atomes go far away from box in NVT simulation

tao liu liut... at gmail.com
Mon Feb 1 07:38:06 CET 2016


Hi all,

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).  

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.

Here is my input file

&GLOBAL                                                                                                                       

  PROJECT 
pv-lad                                                                                                              

  RUN_TYPE 
md                                                                                                                 

  PRINT_LEVEL 
low                                                                                                             

 &END 
GLOBAL                                                                                                                   


&MOTION                                                                                                  

  
&PRINT                                                                                                 

    
&STRESS                                                                                              

    &END 
STRESS                                                                                          

    
&velocities                                                                                          

    &end 
velocities                                                                                      

  &END 
PRINT                                                                                             


  &MD
    ENSEMBLE NVT
    STEPS 10001   
    TIMESTEP 1    
    TEMPERATURE 4000.0
    &THERMOSTAT       
      &NOSE           
        LENGTH 3      
        YOSHIDA 3     
        TIMECON 10.0  
        MTS 2         
      &END NOSE       
    &END              
  &END MD             

&END MOTION

&FORCE_EVAL                                                                                             

  METHOD 
Quickstep                                                                                      

  STRESS_TENSOR 
analytical                                                                              

  
&DFT                                                                                                  

    BASIS_SET_FILE_NAME 
BASIS_MOLOPT                                                                    

    POTENTIAL_FILE_NAME 
POTENTIAL                                                                       

    
&MGRID                                                                                              

      CUTOFF 
500                                                                                        

      REL_CUTOFF 
40                                                                                     

    &END 
MGRID                                                                                          


    &PRINT
      &DFT_CONTROL_PARAMETERS
      &END DFT_CONTROL_PARAMETERS
    &END PRINT                   

    &QS
      ls_scf
      EPS_DEFAULT 1.0E-10
      EXTRAPOLATION use_prev_p
      MAP_CONSISTENT          
    &END QS                   

    &LS_SCF
      PURIFICATION_METHOD TRS4
      MU         0.15         
      MAX_SCF    200          
      S_PRECONDITIONER ATOMIC 
    &END                      

    &SCF
      &OT ON
         MIXED_PRECISION .TRUE. 
      &END OT                
      EPS_SCF 1.0E-5         
      MAX_SCF 200            
      SCF_GUESS atomic       
       &OUTER_SCF            
          EPS_SCF 1.0E-7     
          MAX_SCF 500        
       &END                  
    &END SCF                 

    &XC
      &XC_FUNCTIONAL LDA
      &END XC_FUNCTIONAL
    &END XC             
  &END DFT              
  &PRINT                
    &STRESS_TENSOR      
      NDIGITS 4         
    &END STRESS_TENSOR  
  &END PRINT            
  &SUBSYS               
    &CELL               
      ABC  26.0369999999999990 9.1050000000000004 6.2900000000000000
MULTIPLE_UNIT_CELL   1 1 1                                          
       SYMMETRY ORTHORHOMBIC                                        
    &END CELL                                                       
    &COORD                                                          
Mg   -8.5841870397562470E-02    2.4446737869627219E-01    
4.8382391457694479E-01                                                                                         

Mg    2.6031406086949271E-01    2.6092719343831572E-01    
4.4217146672191654E-01                                                                                         

Mg    5.8328369689563009E-01    2.7457651320156096E-01    
5.4373784721259688E-01                                                                                         

Mg   -1.6551265244923527E-01    5.0062949446903793E-01    
4.1425269983661733E-01                                                                                         

Mg    1.7504514944695440E-01    4.8334791029082946E-01    
5.1221241800498718E-01                                                                                         

Mg    5.0100847251823832E-01    5.1467931925712862E-01    
5.3871665439449057E-01                                                                                         

Mg    4.9696258783467661E-03    2.8564556687435058E-02   
-5.5635394771647945E-02                                                                                         

Mg    3.3341069514857558E-01    4.3041475940459976E-02    
7.2042674649568979E-03                                                                                         

Mg    6.6442011772974674E-01    7.8685228117939057E-02   
-1.2914007205212010E-02                                                                                         

Mg   -8.8965855464970933E-02    3.0757986909734858E-01   
-1.7341304196210550E-02                                                                                         

Mg    2.6429480997107940E-01    2.9871264106622647E-01   
-1.1588724444114285E-04                                                                                         

Mg    5.9663827162760652E-01    3.2436772679716008E-01    
1.4053134928836836E-03                                                                                         

Mg    8.3963502182136829E-02    2.2560437235288969E-01    
4.5755778075376385E-01                                                                                         

