-01   4.1269811217451718E-01   1.6623174864260304E-01                                                                                         <br>O   4.7703720271037081E-01   4.4320864932387821E-01   1.6291797724779025E-01                                                                                         <br>O   8.0607253807035473E-01   4.2658611727491463E-01   1.7358981441861657E-01                                                                                         <br>O  -3.0361172114472069E-02   9.1560731448497767E-01  -2.4644259974803873E-01                                                                                         <br>O   3.0693087908151084E-01   9.1075763435471757E-01  -2.0692296380238806E-01                                                                                         <br>O   6.3830974802852469E-01   9.2084972199968129E-01  -1.6933650874815112E-01                                                                                         <br>O  -4.9914913727723650E-02   6.7187707262471830E-01  -2.5558759876898168E-01                                                                                         <br>O   2.8502502015620074E-01   6.8379280742634807E-01  -2.3416879455180786E-01                                                                                         <br>O   6.1912671101739747E-01   6.9293448326299911E-01  -2.1105026068616869E-01                                                                                         <br>O  -1.0026969199538097E-01   8.9685040169349806E-01   2.5441771635546506E-01                                                                                         <br>O   2.2065626554037793E-01   8.7066278979515155E-01   3.2799645364169716E-01                                                                                         <br>O   5.6066187646605725E-01   8.7857542231317554E-01   3.3318049597205784E-01                                                                                         <br>O  -1.2593518087356351E-01   6.3623473234896921E-01   2.8721679207213630E-01                                                                                         <br>O   1.9081139907637110E-01   6.1242409933442088E-01   2.8798907717818084E-01                                                                                         <br>O   5.4574916545356267E-01   6.1143623822325910E-01   3.3157783174048217E-01                                                                                         <br>O  -1.3235302608873989E-01   6.0589610280050832E-01   6.4594063179307859E-01                                                                                         <br>O   2.0184794793124600E-01   6.3002767107121060E-01   6.6564174213650495E-01                                                                                         <br>O   5.4134357038271252E-01   6.2650800686889052E-01   6.9364237205592438E-01                                                                                         <br>O  -1.1320028574200068E-01   8.8135564543997091E-01   6.4321680131118086E-01                                                                                         <br>O   2.3267359259702497E-01   8.6958215205690736E-01   6.8908445002615915E-01                                                                                         <br>O   5.6465432448155672E-01   8.7184700041293761E-01   7.0531628724810269E-01                                                                                         <br>O  -4.2621863071148985E-02   6.6742492036733536E-01   1.2877140913861329E-01                                                                                         <br>O   2.8312696859637526E-01   6.8126505647660385E-01   2.0337281112138650E-01                                                                                         <br>O   6.2645648213341754E-01   6.8382565227601799E-01   1.9281505016717676E-01<br>O  -2.8201529353336616E-02   9.3955251497686487E-01   1.5930196031901150E-01<br>O   3.1120446524539652E-01   9.3418556419764875E-01   2.2478527811333959E-01<br>O   6.3568880389072280E-01   9.5127884528921847E-01   1.7812471706357072E-01<br>O   1.4000287326271965E-01   9.0078179863766805E-01  -1.8057725352899179E-01<br>O   4.7877482715586267E-01   9.3468349595848255E-01  -1.8620470687685570E-01<br>O   8.0521723814498569E-01   9.2413756853942941E-01  -1.8865685801289381E-01<br>O   1.1991375229196477E-01   6.5435990256367171E-01  -1.8010093869470617E-01<br>O   4.6102352049016782E-01   6.7871313859137983E-01  -1.9419788233522678E-01<br>O   7.8454897234366106E-01   6.5781467249533421E-01  -2.5523916192427448E-01<br>O   5.1080723884232335E-02   8.6232040223900186E-01   2.9823849185823026E-01<br>O   3.9097593415316895E-01   8.6672780665133053E-01   3.5770099595791999E-01<br>O   7.2484142707316546E-01   8.6048126179126916E-01   2.5711140554384249E-01<br>O   4.1043349988371280E-02   6.0444622383396329E-01   2.9072778322645382E-01<br>O   3.6330695908740912E-01   5.9621360916061772E-01   2.8034067174190863E-01<br>O   7.0573859989380738E-01   6.1996589016319503E-01   2.4140898597504820E-01<br>O   3.8042391787087397E-02   6.0478757057803678E-01   7.0807746344902189E-01<br>O   3.7904786311879596E-01   6.4507384765468945E-01   6.9031586750440332E-01<br>O   6.9526818344367791E-01   6.2135571770171905E-01   6.6837106531584500E-01<br>O   5.9242655384482291E-02   8.4946237807199976E-01   6.8604253750850153E-01<br>O   3.9697151240540690E-01   8.6529496711891274E-01   7.3268176010280039E-01<br>O   7.1764945617944320E-01   8.9703279849916029E-01   6.7120232595711293E-01<br>O   1.1306310010342996E-01   6.7186534427512035E-01   1.8032770604537174E-01<br>O   4.5725920735762615E-01   6.8144900678307918E-01   2.1929015248337766E-01<br>O   7.9035777786540340E-01   6.5272523884954170E-01   1.6173703166177425E-01<br>O   1.2691336026982300E-01   8.8193897928857723E-01   1.5298022868968228E-01<br>O   4.6974258018389786E-01   9.4087896259039372E-01   2.4423433342220854E-01<br>O   8.0798182559559051E-01   9.1559411453756445E-01   1.6014252990802127E-01<br>   SCALED T<br>   &END COORD<br>   &TOPOLOGY<br>    MULTIPLE_UNIT_CELL  1 1 1<br>   &END TOPOLOGY<br><br>   &KIND Mg<br>     BASIS_SET DZVP-MOLOPT-SR-GTH<br>     POTENTIAL GTH-PADE-q10<br>   &END KIND<br>   &KIND Si<br>     BASIS_SET DZVP-MOLOPT-SR-GTH<br>     POTENTIAL GTH-PADE-q4<br>   &END KIND<br>   &KIND O<br>     BASIS_SET DZVP-MOLOPT-SR-GTH<br>     POTENTIAL GTH-PADE-q6<br>   &END KIND<br><br>   &PRINT<br>     &CELL<br>     &END CELL<br>     &KINDS<br>       BASIS_SET<br>       POTENTIAL<br>     &END KINDS<br>   &END PRINT<br> &END SUBSYS<br>&END FORCE_EVAL<br><br><br><br>initial coordinates (head of pos file) of the initial model <br>     240<br> i =       0, time =       0.000, E =    -5533.8818888693<br> Mg       -2.2350647795       2.2258754830       3.0432524227<br> Mg        6.7777972029       2.3757420963       2.7812585257<br> Mg       15.1869576161       2.5000191527       3.4201110590<br> Mg       -4.3094529318       4.5582315471       2.6056494820<br> Mg        4.5576505562       4.4008827232       3.2218161093<br> Mg       13.0447575990       4.6861552018       3.3885277561<br> Mg        0.1293941490       0.2600802886      -0.3499466331<br> Mg        8.6810142696       0.3918926384       0.0453148424<br> Mg       17.2995066053       0.7164290020      -0.0812291053<br> Mg       -2.3164039787       2.8005147081      -0.1090768034<br> Mg        6.8814439672       2.7197785969      -0.0007289308<br> Mg       15.5346706784       2.9533681525       0.0088394219<br> Mg        2.1861577063       2.0541278103       2.8780384409<br> Mg       10.8523271982       2.3016777325       3.2183675424<br> Mg       19.7314063017       2.3436379029       3.1651963000<br> Mg        0.2606989898       4.4776401127       3.1790988317<br> Mg        9.0677000278       