跑neb时断了,求大神帮忙指点
跑neb时断了,不知道怎么回事,新手一只,求大神指点!万分感谢
INCAR设置如下:
general:
SYSTEM = Ir(100)
ENCUT = 450
ISMEAR = 1 ; SIGMA = 0.2
PREC = MEDIUM
EDIFF = 1e-4
NELMIN=5
ALGO = FAST
# NBANDS=250
# IALGO=48
IMAGES = 8
SPRING= -5
# LCLIMB=.FALSE.
LREAL = .TRUE.
LWAVE = F
LCHARG = F
GGA = PE
# NUPDOWN = 0
spin:
ISPIN = 2
dynamic:
NSW =200
EDIFFG = -0.01
MAGMOM=3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 3.0 1.0
IBRION = 2
# MDALGO=1
# SMASS=-3
# ANDERSEN_PROB=0
POTIM = 0.2
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Vy
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