用VASP模拟32个水分子，结果氢氧键断裂了

ra2ghgzh · 发表于 Post on 2017-4-25 21:48:41

INCAR如下：
System=H2O
ISTART=0
ICHARG=2
LCHARG=.F.
LWAVE=.F.
PREC=High

LREAL=A
NELM=60
ISMEAR=-1
SIGMA=0.05
NELMIN=10

EDIFF=1E-05
IBRION=0
IALGO=48
NSW=10
POTIM=1
ISIF=2
NBLOCK=1
KBLOCK=50
APACO=10
NPACO=200
TEBEG=300
TEEND=300
SMASS=-3

结果发现有的氧原子上一个氢都不连，直接崩溃

jiangning198511 · 发表于 Post on 2017-4-26 09:00:15

你把最后的结构贴出了看看，估计是周期性边界条件显示的问题

ra2ghgzh · 发表于 Post on 2017-4-26 09:09:58

jiangning198511 发表于 2017-4-26 09:00
你把最后的结构贴出了看看，估计是周期性边界条件显示的问题

New structure
1.00000000000000
   9.7388696670999995 0.0000000000000000 0.0000000000000000
   0.0000000000000000 9.7388696670999995 0.0000000000000000
   0.0000000000000000 0.0000000000000000 9.7388696670999995
H O
64 32
Direct
  0.9283866389390938  0.9865555018975312  0.3282640708831660
  0.5168682815611055  0.9384710338559317  0.3612405565816198
  0.6249979380532773  0.6346616331037779  0.3592850798961973
  0.2951655612014640  0.7383586144016721  0.3755544337581035
  0.6301943900263064  0.9005002452180410  0.2019315725044594
  0.5090274513852940  0.9576080563246031  0.1024908147538574
  0.4824074586602201  0.6964024132711266  0.1279672450761571
  0.3625565352865379  0.7609170698192613  0.0912600539917634
  0.8739241704329219  0.6610172231086188  0.0989193590758375
  0.8367617283623447  0.7398050215305998  0.2376036883961947
  0.6808792325816935  0.4413092211506183  0.0575308017415611
  0.7051279634881759  0.5405621494470951  0.1624996733161745
  0.9120135291309631  0.5853661977057851  0.3685221347252280
  0.8378327945605903  0.9944392671713898  0.3945084048127518
  0.7008508732915135  0.2652538144191142  0.3627338481824429
  0.5777580832280843  0.6805124138103947  0.4474503360972565
  0.6482269754334784  0.8556706415104343  0.8052625059240428
  0.5190421862365699  0.8776652454938613  0.8842442895996215
  0.4484596175117371  0.5933242190408242  0.7352887922429358
  0.3998648988012785  0.6881383763462813  0.8311814895400258
  0.7852720323264947  0.9413402961697829  0.6296098282146665
  0.4311383086292408  0.8897688290715707  0.5768708294149312
  0.5972658667678546  0.6869799475001404  0.6306995273822728
  0.2918860982489388  0.6509135020163480  0.6107806372984476
  0.8641248783674667  0.6639844306639937  0.6373548519239520
  0.8778613949087124  0.9887615059576639  0.6237029147719285
  0.7486154581326664  0.2895811655138543  0.5754362958369028
  0.6187354076215489  0.5809410296367589  0.6135307436047349
  0.8911984287484842  0.6255589908076256  0.8641493475853530
  0.7828064213017346  0.7543763679303146  0.8219957094713209
  0.7066075651315107  0.4116098910797582  0.8596668540290519
  0.7025373794215293  0.5197820758877740  0.7857939302476086
  0.5230288123781734  0.5074303443630483  0.4161802924338317
  0.1749554998294419  0.4858797447414938  0.4088758556541802
  0.1690415785971633  0.3471254089979005  0.4321190209527077
  0.0426990500202210  0.3082747319139340  0.3886906289441139
  0.3836242100184634  0.5098536233272398  0.2792447540180556
  0.2515816500178406  0.5465673194363933  0.1826036420888422
  0.2176409146633975  0.3361333814168291  0.1962659545873631
  0.0809078291086578  0.3131991245507637  0.1310146395441597
  0.6419699032986772  0.2473729034125448  0.1719661409425904
  0.5570114059320938  0.3669189357068613  0.1932687219701039