Mg    4.1680405569713747E-01    2.5279272185825119E-01    
5.1166415618287830E-01                                                                                         

Mg    7.5782180365131513E-01    2.5740119746015044E-01    
5.0321085850400704E-01                                                                                         

Mg    1.0012635472290692E-02    4.9177815625580329E-01    
5.0542111791271982E-01                                                                                         

Mg    3.4826208963496036E-01    4.9244069485338821E-01    
5.3543844342620606E-01                                                                                         

Mg    6.7617022771933921E-01    4.9093655765936467E-01    
4.3813890750518381E-01                                                                                         

Mg   -1.7218244414747880E-01    5.5919241943238295E-02   
-3.0553492021523139E-02                                                                                         

Mg    1.7385353536448078E-01    8.1253409311228611E-03    
5.9398609267433799E-03                                                                                         

Mg    5.0334906666302892E-01    4.1457643446633649E-02    
3.8409145603852696E-02                                                                                         

Mg    9.0018318897402805E-02    3.0490848749171917E-01    
2.4777148653723682E-02                                                                                         

Mg    4.2759112826818119E-01    3.3550241386878465E-01    
2.3574288059742265E-02                                                                                         

Mg    7.6029010663652807E-01    3.1034820319365952E-01   
-7.7023048895912327E-02                                                                                         

Mg   -8.1313873877322862E-02    7.7313009491039986E-01    
4.3461633154845569E-01                                                                                         

Mg    2.4331569943035028E-01    7.3221060103160474E-01    
5.1839726066449121E-01                                                                                         

Mg    5.9219372315569052E-01    7.2690449382934397E-01    
4.9708940180974087E-01                                                                                         

Mg   -1.5023352778399374E-01    9.9804254663294489E-01    
4.6895512817445412E-01                                                                                         

Mg    1.7747341524146643E-01    9.8395743227503896E-01    
5.3463993730437831E-01                                                                                         

Mg    5.0519021038414380E-01    1.0007092110747235E+00    
5.0046645715607063E-01                                                                                         

Mg   -2.2470938063514673E-03    5.5717466274186511E-01   
-2.4260363411724203E-02                                                                                         

Mg    3.3247183757664761E-01    5.7859926774950377E-01   
-1.8963323628777000E-02                                                                                         

Mg    6.6710460915604308E-01    5.4711297978742368E-01   
-1.8744795300869112E-02                                                                                         

Mg   -6.9702901123363123E-02    8.1471277075959991E-01   
-1.3694208100214843E-02                                                                                         

Mg    2.5266844568200930E-01    8.1442337341414928E-01   
-3.0440293716887004E-03                                                                                         

Mg    5.9155869762889146E-01    8.0276564100592418E-01    
2.8292242575817007E-03                                                                                         

Mg    8.5198439961117159E-02    7.2502463201591161E-01    
4.7741023096073743E-01                                                                                         

Mg    4.2797150764181374E-01    7.3183873081787887E-01    
5.7055317612785195E-01                                                                                         

Mg    7.4627180458684039E-01    7.6710443821753282E-01    
4.9709870301145453E-01                                                                                         

Mg   -5.8810617600903881E-03    9.9267467333396797E-01    
4.5006985665657040E-01                                                                                         

Mg    3.4547972080063727E-01    9.7433640024046786E-01    
5.2063541360370935E-01                                                                                         

Mg    6.7069899018667600E-01    9.8999935891476076E-01    
4.6416642311786444E-01                                                                                         

Mg    1.6619195913826168E-01    5.6494493718312333E-01    
1.8350295635919005E-03                                                                                         

Mg    5.1023411830493037E-01    5.5831351058750600E-01   
-3.8267644482570563E-02                                                                                         

Mg    8.3634339585256257E-01    5.5467337454304844E-01    
7.8009284329952728E-03                                                                                         

Mg    8.4720040699066204E-02    7.7745794948872027E-01   
-2.1561455207449107E-02                                                                                         

Mg    4.3489025913152479E-01    8.3641628928970846E-01    
1.9941806566879525E-02                                                                                         

Mg    7.5419086823247095E-01    7.7190236576453275E-01   
-2.5980926763719558E-02                                                                                         

Si   -1.6728356246780929E-01    2.8232272664060165E-01    
2.1558479386125443E-01                                                                                         

Si    1.7791388760609078E-01    2.7698111204688136E-01    
2.7041876731432823E-01                                                                                         

Si    5.1440565600981436E-01    3.1896093411827270E-01    
2.0620776655304177E-01                                                                                         

