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标题: 结构优化时报错停止 [打印本页]

作者
Author: jxywanone77 时间: 2023-7-5 12:40
标题: 结构优化时报错停止
以下是结构优化的INCAR文件，麻烦各位老师帮忙看看是哪里有问题，十分感谢！
System = 111

ISMEAR = 0
SIGMA = 0.2
ALGO = FAST
ENCUT = 450
EDIFF = 1E-4

LDIPOL = T
IDIPOL = 3

NWRITE = 0
LWAVE = F
LCHARG = F

IBRION = 2
POTIM = 0.1
EDIFFG = -0.01
NSW = 500

NPAR = 12
PREC = Accurate
LORBIT = 11
LREAL= Auto

ISPIN = 2
ISIF = 2
IVDW=12
LSOL = F

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