paopaotu326

金蟲 (正式寫手)

應助: 1 (幼兒園)
金幣: 1023
散金: 5
紅花: 5
帖子: 675
在線: 178.6小時
蟲號: 951482
注冊: 2010-02-02
專業(yè): 金屬材料

[求助] VASP過渡態(tài)計算總是提示 No initial positions read in，求大家?guī)兔Γ。。?

大家好：
   最近在計算界面上的水吸附過渡態(tài)，插點為6，但不論怎么調(diào)整poscar，總是提示錯誤，
lda part: xc-table for pade appr. of perdew
poscar found type information on poscar  ni mo n  o  h
00/poscar found :  5 types and    102 ions
poscar found type information on poscar  ni mo n  o  h
07/poscar found :  5 types and    102 ions
  no initial positions read in
vasp版本是5.4的，反復檢查都找不到錯誤，實在沒辦法了，求助大家，幫幫忙吧，多謝啦！

00文件中的POSCAR
CIF file
1.00000000000000
   12.4453001021999992 0.0000000000000000 0.0000000000000000
   -7.4671502112999999  12.9334835538000004 0.0000000000000000
   0.0000000000000000 0.0000000000000000  16.0645999908000014
Ni Mo N O H
90    6    3    1    2
Selective dynamics
Direct
  0.0045250289967598  0.0046873240724778  0.2501207065342967 T T T
  0.1353993874137842  0.0586936687313795  0.1255218222984666 T T T
  0.0666700009999985  0.1111100019999967  0.0000000000000000 F F F
  0.2033597267794676  0.0038614401614510  0.2498800529210854 T T T
  0.3341397166177700  0.0565305125185702  0.1251423784321801 T T T
  0.2666699890000004  0.1111100019999967  0.0000000000000000 F F F
  0.4031508990693666  0.0035112411641336  0.2495179470295099 T T T
  0.5348812541628263  0.0562491440192190  0.1248832959815331 T T T
  0.4666700069999976  0.1111100019999967  0.0000000000000000 F F F
  0.6048338816654564  0.0040131461807036  0.2499686366347191 T T T
  0.7355346041770190  0.0576109501177555  0.1249081298790529 T T T
  0.6666700239999983  0.1111100019999967  0.0000000000000000 F F F
  0.8050441053385811  0.0047760787495363  0.2499399158269071 T T T
  0.9365256818280656  0.0589231302286350  0.1252512173130498 T T T
  0.8666700120000002  0.1111100019999967  0.0000000000000000 F F F
  0.0053597723129073  0.1712018790548981  0.2510795128408532 T T T
  0.1377639548185243  0.2260607774670262  0.1268092840532802 T T T
  0.0666700009999985  0.2777799959999996  0.0000000000000000 F F F
  0.2046323933576772  0.1710179460040138  0.2527759122797946 T T T
  0.3347595310506293  0.2229838861196711  0.1249696150459130 T T T
  0.2666699890000004  0.2777799959999996  0.0000000000000000 F F F
  0.4046473119835312  0.1690490046608915  0.2518357733071781 T T T
  0.5329854846653888  0.2201818402274540  0.1225399379805836 T T T
  0.4666700069999976  0.2777799959999996  0.0000000000000000 F F F
  0.6044573400664532  0.1677343031127307  0.2505576200671484 T T T
  0.7351683722733853  0.2249220446813425  0.1255177028438368 T T T
  0.6666700239999983  0.2777799959999996  0.0000000000000000 F F F
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  0.9361595712836746  0.2243703606014904  0.1250972793183465 T T T
  0.8666700120000002  0.2777799959999996  0.0000000000000000 F F F
  0.0050548931403682  0.3367901682046295  0.2507069284368129 T T T
  0.1372701787042629  0.3911221472615480  0.1262793056648874 T T T
  0.0666700009999985  0.4444400069999972  0.0000000000000000 F F F
  0.2053607037959964  0.3371177280190807  0.2592082368767095 T T T
  0.3362732809576201  0.3932833476370945  0.1268945153379306 T T T
  0.2666699890000004  0.4444400069999972  0.0000000000000000 F F F
  0.4042771738630506  0.3336837473267735  0.2463489642534640 T T T
  0.5352402430412866  0.3882260773989756  0.1197111664804069 T T T
  0.4666700069999976  0.4444400069999972  0.0000000000000000 F F F
  0.6065950071377344  0.3288935527303423  0.2419806504011035 T T T
  0.7398399944099907  0.3946479378081875  0.1255189996659141 T T T
  0.6666700239999983  0.4444400069999972  0.0000000000000000 F F F
  0.8061015435059744  0.3375612539851360  0.2503445684153007 T T T
  0.9366648867632890  0.3907411870716615  0.1251826392809434 T T T
  0.8666700120000002  0.4444400069999972  0.0000000000000000 F F F