Si   -7.5382514071711884E-02    4.1774027816088320E-02    
2.0219155003479139E-01                                                                                         

Si    2.5642494482412936E-01    1.7623959610342122E-02    
2.4932156137609984E-01                                                                                         

Si    5.8382910456387771E-01    2.9871433525202728E-02    
2.4972175621105297E-01                                                                                         

Si   -7.7283222438805949E-02    1.0036040156320534E+00   
-2.8302178874664957E-01                                                                                         

Si    2.5899578237135035E-01    1.0285787167602245E+00   
-2.7687563656782110E-01                                                                                         

Si    5.9156815965151488E-01    1.0223842301915391E+00   
-2.6162822205629216E-01                                                                                         

Si   -1.6517454406786483E-01    2.5635298362814551E-01   
-2.6994044392031807E-01                                                                                         

Si    1.7939776418951683E-01    2.8464306969936548E-01   
-2.5399808353232317E-01                                                                                         

Si    5.0542957339013084E-01    2.7111377918624624E-01   
-2.9980422429052739E-01                                                                                         

Si    2.0323415780992295E-03    2.7779541789661716E-01    
2.4671233314957591E-01                                                                                         

Si    3.4103948579684734E-01    2.6421176739814001E-01    
2.5298110434427307E-01                                                                                         

Si    6.8278819590801654E-01    2.7528119667098000E-01    
2.1297589505608711E-01                                                                                         

Si    8.5455304988850622E-02    1.0201354135682468E+00    
2.4360345980615253E-01                                                                                         

Si    4.2441886884211777E-01    1.0582001614595029E+00    
2.4545414981522820E-01                                                                                         

Si    7.6284723598227533E-01    1.0246937028042182E+00    
2.3573758092393254E-01                                                                                         

Si    9.0434407921566901E-02    1.2080918715200891E-02   
-2.5561808444944212E-01                                                                                         

Si    4.2539570597791759E-01    1.6024835047054074E-02   
-2.4129761989223139E-01                                                                                         

Si    7.5361681011693626E-01    1.7345499591522894E-02   
-2.4183432340715560E-01                                                                                         

Si    4.0214016112855768E-03    2.6733818264111503E-01   
-2.5736571860243879E-01                                                                                         

Si    3.4325827442590690E-01    2.3718624650465039E-01   
-2.5233475548346285E-01                                                                                         

Si    6.7377368672748161E-01    2.6802314483608120E-01   
-2.8770164636283735E-01                                                                                         

Si   -1.6438486662668073E-01    7.7925008023812892E-01    
2.2749162278489696E-01                                                                                         

Si    1.6935052292611530E-01    7.6421962754004247E-01    
2.5746508918875061E-01                                                                                         

Si    5.1195248976614460E-01    7.7270469269255471E-01    
2.8921649405910033E-01                                                                                         

Si   -8.1292853372605861E-02    5.2258636422540261E-01    
2.1334993297416041E-01                                                                                         

Si    2.5586956978520836E-01    5.2541193405891462E-01    
2.3064885447020086E-01                                                                                         

Si    5.9907922064845587E-01    5.2492735678963398E-01    
2.3917225394417080E-01                                                                                         

Si   -8.4039745698287482E-02    5.0821587002063040E-01    
7.0708706469043636E-01                                                                                         

Si    2.5973751241889526E-01    5.2773505997819559E-01    
7.5485919505089094E-01                                                                                         

Si    5.9026490822014377E-01    5.2198923213626380E-01    
7.5916217382059015E-01                                                                                         

Si   -1.6161104078241190E-01    7.5795256913335007E-01    
7.1615013879434641E-01                                                                                         

Si    1.6405159065553662E-01    7.5605166953209457E-01    
7.6075986266507178E-01                                                                                         

Si    5.1399989926238021E-01    7.8487713286195970E-01    
7.8081696405594214E-01                                                                                         

Si    3.0782381080409833E-03    7.6679603512525851E-01    
2.2173378897874271E-01                                                                                         

Si    3.4300414616440517E-01    7.7440867019748816E-01    
2.5346626259022076E-01                                                                                         

Si    6.6847085118347582E-01    7.9502708574251402E-01    
2.3379293196521375E-01                                                                                         

Si    8.6105585753538452E-02    5.0593505976705477E-01    
2.2474077405524959E-01                                                                                         

Si    4.1928440039488601E-01    5.3202956831114900E-01    
2.4888903862232040E-01                                                                                         

Si    7.5110104720354587E-01    5.1751414796081341E-01    
1.8623319375503375E-01                                                                                         

