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paopaotu326金虫 (正式写手)
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[求助]
VASP过渡态计算总是提示 No initial positions read in，求大家帮忙！！！
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大家好： 最近在计算界面上的水吸附过渡态，插点为6，但不论怎么调整poscar，总是提示错误， 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，反复检查都找不到错误，实在没办法了，求助大家，帮帮忙吧，多谢啦！ 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 0.8052311761595803 0.1705983658701840 0.2497786668833086 T T T 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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hakuna
木虫 (知名作家)
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4楼2020-05-21 18:34:30
paopaotu326
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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 |
2楼2020-04-18 11:03:16
paopaotu326
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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. |
3楼2020-04-18 11:04:02