  0.4309818739420865  0.1029786159518471  0.1223404982015849
  0.3888071220165372  0.1628088181845799  0.2324212514578892
  0.8126619077352305  0.1836683782748273  0.4704712543001976
  0.4701457170816124  0.5390519661273494  0.4472769648658454
  0.5012338078932370  0.0825954169344617  0.4269494055404045
  0.4571041176302291  0.3008410896181922  0.4140332312716538
  0.3670463027092574  0.4666176220097169  0.9096852833682985
  0.2199286235642791  0.4976727543508668  0.8937153492775576
  0.2044532644135577  0.2321848764864400  0.8101791646712302
  0.1013401787582801  0.2694183018149010  0.9203642791138187
  0.5180220730361543  0.4926185718565549  0.6299644339222060
  0.1870211615943343  0.5000813471119738  0.6287378143911515
  0.3370526896531818  0.2884091125674724  0.6737925094034168
  0.0426596627108240  0.2744348745228570  0.6378349630078003
  0.6584573146709877  0.2197015977232581  0.6544191703178938
  0.4953239647165316  0.4251197595809867  0.6758448360704967
  0.4565872811982067  0.0317621609088120  0.6646289426326389
  0.3840536174886128  0.2166104840824558  0.6794965132329043
  0.6519420997917846  0.2223988364369529  0.9296940531448309
  0.5611665652312646  0.3180498286704317  0.9368683879225431
  0.4695754125583502  0.0457303950913068  0.8816620602418433
  0.3781895520486924  0.1074642579720226  0.9119569683514610
  0.5335120465938858  0.8603891690638349  0.4131600444262654
  0.3425253913415966  0.6677189709582788  0.4088262951458348
  0.5581361426600149  0.8909396513703427  0.1551319075438475
  0.3843520270401347  0.6735286726513483  0.1306449126736476
  0.8019175353712170  0.6989155188510917  0.1482039061127808
  0.6341102912761067  0.4780615226737817  0.1304801040563810
  0.8240749370915823  0.6586105636992398  0.4238758904744624
  0.6850729223079666  0.4301481255030881  0.3997965671077046
  0.5400966837115850  0.8257861317935254  0.8034268294468827
  0.3651200178694157  0.6242052227970980  0.7732772199992802
  0.5252276093184678  0.8560106656741417  0.5506480905260063
  0.3615828444576580  0.6605011761591879  0.5382006805362758
  0.8149740809543969  0.6252891094189680  0.5675810879925434
  0.6730281652667193  0.4233355899516495  0.5353365966921025
  0.8036815341999907  0.6338960683924438  0.8314326571754512
  0.6330042576156216  0.4285945820516460  0.8050547406543510
  0.2774506090371240  0.4686080618374973  0.4615046734290036
  0.1143785998993376  0.2543013822657708  0.4457876601915483
  0.3104745934975047  0.4752888977670359  0.2150252209199624
  0.1389898940520563  0.2729265029802091  0.2006419638074843
  0.5627829018695496  0.2768961865052474  0.2213117173870547
  0.3838728130824390  0.0747037671860936  0.2009069598824953
  0.5622231291066836  0.2619294618076912  0.4719633201631915
  0.4231292553029756  0.0434237148034223  0.4574579565381226
  0.2890315854047788  0.4368130289703828  0.8644674124093832
  0.1130377678562446  0.2016612920855740  0.8402029005915503
  0.2692328633942771  0.4673756193138928  0.5934123708103710
  0.1064085857187534  0.2286781171245239  0.5810458453722579
  0.5615774301440228  0.2391392024973169  0.6084901517763601
  0.3982357967896420  0.0177326223338381  0.5841382918608194
  0.5715588292502626  0.2397721614892662  0.8849590316918291
  0.3780982092001017  0.0343173651470822  0.8557758509344874