  0.0008704732213047  0.5029250522664910  0.2512174975338581 T T T
  0.1343372792086228  0.5566352103199321  0.1248731118615680 T T T
  0.0666700009999985  0.6111099720000013  0.0000000000000000 F F F
  0.2008244380734610  0.5026423482907632  0.2500115963379486 T T T
  0.3367211423854926  0.5590443408264676  0.1288435882116303 T T T
  0.2666699890000004  0.6111099720000013  0.0000000000000000 F F F
  0.4065429162810830  0.5092682282668903  0.2605308089140408 T T T
  0.5341476796976536  0.5583986527143736  0.1236695440700473 T T T
  0.4666700069999976  0.6111099720000013  0.0000000000000000 F F F
  0.6015686242803682  0.4980417415398080  0.2398968113388520 T T T
  0.7384049052839714  0.5583502432360419  0.1249568567046779 T T T
  0.6666700239999983  0.6111099720000013  0.0000000000000000 F F F
  0.8009826994340159  0.5035965607048070  0.2824715682949304 T T T
  0.9330946181407428  0.5569688390004117  0.1297082337206703 T T T
  0.8666700120000002  0.6111099720000013  0.0000000000000000 F F F
  0.0000957952315659  0.6701256296988163  0.2509921760735452 T T T
  0.1329069362972746  0.7233860101968901  0.1246698556617929 T T T
  0.0666700009999985  0.7777799959999996  0.0000000000000000 F F F
  0.1989867050124730  0.6699732751840202  0.2482283293412024 T T T
  0.3342956877697034  0.7236534070711826  0.1253346603363497 T T T
  0.2666699890000004  0.7777799959999996  0.0000000000000000 F F F
  0.4019379060489143  0.6761458110442362  0.2557696948956263 T T T
  0.5335530906015649  0.7245835523290438  0.1254165726335401 T T T
  0.4666700069999976  0.7777799959999996  0.0000000000000000 F F F
  0.6079697055330726  0.6750652240345403  0.2489138304701299 T T T
  0.7354328542624202  0.7242016061695651  0.1248388341549429 T T T
  0.6666700239999983  0.7777799959999996  0.0000000000000000 F F F
  0.8015547345516012  0.6710926633545071  0.2530810192491657 T T T
  0.9350662630891832  0.7246371265583846  0.1251720445391200 T T T
  0.8666700120000002  0.7777799959999996  0.0000000000000000 F F F
  0.0023442146893657  0.8369050365436337  0.2501360646852149 T T T
  0.1339593725604260  0.8911957334024905  0.1248865373452190 T T T
  0.0666700009999985  0.9444400069999972  0.0000000000000000 F F F
  0.2018835497462064  0.8370978398769751  0.2492584721960824 T T T
  0.3332424233220550  0.8901503022825565  0.1237487671366253 T T T
  0.2666699890000004  0.9444400069999972  0.0000000000000000 F F F
  0.4031350685579440  0.8405254811473029  0.2471980275157080 T T T
  0.5350652003388419  0.8908998371921300  0.1240351649771227 T T T
  0.4666700069999976  0.9444400069999972  0.0000000000000000 F F F
  0.6063589253440398  0.8402875377365717  0.2476848357940398 T T T
  0.7362980229647107  0.8910822397442644  0.1244415324455730 T T T
  0.6666700239999983  0.9444400069999972  0.0000000000000000 F F F
  0.8050972526495954  0.8391042703871250  0.2515017298014399 T T T
  0.9352743374803438  0.8915841360636776  0.1252464590388342 T T T
  0.8666700120000002  0.9444400069999972  0.0000000000000000 F F F
  0.4644356813140575  0.3839242312997015  0.5354235306300481 T T T
  0.6467997539027195  0.5838744331395773  0.3736322910214511 T T T
  0.4575019287948763  0.5207713174775392  0.5047088328371174 T T T
  0.3480031067253009  0.3762903983816841  0.3827122886700707 T T T
  0.5609554300654409  0.3768294834894164  0.3687297257677713 T T T
  0.6808712238687775  0.5184702805845092  0.4998410925589383 T T T
  0.4637726467781889  0.5297027930384601  0.3760109255188055 T T T
  0.7377481079681729  0.4968082846715873  0.3916093361551205 T T T
  0.4092193597172766  0.2906338850258194  0.4351323878620477 T T T
  0.4076788062149959  0.6883615159257772  0.3857586698678475 T T T
  0.4790513946257207  0.7581012922634898  0.3934004083474605 T T T
  0.4410604954815653  0.6395879956920254  0.3890189290867880 T T T

