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标题: VASP计算报错求助？ [打印本页]

作者
Author: 追光者 时间: 2019-9-10 21:03
标题: VASP计算报错求助？
各位师兄师姐，最近跑任务总是出错，不知道啥原因。新手学习，希望指导一下，附INCAR参数，谢谢ISTART = 1 ICHARG = 1
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE.
LVHAR = .FALSE.
LELF = .FALSE.

#### Electronic Relaxation ####
ENCUT = 480
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1E-4
NELMIN = 5
NELM = 300
GGA = PE
LREAL = .FALSE  # material .FALSE surface AUTO
# LDIPOL = .TRUE.
# IDIPOL = 3 # material no ,surface 3
ISYM = 2 # crystal 2, surface 0

#### Geo opt ####
EDIFFG = -0.01
IBRION = 2
POTIM = 0.2
NSW = 300 # maxmium step
ISIF = 2 # stress tensor

#### Mag ####
# ISPIN = 2
# MAGMOM = 5.0 5.0 5.0 5.0 6*0.0

#### DFT + U ####
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1  -1  2 -1
LDAUU =  0.0 0.0 4.5 0.0
LDAUJ =  0.0 0.0 0.0 0.0
LDAUPRINT = 2
LMAXMIX = 4 #d area 4 ,f area 6

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