计算化学公社
标题:
求助:尝试复制下文献中110面建立氧空位,但是一直跟文献有出入,可以麻烦看下吗?
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作者Author:
Hmumu
时间:
2023-5-12 15:21
标题:
求助:尝试复制下文献中110面建立氧空位,但是一直跟文献有出入,可以麻烦看下吗?
INCAR:
SYSTEM = name
ENCUT = 450
EDIFF = 1E-5
EDIFFG = -0.05
GGA = PE
PREC = N
LREAL = AUTO
ALGO = Fast
ISTART = 1
ISMEAR = 0
SIGMA = 0.2
IBRION = 2
ISIF = 2
NSW = 500
LWAVE = .F.
LCHARG = .F.
IVDW = 11
POSCAR和CONTCAR和文献中的结果在附件中
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