跑Volmer步骤过渡态时，Rel Energy大于30eV

jiandan

请问在进行volmer步骤过渡态计算时，先关闭了LCLIMB优化路径。跑了48个离子步后，用nebefs.pl观察到Rel Energy大于30 eV为什么？单独将images03的结构拿出来进行结构优化，跑了5个离子步后看能量与IS能量差2 eV左右，并没有30 eV这么夸张。

IS结构：
FS结构
images3结构：
INCAR如下：
ISTART = 0
ICHARG = 2

LWAVE = .FALSE.
LCHARG = .FALSE.

GGA = PE
ENCUT = 450  
NELM = 80   
ALGO = Fast
PREC = Normal
EDIFF = 1E-4

ISMEAR = 0
SIGMA = 0.05

LREAL = Auto

ICHAIN = 0
LCLIMB = .FALSE.
IMAGES = 4
IBRION = 3
POTIM = 0
IOPT = 3
SPRING = -5

NSW = 300
EDIFFG = -0.05
ISIF = 2

ISPIN = 2
MAGMOM = 84*0.6 20*0 2*0

IVDW = 0
ISYM = 0
LASPH = .TRUE.
NELMDL = -5

KPAR = 1
NCORE = 2