  0.17381468E+00  0.11623720E+00 -0.26399976E-01
-0.26783503E-01  0.63225078E-01 -0.51847079E-01
  0.71385919E-01  0.39473567E-01  0.20375597E-01
-0.44080663E-01  0.95947170E-01 -0.21951567E-01
  0.26522160E-01  0.76085358E-01 -0.92406675E-02
  0.38246456E-02  0.37542997E-01 -0.62913981E-01
  0.58360719E-01 -0.27534183E-02 -0.31063846E-01
-0.58404347E-01  0.36892656E-01 -0.84883601E-01
-0.24626310E-03 -0.10845134E-01 -0.10548155E+00
  0.10859272E-01 -0.86011695E-01 -0.90099091E-01
-0.56624783E-01 -0.17967678E-01 -0.14888352E+00
  0.27880081E-01 -0.82190911E-01 -0.67145068E-01
-0.13107774E-01  0.18051321E-01 -0.92539433E-02
  0.86022499E-01  0.17553416E+00 -0.53555641E-01
-0.82797857E-02 -0.79703663E-01  0.10872614E-01
  0.39095804E-02  0.62430088E-01 -0.44422066E-01
  0.15057192E+00  0.76685176E-01  0.50914417E-01
-0.64714049E-02 -0.32961655E-01  0.89003779E-01
-0.77551055E-01 -0.22716093E-01 -0.58020718E-01
-0.19894159E-02  0.28235433E-01  0.49439870E-01
  0.14959282E+00  0.12888557E+00  0.32437801E-01
-0.42865790E-01 -0.71629533E-01 -0.97740580E-01
  0.45589058E-01  0.11340757E+00  0.68039546E-01
  0.46925434E-01 -0.14544255E-01 -0.46602201E-01
  0.12285734E-01  0.74880334E-01 -0.14791210E-01
  0.51991710E-01  0.14322198E+00  0.43196420E-01
  0.24130338E-01 -0.73341022E-01 -0.55476136E-01
  0.20430805E-01  0.22422639E-01  0.27183824E-01
  0.57572686E-01 -0.94042410E-02  0.95937592E-01
  0.15574344E-01  0.11986607E+00  0.46779607E-01
-0.21604760E-01 -0.12130204E-01  0.93593320E-01
-0.81183540E-02 -0.10922315E+00  0.30947436E-01
  0.36269144E-01 -0.87429889E-01 -0.38461315E-01
  0.33903510E-01 -0.62952539E-01 -0.33520105E-02
-0.62333576E-01  0.55921998E-01  0.42589055E-01
-0.81250319E-01 -0.10341247E+00 -0.28440230E-01
-0.24411186E-01  0.31390182E-01  0.25836456E-01
-0.31733738E-01 -0.33234258E-01 -0.55874405E-01
-0.90395883E-02  0.90974692E-02  0.31081615E-01
-0.11770003E+00 -0.11416583E+00 -0.53487180E-01
  0.31620228E-01 -0.87321547E-01 -0.80572132E-01
  0.23771354E-01  0.19603468E-02 -0.66552240E-01
-0.70348473E-01 -0.54749631E-01 -0.12134152E+00
-0.35343800E-01 -0.17407503E-01  0.67814417E-01
  0.12168219E+00  0.35806527E-02  0.56603824E-02
-0.72726863E-01  0.11309372E+00 -0.52192612E-01
-0.16757561E-01  0.79134608E-01  0.17559346E-01
-0.16603425E-01  0.21987620E-01 -0.72087397E-01
  0.37353890E-01 -0.12366155E-01  0.10210071E+00
-0.55695535E-01 -0.49137385E-01  0.74125125E-01
-0.35579555E-01 -0.47672330E-01 -0.19217835E-01
-0.51523253E-01 -0.10528988E+00  0.95483851E-01
  0.39088652E-01  0.39801900E-01 -0.19808976E-01
-0.38070323E-01 -0.50788547E-01 -0.39351126E-01
  0.41806655E-01  0.28610974E-02  0.52113799E-01
-0.88825208E-01 -0.29475394E-01 -0.70606149E-02
-0.57934855E-01  0.40182872E-03 -0.82555604E-01
-0.26033081E-01 -0.27543249E-01  0.48160572E-01
-0.10303214E+00  0.66705182E-01 -0.36983810E-01
-0.47541450E-02  0.28959458E-01  0.59753746E-01
  0.55869601E-01 -0.11049678E+00  0.93837834E-01
-0.14575003E-01 -0.86841275E-01 -0.66083479E-02
  0.23516654E-01 -0.67106343E-01  0.10933339E-01
-0.12045236E+00 -0.29326850E-01  0.51648687E-01
  0.16974490E-01  0.38616925E-01 -0.10938008E-01
-0.39659004E-01  0.32281797E-01 -0.14029628E-01
  0.25796019E-01  0.48832194E-01 -0.50878303E-01
-0.82511066E-02  0.35873104E-01 -0.72851527E-01
  0.37358924E-01  0.56225018E-01 -0.51675031E-01
  0.70741233E-02  0.32234386E-01 -0.76160103E-01
  0.54723025E-01  0.37103974E-01 -0.25246835E-01
  0.44435785E-01 -0.46071966E-02 -0.35824405E-01
  0.22408454E-01  0.45030485E-01  0.51537895E-01
-0.19254623E-02  0.34728063E-01  0.41012910E-01
  0.21828492E-01  0.44805289E-01  0.14868511E-01
-0.16394916E-01  0.45929662E-01  0.11854816E-01
  0.49643552E-01  0.13578274E-01  0.31845171E-01
  0.46262253E-01  0.48018649E-02  0.18217469E-01
  0.40599345E-01  0.36403716E-01  0.62895229E-01
  0.17105358E-01  0.33533671E-01  0.44701119E-01
-0.38785007E-01 -0.21101535E-01 -0.14721879E-01
-0.47660262E-01 -0.29742273E-01 -0.16179521E-01
-0.66126154E-02 -0.29403973E-01 -0.37239697E-01
-0.37712804E-01 -0.30193347E-01 -0.55330922E-01
-0.80199453E-03 -0.34825969E-01 -0.41860010E-01
-0.28038724E-01 -0.41140137E-01 -0.64258224E-01
-0.37356838E-02 -0.32042746E-01 -0.23529099E-01
-0.98512266E-02 -0.46201827E-01 -0.16626926E-01
-0.88830149E-02 -0.14081829E-01  0.67571557E-01
-0.39531357E-01 -0.41501609E-01  0.46686468E-01
-0.26249274E-01 -0.27065759E-02  0.18393309E-01
-0.51536598E-01 -0.50707655E-01  0.11389139E-01
  0.14908960E-01 -0.38908923E-01  0.48828262E-01
-0.21432357E-01 -0.61493678E-01  0.18897809E-01
  0.12860606E-01 -0.26301906E-01  0.84327157E-01
-0.23747625E-01 -0.40128487E-01  0.60966988E-01

