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liuyue0909新虫 (初入文坛)
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[求助]
vasp输出的两个free energy不相等
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试着优化了一个转角石墨烯的结构，发现优化结构这一步输出的两个free energy不相等，有人知道这是为什么吗？（我翻了以前其他结构的计算，这两个都是相等的，第一次见到这种，非常困惑，万分感谢！ vasp的版本是5.4.4 ！！！！！！！！！！能量1：！！！！！！！！！！！ Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 75.21297462 Ewald energy TEWEN = 30573.70221930 -Hartree energ DENC = -34181.32896133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 386.68590277 PAW double counting = 11758.32045583 -11777.46636147 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1213.40557942 atomic energy EATOM = 4120.20805723 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.07129246 eV energy without entropy = -258.07129246 energy(sigma->0) = -258.07129246 ！！！！！！！！！！能量2！！！！！！！！！！！！ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -260.50931664 eV energy without entropy= -260.50931664 energy(sigma->0) = -260.50931664 ！！！！！！！！这是我的结构！！！！！！！！！ C 1.00000000000000 6.5072574615000001 0.0000000000000000 0.0000000000000000 -3.2536287308000000 5.6354502706999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.3500003814999992 C 28 Direct 0.1428012710995787 0.7142176151513482 0.4286935513755878 0.0952624308406413 0.4762318254293092 0.4286958998191750 0.3809694465886651 0.9047375911593534 0.4286958998191750 0.0000000000000000 0.0000000000000000 0.4285151448720370 0.2857823548486564 0.4285836419482365 0.4286935513755878 0.5714163880517660 0.8571987139004165 0.4286935513755878 0.2381005922097472 0.1904267518722733 0.4285934340279383 0.5237681455706920 0.6190305534113349 0.4286958998191750 0.4285537783561395 0.1428420050649279 0.4286732231505042 0.7142882717087815 0.5714462216438605 0.4286732231505042 0.6666666870000029 0.3333333429999996 0.4287497734519548 0.9523261596625332 0.7618994227902576 0.4285934340279383 0.8571580689350711 0.2857117572912173 0.4286732231505042 0.8095732031277265 0.0476738583374683 0.4285934340279383 0.0476738363374665 0.8095732631277244 0.5714065659720617 0.2857117572912173 0.8571580099350697 0.5713267768494958 0.1428420050649279 0.4285537483561441 0.5713267768494958 0.3333333129999971 0.6666666269999979 0.5712502265480452 0.0000000000000000 0.0000000000000000 0.5714848551279630 0.1904267518722733 0.2381006072097449 0.5714065659720617 0.5714462816438584 0.7142882717087815 0.5713267768494958 0.7618994227902576 0.9523262196625311 0.5714065659720617 0.4285836419482365 0.2857823258486576 0.5713064486244122 0.6190306134113328 0.5237682045706933 0.5713041001808250 0.4762318254293092 0.0952624158406437 0.5713041001808250 0.8571987139004165 0.5714163280517681 0.5713064486244122 0.7142176741513424 0.1428013010995812 0.5713064486244122 0.9047375911593534 0.3809694465886651 0.5713041001808250 有更多问题欢迎评论区补充 |
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liuyue0909
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grep TOTEN OUTCAR free energy TOTEN = 1077.92269538 eV free energy TOTEN = -94.30933697 eV free energy TOTEN = -269.71048769 eV free energy TOTEN = -275.47013435 eV free energy TOTEN = -275.65821070 eV free energy TOTEN = -262.69714683 eV free energy TOTEN = -258.16172965 eV free energy TOTEN = -258.08190611 eV free energy TOTEN = -258.06943390 eV free energy TOTEN = -258.06012513 eV free energy TOTEN = -258.06054842 eV free energy TOTEN = -258.06297001 eV free energy TOTEN = -258.06763574 eV free energy TOTEN = -258.06921801 eV free energy TOTEN = -258.07099373 eV free energy TOTEN = -258.07114431 eV free energy TOTEN = -258.07126174 eV free energy TOTEN = -258.07127718 eV free energy TOTEN = -258.07128564 eV free energy TOTEN = -258.07128836 eV free energy TOTEN = -258.07129167 eV free energy TOTEN = -258.07129246 eV free energy TOTEN = -260.50931664 eV |
2楼2021-11-16 21:03:55
3楼2021-11-16 21:28:21
liuyue0909
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4楼2021-11-16 21:42:46
liuyue0909
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5楼2021-11-17 14:11:08
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6楼2021-11-19 13:29:48
