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电子自洽,显示在计算,但是不跑。

时间:2022-11-05 16:01:32浏览次数:59  
标签:自洽 energy 电子 LELF LCHARG 计算 LWAVE NSW

question:
结构优化已经完成,进行电子结构自洽,发现算了5个多小时,tail OUTCAR display:
Solvation Ediel_sol = 0.00000000

free energy TOTEN = 7945.72830111 eV

energy without entropy = 7945.73345835 energy(sigma->0) = 7945.73087973


solution:
INCAR如下所示,把LELF这一项注释掉即可。
SYSTEM = sio2

initial parameters for running
PREC = Normal
ISTART = 0
ICHARG = 2
ISPIN = 2

electronic relaxations
ENCUT = 520
LREAL = Auto
ALGO = N
EDIFF = 1E-05
EDIFFG = -0.05

ionic relaxation

NSW = 300

NSW = 0
NELM=100
IBRION = 2
ISIF = 2
POTIM = 0.2

dos related values
ISMEAR = 0
SIGMA = 0.01

exchange correlation treatment
GGA=PE

write flags
LCHARG = .T.
LWAVE = .T.

LELF=.T.

LCHARG = .F.

LWAVE = .F.

LORBIT = 11

NOCRE = 12

标签:自洽,energy,电子,LELF,LCHARG,计算,LWAVE,NSW
From: https://www.cnblogs.com/ztt-14789/p/16860357.html

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