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liuyue0909新蟲 (初入文壇)
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[求助]
vasp輸出的兩個free energy不相等
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試著優(yōu)化了一個轉角石墨烯的結構，發(fā)現(xiàn)優(yōu)化結構這一步輸出的兩個free energy不相等，有人知道這是為什么嗎？（我翻了以前其他結構的計算，這兩個都是相等的，第一次見到這種，非常困惑，萬分感謝！ 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 �。。。。。。�！這是我的結構！�。。。。。。。� 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 有更多問題歡迎評論區(qū)補充 |
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liuyue0909
新蟲 (初入文壇)
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4樓2021-11-16 21:42:46
liuyue0909
新蟲 (初入文壇)
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- 專業(yè): 凝聚態(tài)物性 II ：電子結構
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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樓2021-11-16 21:03:55
3樓2021-11-16 21:28:21
notany
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6樓2021-11-19 13:29:48
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