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pelargonium

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虫号: 1165419
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专业: 新型信息器件

[求助] ELFCAR坐标混乱，与原子结构不匹配已有1人参与

VASP做结构优化是加了LELF=TRUE，得到ELFCAR用VESTA处理时，发现ELFCAR导出的数据和原子结构不匹配，在有的有原子的地方显示是空位，有的是空位的地方显示有原子，但是CHGCAR导出数据和原子结构是符合的。
截了几个面，发现ELFCAR的010面试CHGCAR的001面，ELF的001面是CHGCAR的100面，ELF的100面是CHGCAR错开的010面，试了几次都这样，不清楚是怎么回事。
010面，d=0.5a，图给大家看一下对比，蓝底的是ELF，绿底是CHG，还有一张是原子结构。
拜托大家告诉我这是怎么回事吧！！！！！！万分感谢。

CHGCAR.jpg

ELFCAR.jpg

STRUCTURE.jpg

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关于ELFCAR的处理已经有0人回复

1楼 2013-01-16 12:59:06

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

pelargonium

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应助: 0 (幼儿园)
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虫号: 1165419
注册: 2010-12-08
专业: 新型信息器件

引用回帖:

4楼: Originally posted by fzuvivi at 2013-01-20 16:53:41
我觉得你的结构有点怪异。原子间的间隙巨大啊～
ELF最好是用弛豫后的scf得到。不知道用弛豫得到的会不会一样。
建议贴出你的INCAR和POSCAR

INCAR

SYSTEM =GSTGO

Start parameter for this run:
ISTART = 0
ICHARG = 2
NWRITE = 2
ISPIN = 1

Electronic Relaxation
ENCUT = 320
IALGO = 38
NELM = 60
EDIFF = 1E-05
LREAL = .TRUE.
NELMIN = 8

Ionic Relaxation
EDIFFG = -0.01 Stopping-Criterion for IOM (HF-FORCE)
NSW = 200
IBRION = 2
ISIF = 3
POTIM = 3

DOS related values:
ISMEAR = 0
SIGMA = 0.1

Write flags
LWAVE = .FALSE.
LCHARG = .TRUE.
LELF = .TRUE.

LPLANE = .TRUE.
NPAR = 16
LSCALU = .FALSE.
NSIM = 4

POSCAR

GST-225-cell
1.00000000000000
12.2260291973393400 0.1071386669248578 0.1068990913524132
   0.1062901342114842 12.2971433711523677 0.1266777097852780
   0.1071629105308827 0.1285186331593658 12.4085723481011669
Ge Sb Te
  13  13  32
Direct
  0.2519444564005303  0.2457650359981172  0.2589318176278494
  0.9927053793093025  0.9851977837201132  0.2377197587234996
  0.9847656567988778  0.2441427315650469  0.9859656537539453
  0.7532801304209262  0.2405193933916095  0.2365323037081040
  0.2402338531882204  0.7317140768334295  0.2500469243345699
  0.7585458972719255  0.5026892086543936  0.0140526432258342
  0.7488639557907306  0.7300586050060833  0.2435272347899303
  0.5124517623788239  0.4901326923991314  0.2343940508892826
  0.2464789415580683  0.9966328293509528  0.5020853638061832
  0.9896531867357761  0.9896993819502333  0.7313560950104891
  0.7578957624066532  0.2403120816158282  0.7362630466060839
  0.2467912369537892  0.7402204498240136  0.7331464874811989
  0.4853241725839526  0.7437039613269170  0.4976385054579157
  0.2446537617615977  0.0101704672063675  0.9990239284972979
  0.4954447844712491  0.9886963908846171  0.2457399807276524
  0.4779860929624358  0.2437909840228637  0.9906872509279020
  0.0222978516260149  0.4940013608414566  0.2419840098388959
  0.9901153404764922  0.7410570523987483  0.0016173329053297
  0.4879393101776366  0.7393977408814439  0.9982058770527577
  0.9876706905788493  0.2637763644961745  0.4968714751714727
  0.7549128404365534  0.9950845213535415  0.5020269979281050
  0.4806749429222791  0.0012382276111660  0.7467919525564011
  0.4783393303541885  0.2588258627011283  0.4918010438989920
  0.9989970643581659  0.4851712292950179  0.7271421997035031
  0.7527816405010023  0.7368405125863526  0.7325543658277024
  0.4817467914679128  0.4955063641435581  0.7263492414510502
  0.9995052005851364  0.0105595111571409  0.0075771143015635
  0.0111381844645109  0.2526350184622870  0.2537269248999988
  0.2529633263429800  0.0086620331218877  0.2630359439461608
  0.2449699822131942  0.2583896810417008  0.0129869751112543
  0.5100361831251892  0.0036238242955188  0.9972282484001543
  0.5093765691924282  0.2561539933374071  0.2459015795385913
  0.7611950653331003  0.0074763795033628  0.2523437702375352
  0.7585466502820453  0.2605063310871414  0.0091509414561707
  0.0080808804359646  0.5004152073476789  0.0059334469243291
  0.0002474538275418  0.7568838571405621  0.2578349987132699
  0.2604060566781884  0.5062093367456050  0.2628974700532522
  0.2500801542345424  0.7565511235223725  0.0155052129586275
  0.5129979956374742  0.5018297484045962  0.0087276696241538
  0.5012379857196617  0.7502477556259579  0.2614003317637340
  0.7484634736392360  0.5027604652114496  0.2542926995097022
  0.7502333873297276  0.7559447522281058  0.0141444212019392
  0.0068069837567921  0.9999011504486340  0.5056746910041416
  0.0092744233091103  0.2456527385910226  0.7554944601660344
  0.2472848544007048  0.0162934618380240  0.7543049508788309
  0.2495370184462199  0.2509602457234247  0.4984650384033009
  0.4981482922097248  0.0010717880027854  0.4990170422813112
  0.5094273359802668  0.2501536854750596  0.7447353012090167
  0.7598255044207077  0.0050704018401942  0.7540840647062297
  0.7509258963240159  0.2561924300758582  0.5081148019252496
  0.9784486739513182  0.5053378403855117  0.5002774584947939
  0.0062984808006569  0.7561554278386354  0.7548978855564014
  0.2510887217941662  0.5147773422790127  0.7652279773662356
  0.2564402820479537  0.7617933353737597  0.5063840621064575
  0.5193177584487135  0.5103125109590432  0.4992852729611504
  0.4954255066751551  0.7531821694545787  0.7496872726425334
  0.7540879316347565  0.4976036947879685  0.7672703110791221
  0.7556889528668411  0.7523474486354006  0.5019361186768055

这个是经过优化的晶体结构GeSbTe，有的地方间隙巨大的应该是空位