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1樓 2020-04-18 11:01:38

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paopaotu326

金蟲 (正式寫手)

應助: 1 (幼兒園)
金幣: 1023
散金: 5
紅花: 5
帖子: 675
在線: 178.6小時
蟲號: 951482
注冊: 2010-02-02
專業(yè): 金屬材料

INCAR
SYSTEM=general parameters about neb
ISTART=0
ICHARG=2
PREC=Normal
ENCUT=450
ISIF=2
NSW=300
NELM=80
NELMIN=4
NELMDL=-12

EDIFF=1E-4
EDIFFG=-0.2

GGA=PE

ISMEAR=0
SIGMA=0.05

! * making the calculations fasters
ALGO=Fast
NPAR=4

#FOR NEB
IBRION=3
POTIM=0
IOPT=3
ICHAIN=0
LCLIMB=.TRUE.
SPRING=-5
IMAGES=6
LTANGENTOLD=.F.
LDNEB=.F.
LNEBCELL=.F.

贊一下

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3樓2020-04-18 11:04:02

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查看全部 4 個回答

paopaotu326

金蟲 (正式寫手)

應助: 1 (幼兒園)
金幣: 1023
散金: 5
紅花: 5
帖子: 675
在線: 178.6小時
蟲號: 951482
注冊: 2010-02-02
專業(yè): 金屬材料

