dimer过渡态突然不收敛

xmuqyj

我在用dimer跑过渡态的时候，经常出现看着马上要收敛了，结构是预期的，突然原子跑飞了，力和角度突然变大。我用这个INCAR也成功过很多过渡态，参数似乎也没问题，不知道为什么会这样，请各位老师指教

ISMEAR = 0
SIGMA = 0.05
ALGO = FAST
ENCUT = 450
EDIFF = 1E-7
PREC = accurate



LDIPOL = .TRUE.
IDIPOL = 3

NWRITE = 0
#LWAVE = .FALSE.
LCHARG = .FALSE.
EDIFFG = -0.03
NCORE = 8

IBRION = 3
POTIM = 0
ICHAIN = 2
DdR=0.005
DRotMax=4
DFNMin=0.01
DFNMax=1.0
NSW = 400         # 粗算中50-100均可
IOPT = 7
NELM = 60
IVDW = 12