         1
1.00000000000000
  0.10000000E+01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.94623416E+00  0.99849089E+00  0.32555329E+00
  0.51411812E+00  0.94496307E+00  0.35591683E+00
  0.63232794E+00  0.63871483E+00  0.36137727E+00
  0.29063930E+00  0.74821060E+00  0.37330042E+00
  0.63291772E+00  0.90831279E+00  0.20098273E+00
  0.50942017E+00  0.96146302E+00  0.96030724E-01
  0.48840001E+00  0.69611969E+00  0.12477757E+00
  0.35655950E+00  0.76470526E+00  0.82544094E-01
  0.87389888E+00  0.65990363E+00  0.88088374E-01
  0.83787677E+00  0.73097323E+00  0.22835219E+00
  0.67506493E+00  0.43946428E+00  0.42243245E-01
  0.70799073E+00  0.53212268E+00  0.15560513E+00
  0.91066761E+00  0.58721973E+00  0.36757193E+00
  0.84666570E+00  0.12463346E-01  0.38900924E+00
  0.70000069E+00  0.25706974E+00  0.36385026E+00
  0.57815952E+00  0.68692282E+00  0.44288902E+00
  0.66368790E+00  0.86354478E+00  0.81049047E+00
  0.51837769E+00  0.87428070E+00  0.89338332E+00
  0.44049657E+00  0.59099170E+00  0.72933115E+00
  0.39966062E+00  0.69103763E+00  0.83625804E+00
  0.80063242E+00  0.95457444E+00  0.63294058E+00
  0.42673679E+00  0.88241381E+00  0.56683470E+00
  0.60194701E+00  0.69862479E+00  0.63768592E+00
  0.29670446E+00  0.64942008E+00  0.60599546E+00
  0.86538639E+00  0.67167324E+00  0.63583607E+00
  0.88319997E+00  0.34677277E-02  0.62813838E+00
  0.75109319E+00  0.28205041E+00  0.56973993E+00
  0.62083327E+00  0.58324342E+00  0.61632201E+00
  0.89711007E+00  0.62459335E+00  0.87400035E+00
  0.78440562E+00  0.76668437E+00  0.82679910E+00
  0.70438916E+00  0.41036435E+00  0.86927714E+00
  0.70170378E+00  0.50856690E+00  0.78897165E+00
  0.52675298E+00  0.49845293E+00  0.41223103E+00
  0.17843676E+00  0.47941569E+00  0.40853167E+00
  0.16264108E+00  0.35286755E+00  0.43649212E+00
  0.34356160E-01  0.29765620E+00  0.38577035E+00
  0.38111764E+00  0.51307681E+00  0.28189768E+00
  0.24832319E+00  0.54315478E+00  0.17686638E+00
  0.21671272E+00  0.33706752E+00  0.19945746E+00
  0.68822234E-01  0.30147643E+00  0.12552251E+00
  0.64521671E+00  0.23840661E+00  0.16369289E+00
  0.55945228E+00  0.36712023E+00  0.18643505E+00
  0.42375840E+00  0.97356852E-01  0.10988099E+00
  0.38517797E+00  0.16102139E+00  0.23938453E+00
  0.82515640E+00  0.18403604E+00  0.47105247E+00
  0.46267803E+00  0.55066458E+00  0.44191776E+00
  0.49951312E+00  0.90721063E-01  0.42875242E+00
  0.45539926E+00  0.30309881E+00  0.40663120E+00
  0.37088185E+00  0.46534785E+00  0.92016912E+00
  0.21420973E+00  0.49262726E+00  0.90132662E+00
  0.20079991E+00  0.22728982E+00  0.80820585E+00
  0.96049703E-01  0.25860700E+00  0.93016869E+00
  0.52203575E+00  0.49670548E+00  0.62793042E+00
  0.18311205E+00  0.49486631E+00  0.62469719E+00
  0.34134545E+00  0.28870289E+00  0.67914362E+00
  0.33538973E-01  0.27140830E+00  0.63710997E+00
  0.65250849E+00  0.21974286E+00  0.64594225E+00
  0.49265085E+00  0.42229158E+00  0.68079003E+00
  0.44600781E+00  0.38611537E-01  0.66083140E+00
  0.38356546E+00  0.21958408E+00  0.68563211E+00
  0.65767886E+00  0.21105288E+00  0.93932945E+00
  0.55966998E+00  0.30913285E+00  0.93618983E+00
  0.47199013E+00  0.38839827E-01  0.88278471E+00