03文件中的POSCAR
CIF file
1.00000000000000
  12.4453001021999992 0.0000000000000000 0.0000000000000000
  -7.4671502112999999  12.9334835538000004 0.0000000000000000
0.0000000000000000 0.0000000000000000  16.0645999908000014
  Ni Mo N O H
  90  6  3  1  2
Selective dynamics
Direct
  0.0045366938482019  0.0046617710016079  0.2501830202059170 T T T
  0.1352837662845370  0.0587025000452783  0.1255964706966710 T T T
  0.0666700009999985  0.1111100019999970  0.0000000000000000 F F F
  0.2030014398800120  0.0035737246290282  0.2499810777739100 T T T
  0.3338031545065760  0.0562914493207245  0.1252691837962350 T T T
  0.2666699890000000  0.1111100019999970  0.0000000000000000 F F F
  0.4027841277805630  0.0031730846665141  0.2495108850744150 T T T
  0.5346921629911781  0.0560031069671325  0.1248998468071600 T T T
  0.4666700069999980  0.1111100019999970  0.0000000000000000 F F F
  0.6046707473181240  0.0037172207326748  0.2499731658346890 T T T
  0.7354012813736190  0.0575381799109138  0.1249237551328690 T T T
  0.6666700239999980  0.1111100019999970  0.0000000000000000 F F F
  0.8050425620122400  0.0047038788679004  0.2499769882940300 T T T
  0.9364122904509879  0.0588729536241530  0.1252654838169750 T T T
  0.8666700120000000  0.1111100019999970  0.0000000000000000 F F F
  0.0055277732576258  0.1711850558728830  0.2511772553115680 T T T
  0.1378065201103810  0.2260786438711900  0.1271018304010030 T T T
  0.0666700009999985  0.2777799960000000  0.0000000000000000 F F F
  0.2047804749003320  0.1708487813531080  0.2531925353627070 T T T
  0.3344278864910920  0.2225748656029720  0.1249874426354080 T T T
  0.2666699890000000  0.2777799960000000  0.0000000000000000 F F F
  0.4047677444600240  0.1687202180012120  0.2523510552755470 T T T
  0.5326397518900310  0.2196261100382910  0.1225718604151780 T T T
  0.4666700069999980  0.2777799960000000  0.0000000000000000 F F F
  0.6043965022893120  0.1670020920837910  0.2508596905477350 T T T
  0.7349958223869421  0.2247455877492040  0.1256466819984250 T T T
  0.6666700239999980  0.2777799960000000  0.0000000000000000 F F F
  0.8052861023160460  0.1703445632208660  0.2498985935239160 T T T
  0.9360439613302129  0.2241621331784100  0.1251177650870550 T T T
  0.8666700120000000  0.2777799960000000  0.0000000000000000 F F F
  0.0051692687244014  0.3365286376187480  0.2507219638557390 T T T
  0.1372209472573120  0.3907641063302450  0.1263221417095930 T T T
  0.0666700009999985  0.4444400069999970  0.0000000000000000 F F F
  0.2066557121812380  0.3373908515898170  0.2597576135714800 T T T
  0.3363439857491670  0.3933043725934840  0.1272429400356430 T T T
  0.2666699890000000  0.4444400069999970  0.0000000000000000 F F F
  0.4048549250881310  0.3333516032285220  0.2459452093399080 T T T
  0.5347118276008800  0.3873243361492630  0.1190268986284910 T T T
  0.4666700069999980  0.4444400069999970  0.0000000000000000 F F F
  0.6070752409568670  0.3278915992644610  0.2414800851235550 T T T
  0.7400046119293719  0.3946007606114890  0.1254922931100570 T T T
  0.6666700239999980  0.4444400069999970  0.0000000000000000 F F F
  0.8062537897146380  0.3372173997155770  0.2506256140772860 T T T
  0.9366066591841150  0.3904937743344950  0.1252469296378750 T T T
  0.8666700120000000  0.4444400069999970  0.0000000000000000 F F F
  0.0000580254668563  0.5025033749596590  0.2513797495363050 T T T
  0.1342012357918780  0.5562773821311781  0.1248350212364500 T T T
  0.0666700009999985  0.6111099720000009  0.0000000000000000 F F F
  0.2005732063600760  0.5022950157782090  0.2497894927432750 T T T
  0.3368464719459820  0.5587513121938770  0.1293138953752760 T T T
  0.2666699890000000  0.6111099720000009  0.0000000000000000 F F F
  0.4072751825087480  0.5099315196215740  0.2631531679860120 T T T