Si    8.7010409134891040E-02    5.1721773980339680E-01   
-2.7557788603381639E-01                                                                                         

Si    4.2653328985876254E-01    5.3829838819185472E-01   
-2.5931663126388615E-01                                                                                         

Si    7.6046780906784672E-01    5.2758793161932660E-01   
-3.1906772881526502E-01                                                                                         

Si    4.1308194014055086E-03    7.6158057861721695E-01    
7.1485467908596856E-01                                                                                         

Si    3.4065455667555811E-01    7.7713559351274719E-01    
7.6180820267965244E-01                                                                                         

Si    6.7216236348476732E-01    7.7659011774637643E-01    
7.3094072544381705E-01                                                                                         

O   -1.1878218813567269E-02    3.0552745818390664E-01    
4.8280560072965090E-01                                                                                          

O    3.2534359022021714E-01    2.9856267054696761E-01    
4.8739837981605194E-01                                                                                          

O    6.5459429717159567E-01    3.1354805498570237E-01    
4.9667146459659384E-01                                                                                          

O   -6.5493491435707846E-02    7.3987035855770614E-02    
4.7133359479224785E-01                                                                                          

O    2.8343965462831011E-01    5.7544239543412048E-02    
5.0199954959918802E-01                                                                                          

O    6.0645474568684277E-01    8.0411343198029658E-02    
4.8127461096256202E-01                                                                                          

O   -1.0361665799257674E-01    5.1902937334036747E-01    
1.5269439877956825E-03                                                                                          

O    2.2929932005432291E-01    4.9022239837175363E-01   
-1.6687967196445365E-02                                                                                          

O    5.7510315968771086E-01    5.5505989986414106E-01    
1.6765167432921889E-03                                                                                          

O   -1.5048693004773869E-01    2.6639299888620860E-01   
-2.1670041572313344E-02                                                                                          

O    2.0098078886913701E-01    2.3749435467912119E-01    
7.9420726905134603E-03                                                                                          

O    5.2624952734344110E-01    2.6310975412788418E-01   
-3.3137604018173943E-02                                                                                          

O    1.4855796511998642E-01    2.7374924253425853E-01    
5.4444127123678032E-01                                                                                          

O    4.8872323639323589E-01    3.2198797401925000E-01    
4.8030557913383631E-01                                                                                          

O    8.1704058662153900E-01    3.1203487583835615E-01    
4.7220122260593200E-01                                                                                          

O    1.1121100837234671E-01    5.0778845073779673E-02    
4.8466117096323197E-01                                                                                          

O    4.3974684061730146E-01    6.6268084776109556E-02    
5.0874854726074203E-01                                                                                          

O    7.7838981369917049E-01    4.1058009818272338E-02    
5.0026214133653213E-01                                                                                          

O    6.3728973553019166E-02    4.8973852557459185E-01   
-2.7052446586967115E-02                                                                                          

O    4.0885117131362303E-01    5.1885022761899779E-01   
-1.5993682203382670E-03                                                                                          

O    7.3720399814093507E-01    5.3225413018148182E-01   
-5.1338061388779464E-02                                                                                          

O    1.7514086304398453E-02    2.4138969601789401E-01   
-6.2115022737974793E-03                                                                                          

O    3.6656075410914180E-01    2.3581258211886555E-01   
-1.5793451951417081E-02                                                                                          

O    6.9485493847121360E-01    2.9394866359498839E-01   
-6.7374881584215352E-03                                                                                          

O   -1.6443710666432139E-02    7.5651417949321542E-01    
4.5276018071208490E-01                                                                                          

O    3.2310969071213769E-01    7.6996596573365128E-01    
5.0449325642113896E-01                                                                                          

O    6.5977726384153301E-01    8.0845240401017637E-01    
5.0688526911080822E-01                                                                                          

O   -6.2262006709177670E-02    5.2749959574059080E-01    
4.4829536660151253E-01                                                                                          

O    2.7138131278662819E-01    5.4622074335054704E-01    
4.8385556449263428E-01                                                                                          

O    6.1011595182630307E-01    5.2511485241824174E-01    
5.0581060461093608E-01                                                                                          

O   -1.0149553460362105E-01   -8.1387968659170709E-03   