  0.36582134E+00  0.10445294E+00  0.91726032E+00
  0.53525501E+00  0.86435441E+00  0.41203692E+00
  0.33845315E+00  0.67103371E+00  0.40738571E+00
  0.56078491E+00  0.89595381E+00  0.14990766E+00
  0.38350479E+00  0.67721217E+00  0.12316442E+00
  0.80575360E+00  0.70468878E+00  0.14289785E+00
  0.63483667E+00  0.48137139E+00  0.12265988E+00
  0.82969397E+00  0.66242045E+00  0.42128351E+00
  0.68963565E+00  0.42967505E+00  0.39611807E+00
  0.54239761E+00  0.83040992E+00  0.80871881E+00
  0.36492231E+00  0.62777115E+00  0.77748848E+00
  0.52746899E+00  0.86061133E+00  0.55217481E+00
  0.35989939E+00  0.66521729E+00  0.53941795E+00
  0.82007155E+00  0.62668334E+00  0.57085099E+00
  0.67777843E+00  0.42382865E+00  0.53720719E+00
  0.80785033E+00  0.63763405E+00  0.83789082E+00
  0.63476066E+00  0.43203786E+00  0.80964471E+00
  0.27346811E+00  0.46644133E+00  0.45999301E+00
  0.10948478E+00  0.25124741E+00  0.44412633E+00
  0.30979560E+00  0.47226966E+00  0.21120140E+00
  0.13511749E+00  0.26982621E+00  0.19496051E+00
  0.56270055E+00  0.27332021E+00  0.21701348E+00
  0.38099376E+00  0.70479444E-01  0.19430884E+00
  0.56183954E+00  0.25863927E+00  0.46954732E+00
  0.42211772E+00  0.38679650E-01  0.45575068E+00
  0.28811947E+00  0.43536709E+00  0.87140575E+00
  0.10897864E+00  0.19739985E+00  0.84499673E+00
  0.26653755E+00  0.46709770E+00  0.59530102E+00
  0.10111674E+00  0.22347139E+00  0.58221530E+00
  0.56310830E+00  0.23514398E+00  0.61350390E+00
  0.39603509E+00  0.11418370E-01  0.58607874E+00
  0.57287937E+00  0.23707145E+00  0.89361786E+00
  0.37565977E+00  0.30196919E-01  0.86203602E+00
  0.19576746E-01  0.11856839E-01 -0.39155282E-02
-0.23245279E-02  0.54562733E-02 -0.51054966E-02
  0.80443328E-02  0.29813528E-02  0.49965369E-03
-0.32807310E-02  0.73492865E-02 -0.17076628E-02
-0.12985643E-02  0.67993101E-02 -0.32396943E-02
-0.49065560E-04  0.35720905E-02 -0.68246233E-02
  0.58172558E-02  0.69443087E-04 -0.34946422E-02
-0.54528187E-02  0.33458485E-02 -0.85929058E-02
-0.11333366E-02 -0.77698692E-03 -0.10336841E-01
  0.12555547E-02 -0.84621035E-02 -0.86178447E-02
-0.64123726E-02 -0.12519754E-02 -0.13875281E-01
  0.28567454E-02 -0.89703983E-02 -0.72871286E-02
-0.19555570E-03  0.92459324E-03 -0.19479961E-02
  0.70410104E-02  0.18133939E-01 -0.41937335E-02
-0.12012369E-02 -0.89247235E-02  0.41298493E-03
-0.75285822E-03  0.72300667E-02 -0.26951756E-02
  0.16956326E-01  0.84158523E-02  0.55384831E-02
-0.26958836E-03 -0.34048861E-02  0.86796681E-02
-0.86707096E-02 -0.17875674E-02 -0.53344516E-02
-0.72745078E-03  0.13298810E-02  0.38916196E-02
  0.13564958E-01  0.12357605E-01  0.34161986E-02
-0.43838044E-02 -0.67482222E-02 -0.10015052E-01
  0.44679670E-02  0.13366402E-01  0.73693185E-02
  0.51524071E-02 -0.16605975E-02 -0.44627212E-02
-0.29958795E-03  0.62218037E-02 -0.23618870E-02
  0.71742039E-02  0.15630466E-01  0.42786177E-02
  0.19838450E-02 -0.79750656E-02 -0.48563418E-02
  0.24451820E-02  0.33791228E-03  0.24930590E-02
  0.41797079E-02 -0.88423526E-03  0.92171776E-02
  0.11918016E-02  0.14371868E-01  0.45659511E-02
-0.37639249E-02 -0.14082177E-03  0.81471058E-02
  0.57154699E-03 -0.10586235E-01  0.34185183E-02