  0.5340160783370610  0.5582214737261780  0.1239937327491920 T T T
  0.4666700069999980  0.6111099720000009  0.0000000000000000 F F F
  0.6032164425361660  0.4964714342429420  0.2378979398520040 T T T
  0.7390066707266100  0.5586769245601890  0.1241371141441690 T T T
  0.6666700239999980  0.6111099720000009  0.0000000000000000 F F F
  0.7989254709384500  0.5028609965049000  0.2832824986383500 T T T
  0.9331281866817140  0.5567726236748241  0.1296528109141450 T T T
  0.8666700120000000  0.6111099720000009  0.0000000000000000 F F F
  0.9989601830119880  0.6693035327997590  0.2511285495655860 T T T
  0.1326042035287570  0.7231755616550331  0.1246604628831420 T T T
  0.0666700009999985  0.7777799960000000  0.0000000000000000 F F F
  0.1982814151924760  0.6694842415163790  0.2480652762594250 T T T
  0.3340702906140650  0.7233031263725070  0.1253745506561970 T T T
  0.2666699890000000  0.7777799960000000  0.0000000000000000 F F F
  0.4018752682934730  0.6762199788170450  0.2564316537539500 T T T
  0.5333796980799550  0.7244115081115370  0.1257359041945850 T T T
  0.4666700069999980  0.7777799960000000  0.0000000000000000 F F F
  0.6079528788678910  0.6755397131462000  0.2493240725532930 T T T
  0.7354499620532100  0.7241269516396680  0.1249269515937930 T T T
  0.6666700239999980  0.7777799960000000  0.0000000000000000 F F F
  0.8002048422639230  0.6704192001493680  0.2536953614423890 T T T
  0.9348611581492390  0.7246140179438640  0.1254577711527320 T T T
  0.8666700120000000  0.7777799960000000  0.0000000000000000 F F F
  0.0017406178531090  0.8364473594109400  0.2501505247478870 T T T
  0.1337362621132740  0.8911409823654420  0.1249164993061100 T T T
  0.0666700009999985  0.9444400069999970  0.0000000000000000 F F F
  0.2012140303642550  0.8366394450650960  0.2491884436930010 T T T
  0.3329376781506000  0.8899133029001330  0.1237163637121700 T T T
  0.2666699890000000  0.9444400069999970  0.0000000000000000 F F F
  0.4027645945694970  0.8403212218461390  0.2470515459041420 T T T
  0.5348857927416470  0.8906943464824760  0.1240159697904770 T T T
  0.4666700069999980  0.9444400069999970  0.0000000000000000 F F F
  0.6061009414253320  0.8402321038683240  0.2479297288002230 T T T
  0.7360401788959480  0.8909609437812730  0.1244806865748560 T T T
  0.6666700239999980  0.9444400069999970  0.0000000000000000 F F F
  0.8050820670996900  0.8391622852241341  0.2512312940389310 T T T
  0.9352186981007340  0.8916287636533869  0.1251931903061560 T T T
  0.8666700120000000  0.9444400069999970  0.0000000000000000 F F F
  0.4602451970500210  0.3715574987668120  0.5366705862434670 T T T
  0.6314088329501431  0.5762316105496480  0.3697129856764790 T T T
  0.4733666500470760  0.5214519326449860  0.5097451133728730 T T T
  0.3518383658631590  0.3755595903632950  0.3822422999624710 T T T
  0.5573649298492780  0.3715228567990890  0.3686531801061860 T T T
  0.6757948986833570  0.5162752111665870  0.5029057184222691 T T T
  0.4500529718400230  0.5279869626253700  0.3835144788556020 T T T
  0.7283746392482020  0.4970159468015540  0.3897901885889680 T T T
  0.4057327787872180  0.2839375034595970  0.4371762652387260 T T T
  0.3968924602576820  0.6865671174544230  0.3843509019895990 T T T
  0.4751471077600800  0.7567381995363220  0.3959302835252390 T T T
  0.4267604830520640  0.6326099270408820  0.3930178099448800 T T T

贊一下

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2樓2020-04-18 11:03:16

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hakuna

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這種問題一般都是POSCAR格式有問題，在linux下，用vi打開POSCAR，看看是否有亂碼符號

贊一下

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4樓2020-05-21 18:34:30

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