-2.9366724921998238E-02                                                                                          

O    2.4733689204882378E-01    5.0908399535326512E-02   
-9.7578099084225170E-03                                                                                          

O    5.6931976008062313E-01    2.6835192678783457E-02   
-1.1314431483755034E-02                                                                                          

O   -1.3887656683196792E-01    7.5123800761418058E-01   
-5.1309205656639337E-02                                                                                          

O    1.9324396530004936E-01    7.4767127175232662E-01    
4.1979769446028560E-03                                                                                          

O    5.2494990631098248E-01    7.6333610809740460E-01    
3.0574808145849161E-02                                                                                          

O    1.4617412607252761E-01    8.0078270768998783E-01    
4.7200702372662207E-01                                                                                          

O    4.9304351823601533E-01    8.0373289452578667E-01    
5.2894697403248703E-01                                                                                          

O    8.1861758889537684E-01    7.9734042277907025E-01    
4.6405822054630902E-01                                                                                          

O    1.0613900018604805E-01    5.2752066790318786E-01    
5.0089283822038722E-01                                                                                          

O    4.3028584371646050E-01    5.3162864139873556E-01    
5.0404694700094377E-01                                                                                          

O    7.6593811579181159E-01    5.7746317699423111E-01    
4.3943064391638875E-01                                                                                          

O    6.9074017430591869E-02    9.8625825365779340E-01   
-1.1743750928364813E-02                                                                                          

O    4.0855044490693032E-01    1.0099136489685512E+00    
1.2942617616775672E-02                                                                                          

O    7.3278805964507998E-01    1.0134559112487829E+00    
7.7587951041807827E-03                                                                                          

O    1.1351442273952140E-02    7.6984648457750082E-01   
-3.0443201819517870E-02                                                                                          

O    3.6173926597329115E-01    7.5438342647906931E-01    
1.0749789236811467E-02                                                                                          

O    6.8814086233305460E-01    7.4930757556926209E-01   
-2.2842503725533106E-02                                                                                          

O   -2.4305496384270382E-02    4.2330156012153608E-01   
-1.8372749524803253E-01                                                                                          

O    3.0345900794182890E-01    4.3741335155178851E-01   
-2.0300991811696026E-01                                                                                          

O    6.4554792961403140E-01    4.2230263930582740E-01   
-2.0812869415848206E-01                                                                                          

O   -5.3268767358980292E-02    1.7556255509952184E-01   
-2.3282430120032266E-01                                                                                          

O    2.9177963792909584E-01    1.8484361079008063E-01   
-1.9344921357399214E-01                                                                                          

O    6.2715737202723276E-01    1.7535140156010434E-01   
-2.1958423971101176E-01                                                                                          

O   -1.0647290833109282E-01    3.5062621014402728E-01    
2.6631564824526527E-01                                                                                          

O    2.1982044547544091E-01    4.0139072120223040E-01    
2.8831197551635296E-01                                                                                          

O    5.5892963407158514E-01    3.9914592912371133E-01    
3.4134045126967416E-01                                                                                          

O   -1.3587109404809244E-01    1.2799439427143244E-01    
2.6876324681385144E-01                                                                                          

O    2.1554264426871547E-01    1.3017599581602080E-01    
3.3743660166770978E-01                                                                                          

O    5.3891326006969009E-01    1.7073403769878967E-01    
3.3236669776285604E-01                                                                                          

O   -1.2686866154063736E-01    1.2982463363124630E-01    
6.8839323178744316E-01                                                                                          

O    2.0304876997866381E-01    1.1051802910870825E-01    
7.2592900534206761E-01                                                                                          

O    5.2929632306327168E-01    1.3395553737414059E-01    
6.6736547858912743E-01                                                                                          

O   -1.0981562869526811E-01    3.5300471143040801E-01    
6.8100547035560954E-01                                                                                          

O    2.2886215483162267E-01    3.6206036542283054E-01    
7.0014267905244465E-01                                                                                          

O    5.5883996195459495E-01    3.8184670400672027E-01    
7.5478189930884432E-01                                                                                          

O   -5.3629913499751117E-02    2.1445218960807996E-01    
1.5957898436047155E-01                                                                                          