  0.28511354E-02 -0.79781458E-02 -0.31137551E-02
  0.24027250E-02 -0.67744349E-02 -0.81699068E-03
-0.73852104E-02  0.61799101E-02  0.41098875E-02
-0.75714793E-02 -0.99557802E-02 -0.30492929E-02
-0.18864087E-02  0.30610377E-02  0.30381866E-02
-0.34766584E-02 -0.38074175E-02 -0.57785843E-02
-0.12756230E-02  0.69416278E-03  0.30587611E-02
-0.11847463E-01 -0.11692203E-01 -0.54176434E-02
  0.28953714E-02 -0.86659940E-02 -0.82086841E-02
  0.24918732E-02 -0.15305703E-02 -0.65513077E-02
-0.77339778E-02 -0.56955317E-02 -0.11303201E-01
-0.34080879E-02 -0.34325292E-02  0.58112304E-02
  0.13110671E-01 -0.43318914E-03  0.38486543E-03
-0.62898156E-02  0.11430149E-01 -0.59756721E-02
-0.39402622E-02  0.66327984E-02  0.15908429E-02
-0.33191630E-02  0.28031909E-02 -0.90385480E-02
  0.28640900E-02 -0.17243695E-02  0.99745401E-02
-0.53100011E-02 -0.55634341E-02  0.74109726E-02
-0.36530269E-02 -0.48223984E-02 -0.18759214E-02
-0.53800400E-02 -0.10055552E-01  0.10605434E-01
  0.46525459E-02  0.49095989E-02 -0.24472191E-02
-0.26248465E-02 -0.57247796E-02 -0.43778956E-02
  0.38190352E-02  0.13244704E-02  0.51598894E-02
-0.81347014E-02 -0.38178489E-02 -0.93803140E-03
-0.52972241E-02 -0.32172525E-03 -0.73769550E-02
-0.26291183E-02 -0.35829800E-02  0.55406856E-02
-0.11178102E-01  0.62476865E-02 -0.34919459E-02
  0.45679197E-03  0.19094636E-02  0.61140456E-02
  0.38905862E-02 -0.10276068E-01  0.90891278E-02
-0.48500222E-03 -0.10425723E-01 -0.10953821E-02
  0.42996976E-03 -0.62665692E-02  0.15717621E-02
-0.10773669E-01 -0.55310078E-02  0.39104409E-02
  0.16588919E-02  0.41443341E-02 -0.10321564E-02
-0.40856938E-02  0.33901144E-02 -0.12739215E-02
  0.28947016E-02  0.51177132E-02 -0.50402267E-02
-0.87460503E-03  0.36277503E-02 -0.74371788E-02
  0.38867941E-02  0.57241674E-02 -0.53771887E-02
  0.74482891E-03  0.32308970E-02 -0.78456795E-02
  0.54865277E-02  0.38427273E-02 -0.25629741E-02
  0.44915257E-02 -0.45682384E-03 -0.36862308E-02
  0.21699388E-02  0.45888952E-02  0.52835037E-02
-0.13078398E-03  0.35493506E-02  0.42453327E-02
  0.21245503E-02  0.46482023E-02  0.14758375E-02
-0.17740271E-02  0.46057799E-02  0.10508435E-02
  0.51715387E-02  0.14909727E-02  0.33655709E-02
  0.46378210E-02  0.48442346E-03  0.19064892E-02
  0.42762224E-02  0.35960391E-02  0.64986476E-02
  0.17041008E-02  0.32598346E-02  0.46611362E-02
-0.38568503E-02 -0.20801560E-02 -0.13134254E-02
-0.48871534E-02 -0.31151108E-02 -0.15429041E-02
-0.69037636E-03 -0.29260836E-02 -0.38491508E-02
-0.38500903E-02 -0.30928310E-02 -0.56751928E-02
-0.35621935E-04 -0.34164185E-02 -0.43291075E-02
-0.28329170E-02 -0.41344398E-02 -0.65928152E-02
-0.28068420E-03 -0.32233787E-02 -0.22733435E-02
-0.83491235E-03 -0.47978464E-02 -0.15844370E-02
-0.83952944E-03 -0.13089299E-02  0.69348297E-02
-0.40463985E-02 -0.43147949E-02  0.47422956E-02
-0.27191995E-02 -0.16923342E-03  0.17049667E-02
-0.53388215E-02 -0.51074977E-02  0.10841180E-02
  0.15797587E-02 -0.39122700E-02  0.48759963E-02
-0.20175033E-02 -0.63685141E-02  0.17498249E-02
  0.14051624E-02 -0.25653574E-02  0.86754375E-02
-0.24077183E-02 -0.40172176E-02  0.63125409E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

