[VASP] 使用VASP的METAGGA泛函晶格优化OUTCAR中的能量为正

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清明雨上

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发表于 Post on 2025-10-25 15:02:29 | 只看该作者 Only view this author 回帖奖励

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本帖最后由清明雨上于 2025-10-25 15:11 编辑

OUTCAR文件太大了，传不上去，下面是其能量部分：
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z       PSCENC =    1732.73647215
Ewald energy TEWEN  = 249134.79816338
-Hartree energ DENC = -310224.72286535
-exchange    EXHF =       0.00000000
-V(xc)+E(xc) XCENC  =    1436.42138239
PAW double counting =    63746.79747844 -59594.21293312
entropy T*S EENTRO =       -0.06016288
eigenvalues EBANDS =    -2443.50796964
atomic energy  EATOM  =    59269.46820645
Solvation  Ediel_sol  =       0.00000000
---------------------------------------------------
free energy TOTEN  =    3057.71777184 eV
energy without entropy =    3057.77793472  energy(sigma->0) =    3057.73782613

请问各位老师，为什么能量是正值呢？