O    2.8813122877352482E-01    1.6731855466497261E-01    
1.9131733292603320E-01                                                                                          

O    6.1613766030905237E-01    1.9027573697133326E-01    
1.7849394450190795E-01                                                                                          

O   -3.1084499894746039E-02    4.2241435308881364E-01    
1.8030681179255534E-01                                                                                          

O    3.0893828187814665E-01    4.2446062424102593E-01    
1.7456660927200998E-01                                                                                          

O    6.4496027128042310E-01    4.3079286096095126E-01    
1.9729955645453781E-01                                                                                          

O    1.4710366585227883E-01    4.3741085947674629E-01   
-2.0896564616873031E-01                                                                                          

O    4.6960603807939089E-01    4.3101301948758197E-01   
-2.0131877755975772E-01                                                                                          

O    8.1056850323503482E-01    4.3248075169291733E-01   
-2.3467594116569832E-01                                                                                          

O    1.2331698068198374E-01    1.4692262195893321E-01   
-1.7035406229454256E-01                                                                                          

O    4.5232386649368567E-01    1.7480993729864749E-01   
-2.1203741661653486E-01                                                                                          

O    7.8391555227131438E-01    1.6767381649253649E-01   
-2.1838134059461511E-01                                                                                          

O    5.9694328034243384E-02    3.5242810591532936E-01    
2.6352524128790239E-01                                                                                          

O    3.9039497802214229E-01    3.6468797985268969E-01    
2.7552578428474889E-01                                                                                          

O    7.2962637939965747E-01    3.7566775959038962E-01    
2.8695425875641256E-01                                                                                          

O    3.4505595259710101E-02    9.8802952481073986E-02    
2.8419209881758450E-01                                                                                          

O    3.6765845342493203E-01    1.1901889264525388E-01    
3.1715533039605454E-01                                                                                          

O    7.0395077892562208E-01    1.1836548203598146E-01    
2.9752773884738870E-01                                                                                          

O    2.8063322622861930E-02    9.5029511692377250E-02    
6.5015794232891810E-01                                                                                          

O    3.6476295125605807E-01    8.8623017433614532E-02    
7.0374469219848801E-01                                                                                          

O    7.0150592854485505E-01    1.1473472599226162E-01    
6.8136866438645516E-01                                                                                          

O    5.7857866245034403E-02    3.4636958153789460E-01    
6.7217062870171662E-01                                                                                          

O    3.8518976458030879E-01    3.5273378146441192E-01    
7.0355634063446948E-01                                                                                          

O    7.2680363262911929E-01    3.8876392778000052E-01    
6.7172524333779071E-01                                                                                          

O    1.3273358629991072E-01    1.6310026694970095E-01    
1.6129979301186462E-01                                                                                          

O    4.5452969669820803E-01    2.0284595205831815E-01    
1.9182842918753723E-01                                                                                          

O    7.8591937834212366E-01    1.7978256568609235E-01    
1.5812532774263985E-01                                                                                          

O    1.4033667897801375E-01    4.1269811217451718E-01    
1.6623174864260304E-01                                                                                          

O    4.7703720271037081E-01    4.4320864932387821E-01    
1.6291797724779025E-01                                                                                          

O    8.0607253807035473E-01    4.2658611727491463E-01    
1.7358981441861657E-01                                                                                          

O   -3.0361172114472069E-02    9.1560731448497767E-01   
-2.4644259974803873E-01                                                                                          

O    3.0693087908151084E-01    9.1075763435471757E-01   
-2.0692296380238806E-01                                                                                          

O    6.3830974802852469E-01    9.2084972199968129E-01   
-1.6933650874815112E-01                                                                                          

O   -4.9914913727723650E-02    6.7187707262471830E-01   
-2.5558759876898168E-01                                                                                          

O    2.8502502015620074E-01    6.8379280742634807E-01   
-2.3416879455180786E-01                                                                                          

O    6.1912671101739747E-01    6.9293448326299911E-01   
-2.1105026068616869E-01                                                                                          

O   -1.0026969199538097E-01    8.9685040169349806E-01    
2.5441771635546506E-01                                                                                          

