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