ra2ghgzh · 发表于 Post on 2017-4-26 09:11:26

jiangning198511 发表于 2017-4-26 09:00
你把最后的结构贴出了看看，估计是周期性边界条件显示的问题

我是想用这种方法做显式溶剂的计算，如果这条路走不通的话就得学Gromacs了。

jiangning198511 · 发表于 Post on 2017-4-26 10:04:40

ra2ghgzh 发表于 2017-4-26 09:11
我是想用这种方法做显式溶剂的计算，如果这条路走不通的话就得学Gromacs了。

结构确实有些键断了，感觉挺奇怪的，是否是模拟时间太短了，以及初始结构有错误？，第一性原理处理水溶剂的计算结果有报道，用VASP的文章也有很多

ra2ghgzh · 发表于 Post on 2017-4-26 10:28:18

jiangning198511 发表于 2017-4-26 10:04
结构确实有些键断了，感觉挺奇怪的，是否是模拟时间太短了，以及初始结构有错误？，第一性原理处理水溶剂 ...

我把输入文件和CONTCAR放到附件中了，麻烦您给看看，谢谢。

32 CASTEP Energy.rar (145.29 KB, 下载次数 Times of downloads: 19)

jiangning198511 · 发表于 Post on 2017-4-26 12:09:18

ra2ghgzh 发表于 2017-4-26 10:28
我把输入文件和CONTCAR放到附件中了，麻烦您给看看，谢谢。

你这个坐标文件(POSCAR）有问题，好像是CONTCAR, 并且POSCAR 里面的键已经断了，你再检查一下

ra2ghgzh · 发表于 Post on 2017-4-26 13:44:34

jiangning198511 发表于 2017-4-26 12:09
你这个坐标文件(POSCAR）有问题，好像是CONTCAR, 并且POSCAR 里面的键已经断了，你再检查一下