O    2.2065626554037793E-01    8.7066278979515155E-01    
3.2799645364169716E-01                                                                                          

O    5.6066187646605725E-01    8.7857542231317554E-01    
3.3318049597205784E-01                                                                                          

O   -1.2593518087356351E-01    6.3623473234896921E-01    
2.8721679207213630E-01                                                                                          

O    1.9081139907637110E-01    6.1242409933442088E-01    
2.8798907717818084E-01                                                                                          

O    5.4574916545356267E-01    6.1143623822325910E-01    
3.3157783174048217E-01                                                                                          

O   -1.3235302608873989E-01    6.0589610280050832E-01    
6.4594063179307859E-01                                                                                          

O    2.0184794793124600E-01    6.3002767107121060E-01    
6.6564174213650495E-01                                                                                          

O    5.4134357038271252E-01    6.2650800686889052E-01    
6.9364237205592438E-01                                                                                          

O   -1.1320028574200068E-01    8.8135564543997091E-01    
6.4321680131118086E-01                                                                                          

O    2.3267359259702497E-01    8.6958215205690736E-01    
6.8908445002615915E-01                                                                                          

O    5.6465432448155672E-01    8.7184700041293761E-01    
7.0531628724810269E-01                                                                                          

O   -4.2621863071148985E-02    6.6742492036733536E-01    
1.2877140913861329E-01                                                                                          

O    2.8312696859637526E-01    6.8126505647660385E-01    
2.0337281112138650E-01                                                                                          

O    6.2645648213341754E-01    6.8382565227601799E-01    
1.9281505016717676E-01
O   -2.8201529353336616E-02    9.3955251497686487E-01    
1.5930196031901150E-01
O    3.1120446524539652E-01    9.3418556419764875E-01    
2.2478527811333959E-01
O    6.3568880389072280E-01    9.5127884528921847E-01    
1.7812471706357072E-01
O    1.4000287326271965E-01    9.0078179863766805E-01   
-1.8057725352899179E-01
O    4.7877482715586267E-01    9.3468349595848255E-01   
-1.8620470687685570E-01
O    8.0521723814498569E-01    9.2413756853942941E-01   
-1.8865685801289381E-01
O    1.1991375229196477E-01    6.5435990256367171E-01   
-1.8010093869470617E-01
O    4.6102352049016782E-01    6.7871313859137983E-01   
-1.9419788233522678E-01
O    7.8454897234366106E-01    6.5781467249533421E-01   
-2.5523916192427448E-01
O    5.1080723884232335E-02    8.6232040223900186E-01    
2.9823849185823026E-01
O    3.9097593415316895E-01    8.6672780665133053E-01    
3.5770099595791999E-01
O    7.2484142707316546E-01    8.6048126179126916E-01    
2.5711140554384249E-01
O    4.1043349988371280E-02    6.0444622383396329E-01    
2.9072778322645382E-01
O    3.6330695908740912E-01    5.9621360916061772E-01    
2.8034067174190863E-01
O    7.0573859989380738E-01    6.1996589016319503E-01    
2.4140898597504820E-01
O    3.8042391787087397E-02    6.0478757057803678E-01    
7.0807746344902189E-01
O    3.7904786311879596E-01    6.4507384765468945E-01    
6.9031586750440332E-01
O    6.9526818344367791E-01    6.2135571770171905E-01    
6.6837106531584500E-01
O    5.9242655384482291E-02    8.4946237807199976E-01    
6.8604253750850153E-01
O    3.9697151240540690E-01    8.6529496711891274E-01    
7.3268176010280039E-01
O    7.1764945617944320E-01    8.9703279849916029E-01    
6.7120232595711293E-01
O    1.1306310010342996E-01    6.7186534427512035E-01    
1.8032770604537174E-01
O    4.5725920735762615E-01    6.8144900678307918E-01    
2.1929015248337766E-01
O    7.9035777786540340E-01    6.5272523884954170E-01    
1.6173703166177425E-01
O    1.2691336026982300E-01    8.8193897928857723E-01    
1.5298022868968228E-01
O    4.6974258018389786E-01    9.4087896259039372E-01    
2.4423433342220854E-01
O    8.0798182559559051E-01    9.1559411453756445E-01    
1.6014252990802127E-01
    SCALED T
    &END COORD
    &TOPOLOGY
     MULTIPLE_UNIT_CELL   1 1 1
    &END TOPOLOGY

    &KIND Mg
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q10
    &END KIND
    &KIND Si
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND

    &PRINT
      &CELL
      &END CELL
      &KINDS
        BASIS_SET
        POTENTIAL
      &END KINDS
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL



initial coordinates (head of pos file) of the initial model 
      240
 i =        0, time =        0.000, E =     -5533.8818888693
 Mg        -2.2350647795        2.2258754830        3.0432524227
 Mg         6.7777972029        2.3757420963        2.7812585257
 Mg        15.1869576161        2.5000191527        3.4201110590
 Mg        -4.3094529318        4.5582315471        2.6056494820
 Mg         4.5576505562        4.4008827232        3.2218161093
 Mg        13.0447575990        4.6861552018        3.3885277561
 Mg         0.1293941490        0.2600802886       -0.3499466331
 Mg         8.6810142696        0.3918926384        0.0453148424
 Mg        17.2995066053        0.7164290020       -0.0812291053
 Mg        -2.3164039787        2.8005147081       -0.1090768034
 Mg         6.8814439672        2.7197785969       -0.0007289308
 Mg        15.5346706784        2.9533681525        0.0088394219
 Mg         2.1861577063        2.0541278103        2.8780384409
 Mg        10.8523271982        2.3016777325        3.2183675424
 Mg        19.7314063017        2.3436379029        3.1651963000
 Mg         0.2606989898        4.4776401127        3.1790988317
 Mg         9.0677000278        4.4836725266        3.3679078092
 Mg        17.6054442191        4.4699773575        2.7558937282
 Mg        -4.4831142983        0.5091446979       -0.1921814648


