CASTEP能量输出文件，那个表示最终的能量啊？

zzm925427892 · 发表于 Post on 2019-6-27 10:23:31

以下，是输出文件
Final energy, E          =  -31688.18469528    eV
Final free energy (E-TS) =  -31688.18469528    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -31688.18469528    eV

Dispersion corrected final energy*, Ecor       =  -31692.24984501    eV
Dispersion corrected final free energy* (Ecor-TS) =  -31692.24984501    eV
NB dispersion corrected est. 0K energy* (Ecor-0.5TS) =  -31692.24984501    eV
应该哪一个更为准确一点呢？

yiranfengbai · 发表于 Post on 2019-6-28 15:22:15

NB est. 0K energy (E-0.5TS) = -31688.18469528 eV 看这个就行了

卡开发发 · 发表于 Post on 2019-6-28 19:46:41

yiranfengbai 发表于 2019-6-28 15:22
NB est. 0K energy (E-0.5TS) = -31688.18469528 eV 看这个就行了

DFT-D的时候看
NB dispersion corrected est. 0K energy* (Ecor-0.5TS) = -31692.24984501 eV

yiranfengbai · 发表于 Post on 2019-6-28 20:06:29

卡开发发发表于 2019-6-28 19:46
DFT-D的时候看
NB dispersion corrected est. 0K energy* (Ecor-0.5TS) = -31692.24984501 eV

明白了，谢谢卡卡老师

zzm925427892 · 发表于 Post on 2019-6-29 07:41:11

yiranfengbai 发表于 2019-6-28 15:22
NB est. 0K energy (E-0.5TS) = -31688.18469528 eV 看这个就行了

好的，谢谢您

zzm925427892 · 发表于 Post on 2019-6-29 07:41:37

卡开发发发表于 2019-6-28 19:46
DFT-D的时候看
NB dispersion corrected est. 0K energy* (Ecor-0.5TS) = -31692.24984501 eV

好的谢谢您

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[CASTEP/Dmol3/MS] CASTEP能量输出文件，那个表示最终的能量啊？

浏览过的版块