求助！！！做吸附构型优化的时候，已经收敛的好好的了，结果用静态自洽算能量时原本收敛的力又不收敛了……这是为什么？怎么解决啊？
SYSTEM = SiO2-OH-no2
ISTART = 0
ICHARG = 2
PREC=Normal
LREAL = .F.
IBRION = -1
ISIF= 2
NSW = 0
POTIM = 0.3
EDIFFG = -0.01
ENCUT = 400 eV
NELM = 60
EDIFF = 0.1E-04
LCHARG = .T.
LWAVE = .T.
ISMEAR = -5
SIGMA = 0.2
ALGO = Fast
NPAR = 4 返回小木虫查看更多