coordinates after 20ps
     240
 i =    20001, time =    20001.000, E =     -5534.1383369278
 Mg        -8.5212228136      -17.2329853845       -6.1595394457
 Mg         0.1733030533      -17.2261286967       -6.2821580924
 Mg         8.9959146485      -17.4095596792       -6.3696605785
 Mg       -10.5729449901      -14.6903815393       -5.8709632264
 Mg        -1.6408954749      -14.7889119922       -6.1154406061
 Mg         7.0096825252      -15.0695676381       -6.2952011201
 Mg        -6.5462144938      -18.6352030196       -9.2394688534
 Mg         2.7079580192      -19.2117381190       -9.0573553409
 Mg        11.0703485543      -19.0039397574       -9.3380730778
 Mg        -8.2970565765      -16.4689058371       -9.2340818459
 Mg         0.4952232634      -16.9586463739       -9.4256184855
 Mg         9.2344598716      -16.8880682175       -9.2526558096
 Mg        -4.2037103591      -17.0867382294       -6.0038126867
 Mg         4.9376923386      -16.7217767801       -6.2864741981
 Mg        13.1878255020      -17.2638944927       -6.2403029009
 Mg        -6.0381312891      -14.7081735538       -6.3737176302
 Mg         2.3822045804      -14.6944383387       -6.1485179972
 Mg        11.4396035728      -14.8853543043       -6.3185200850
 Mg       -10.4231395906      -18.8180442052       -9.3533964840
 Mg        -2.0886701394      -18.8927968592       -9.5809690521
 Mg         6.8530648011      -18.8965492739       -9.4719921566
 Mg        -4.0205717577      -16.5417084935       -9.1752344616
 Mg         4.7672752630      -16.7706042565       -9.2988751763
 Mg        13.2134011273      -16.7797712709       -9.4822572983
 Mg        -8.3513203967      -12.4424046604       -6.3338283428
 Mg         0.1740399213      -12.6675128344       -6.0703348080
 Mg         9.1188169422      -12.9013949048       -6.1136900038
 Mg       -10.3195768248      -10.1868043404       -6.1259349808

coordinates after 70ps
240
 i =    75001, time =    75001.000, E =     -5534.1134699400
 Mg       -29.9516376336      -15.1194881940     -105.6864548489
 Mg       -21.4511789621      -15.2926359800     -106.1107492361
 Mg       -12.3363043787      -15.5007476138     -106.2108320349
 Mg       -32.2417730367      -12.9827426855     -105.5340500595
 Mg       -23.4138501483      -12.4400416991     -106.1547836826
 Mg       -14.7562896521      -13.1941836426     -106.0632110738
 Mg       -27.8160910483      -16.6746036456     -109.2618664112
 Mg       -19.3826628235      -17.1830156386     -109.1795648209
 Mg       -10.5844317056      -16.9004665903     -109.1913904136
 Mg       -29.8214023359      -14.3215323946     -109.1082157156
 Mg       -21.3262188298      -14.6000591188     -109.3459316789
 Mg       -12.5883003718      -14.7171299129     -108.9683410866
 Mg       -25.8265527209      -14.9827801002     -106.1365938986
 Mg       -17.1148136255      -15.5361901256     -105.8236732361
 Mg        -8.4142552222      -15.0898366321     -106.0625881355
 Mg       -27.5560141815      -12.8040524795     -105.9702759551
 Mg       -19.0600590386      -13.1822114701     -105.8094803560
 Mg       -10.3985974837      -12.9584366337     -106.0224361393
 Mg       -32.3640441320      -16.7883161725     -108.8004958341
 Mg       -23.7100783179      -16.5857359895     -109.1708486711
 Mg       -14.7782068474      -17.3885317222     -109.0902597143
 Mg       -25.3286013327      -14.4648690199     -109.0576491752
 Mg       -16.8045905059      -15.0924280776     -109.2360875952
 Mg        -8.0511065290      -14.4302778422     -108.8879246410
 Mg       -30.0144113017      -10.4071856423     -105.7877594307
 Mg       -21.3870390974      -10.6425949879     -106.0301613661
 Mg       -12.5339204264      -10.8533353879     -105.9856478294

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160131/a38caddb/attachment.html>


More information about the CP2K-user mailing list