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谢谢卡老师回复
在 VASP 的 OUTCAR 里找到了
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 108.73463580
- Ewald energy TEWEN = -1328.57829858
- -Hartree energ DENC = -589.60710739
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 165.59120908
- PAW double counting = 5056.68335638 -5064.85866655
- entropy T*S EENTRO = -0.00000069
- eigenvalues EBANDS = -224.26493298
- atomic energy EATOM = 1765.52668646
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -110.77311846 eV
- energy without entropy = -110.77311777 energy(sigma->0) = -110.77311812
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关于 2 的回复里,您说 “希望电子熵趋近或能外推到0,但有希望k的需求不那么高。”
我印象中是 energy(sigma->0) 对应的值,也就是 sigma -> 0,使得 ISMEAR 的展开趋近于 0 是否对应着电子熵外推到 0 呢?
后半句的“有希望 k 的需求不那么高” 是否是笔误,“又希望” ? |
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