嗯，我弄错了POSCAR应该是：
New structure
1.0
      9.7388696671       0.0000000000       0.0000000000
      0.0000000000       9.7388696671       0.0000000000
      0.0000000000       0.0000000000       9.7388696671
H O
64 32
Direct
   0.608640015       0.790790021       0.396479994
   0.477169991       0.883700013       0.396479994
   0.501770020       0.643130004       0.388819993
   0.370290011       0.736060023       0.388819993
   0.618130028       0.807079971       0.229939997
   0.486649990       0.899999976       0.229939997
   0.511250019       0.659430027       0.222289994
   0.379779994       0.752349973       0.222289994
   0.852400005       0.621980011       0.249300003
   0.720910013       0.714900017       0.249300003
   0.745519996       0.474319994       0.241650000
   0.614030004       0.567250013       0.241650000
   0.856999993       0.608969986       0.397249997
   0.725520015       0.701889992       0.397249997
   0.751349986       0.463070005       0.387870014
   0.619859993       0.555989981       0.387870014
   0.594389975       0.758690000       0.729560018
   0.462920010       0.851610005       0.729560018
   0.487520009       0.611029983       0.721910000
   0.356040001       0.703949988       0.721910000
   0.603879988       0.774990022       0.563019991
   0.472400010       0.867900014       0.563019991
   0.497009993       0.627330005       0.555369973
   0.365520000       0.720250010       0.555369973
   0.838140011       0.589879990       0.582379997
   0.706659973       0.682799995       0.582379997
   0.731260002       0.442229986       0.574729979
   0.599789977       0.535139978       0.574729979
   0.842760026       0.576860011       0.730329990
   0.711269975       0.669790030       0.730329990
   0.737100005       0.430960000       0.720950007
   0.605610013       0.523890018       0.720950007
   0.395610005       0.459820002       0.443850011
   0.264129996       0.552739978       0.443850011
   0.288729995       0.312169999       0.436199993
   0.157240003       0.405090004       0.436199993
   0.405090004       0.476110011       0.277319998
   0.273609996       0.569040000       0.277319998
   0.298220009       0.328460008       0.269659996
   0.166730002       0.421380013       0.269659996
   0.639349997       0.291009992       0.296680003
   0.507879972       0.383929998       0.296680003
   0.532469988       0.143360004       0.289029986
   0.400999993       0.236279994       0.289029986
   0.643959999       0.277999997       0.444629997
   0.512480021       0.370920002       0.444629997
   0.538309991       0.132100001       0.435240000
   0.406819999       0.225009993       0.435240000
   0.381359994       0.427720010       0.776929975
   0.249870002       0.520630002       0.776929975
   0.274479985       0.280059993       0.769280016
   0.143000007       0.372990012       0.769280016
   0.390839994       0.444009990       0.610400021
   0.259359986       0.536930025       0.610400021
   0.283960015       0.296359986       0.602750003
   0.152480006       0.389270008       0.602750003
   0.625100017       0.258910000       0.629750013
   0.493629992       0.351830006       0.629750013
   0.518230021       0.111249998       0.622099996
   0.386750013       0.204170004       0.622099996
   0.629710019       0.245900005       0.777710021
   0.498230010       0.338820010       0.777710021
   0.524049997       0.100000001       0.768320024
   0.392580003       0.192919999       0.768320024
   0.510070026       0.790790021       0.396479994
   0.403200001       0.643130004       0.388819993
   0.519559979       0.807079971       0.229939997
   0.412669986       0.659430027       0.222289994
   0.753820002       0.621980011       0.249300003
   0.646939993       0.474319994       0.241650000
   0.758419991       0.608969986       0.397249997
   0.652769983       0.463070005       0.387870014
   0.495819986       0.758690000       0.729560018
   0.388949990       0.611029983       0.721910000
   0.505299985       0.774990022       0.563019991
   0.398429990       0.627330005       0.555369973
   0.739570022       0.589879990       0.582379997
   0.632690012       0.442229986       0.574729979
   0.744180024       0.576860011       0.730329990
   0.638520002       0.430960000       0.720950007
   0.297039986       0.459820002       0.443850011
   0.190149993       0.312169999       0.436199993
   0.306510001       0.476110011       0.277319998
   0.199640006       0.328460008       0.269659996
   0.540780008       0.291009992       0.296680003
   0.433899999       0.143360004       0.289029986
   0.545390010       0.277999997       0.444629997
   0.439729989       0.132100001       0.435240000
   0.282779992       0.427720010       0.776929975
   0.175899997       0.280059993       0.769280016
   0.292270005       0.444009990       0.610400021
   0.185389996       0.296359986       0.602750003
   0.526530027       0.258910000       0.629750013
   0.419660002       0.111249998       0.622099996
   0.531140029       0.245900005       0.777710021
   0.425480008       0.100000001       0.768320024

jiangning198511 · 发表于 Post on 2017-4-26 13:56:44

ra2ghgzh 发表于 2017-4-26 13:44
嗯，我弄错了POSCAR应该是：
New structure
1.0

你这个初始结构很奇怪，你能否用软件随机产生32水的结构，还有，你可以先做个几何结构优化，然后再试试AIMD,

ra2ghgzh · 发表于 Post on 2017-4-26 20:18:04

jiangning198511 发表于 2017-4-26 13:56
你这个初始结构很奇怪，你能否用软件随机产生32水的结构，还有，你可以先做个几何结构优化，然后再试试AI ...

嗯，我刚才用anonymous cell生成了34个水，然后用forcite做了优化，目前为止还没跑散。
多谢二位。

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[VASP] 用VASP模拟32个水分子，结果氢氧键断裂了

评分 Rate

评分 Rate

浏览过的版块