4.4836725266       3.3679078092<br> Mg       17.6054442191       4.4699773575       2.7558937282<br> Mg       -4.4831142983       0.5091446979      -0.1921814648<br><br><br>coordinates after 20ps<br>    240<br> i =   20001, time =   20001.000, E =    -5534.1383369278<br> Mg       -8.5212228136     -17.2329853845      -6.1595394457<br> Mg        0.1733030533     -17.2261286967      -6.2821580924<br> Mg        8.9959146485     -17.4095596792      -6.3696605785<br> Mg      -10.5729449901     -14.6903815393      -5.8709632264<br> Mg       -1.6408954749     -14.7889119922      -6.1154406061<br> Mg        7.0096825252     -15.0695676381      -6.2952011201<br> Mg       -6.5462144938     -18.6352030196      -9.2394688534<br> Mg        2.7079580192     -19.2117381190      -9.0573553409<br> Mg       11.0703485543     -19.0039397574      -9.3380730778<br> Mg       -8.2970565765     -16.4689058371      -9.2340818459<br> Mg        0.4952232634     -16.9586463739      -9.4256184855<br> Mg        9.2344598716     -16.8880682175      -9.2526558096<br> Mg       -4.2037103591     -17.0867382294      -6.0038126867<br> Mg        4.9376923386     -16.7217767801      -6.2864741981<br> Mg       13.1878255020     -17.2638944927      -6.2403029009<br> Mg       -6.0381312891     -14.7081735538      -6.3737176302<br> Mg        2.3822045804     -14.6944383387      -6.1485179972<br> Mg       11.4396035728     -14.8853543043      -6.3185200850<br> Mg      -10.4231395906     -18.8180442052      -9.3533964840<br> Mg       -2.0886701394     -18.8927968592      -9.5809690521<br> Mg        6.8530648011     -18.8965492739      -9.4719921566<br> Mg       -4.0205717577     -16.5417084935      -9.1752344616<br> Mg        4.7672752630     -16.7706042565      -9.2988751763<br> Mg       13.2134011273     -16.7797712709      -9.4822572983<br> Mg       -8.3513203967     -12.4424046604      -6.3338283428<br> Mg        0.1740399213     -12.6675128344      -6.0703348080<br> Mg        9.1188169422     -12.9013949048      -6.1136900038<br> Mg      -10.3195768248     -10.1868043404      -6.1259349808<br><br>coordinates after 70ps<br>240<br> i =   75001, time =   75001.000, E =    -5534.1134699400<br> Mg      -29.9516376336     -15.1194881940    -105.6864548489<br> Mg      -21.4511789621     -15.2926359800    -106.1107492361<br> Mg      -12.3363043787     -15.5007476138    -106.2108320349<br> Mg      -32.2417730367     -12.9827426855    -105.5340500595<br> Mg      -23.4138501483     -12.4400416991    -106.1547836826<br> Mg      -14.7562896521     -13.1941836426    -106.0632110738<br> Mg      -27.8160910483     -16.6746036456    -109.2618664112<br> Mg      -19.3826628235     -17.1830156386    -109.1795648209<br> Mg      -10.5844317056     -16.9004665903    -109.1913904136<br> Mg      -29.8214023359     -14.3215323946    -109.1082157156<br> Mg      -21.3262188298     -14.6000591188    -109.3459316789<br> Mg      -12.5883003718     -14.7171299129    -108.9683410866<br> Mg      -25.8265527209     -14.9827801002    -106.1365938986<br> Mg      -17.1148136255     -15.5361901256    -105.8236732361<br> Mg       -8.4142552222     -15.0898366321    -106.0625881355<br> Mg      -27.5560141815     -12.8040524795    -105.9702759551<br> Mg      -19.0600590386     -13.1822114701    -105.8094803560<br> Mg      -10.3985974837     -12.9584366337    -106.0224361393<br> Mg      -32.3640441320     -16.7883161725    -108.8004958341<br> Mg      -23.7100783179     -16.5857359895    -109.1708486711<br> Mg      -14.7782068474     -17.3885317222    -109.0902597143<br> Mg      -25.3286013327     -14.4648690199    -109.0576491752<br> Mg      -16.8045905059     -15.0924280776    -109.2360875952<br> Mg       -8.0511065290     -14.4302778422    -108.8879246410<br> Mg      -30.0144113017     -10.4071856423    -105.7877594307<br> Mg      -21.3870390974     -10.6425949879    -106.0301613661<br> Mg      -12.5339204264     -10.8533353879    -105.9856478294<br><br></div>