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[求助]
ELFCAR坐标混乱，与原子结构不匹配 已有1人参与
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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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送鲜花一朵 
3楼2013-01-20 12:28:52
【答案】应助回帖
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fzx2008: 金币+2, 谢谢交流！ 2013-01-19 20:05:40
fzx2008: 金币+2, 谢谢交流！ 2013-01-19 20:05:40
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ELF反映的电子的局域化程度 可以用于判断成键的情况 没有原子的地方，也有可能形成多中心键 不知道你这两种原子都是什么，以及其他层面都怎么样，不好进一步分析了 |
» 本帖已获得的红花（最新10朵）
2楼2013-01-19 19:57:06
4楼2013-01-20 16:53:41
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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 |
5楼2013-01-21 08:59:30
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