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标题: vasp优化Zr3C2赝势的选择求助 [打印本页]

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Author: 渠梦楠 时间: 2021-11-28 21:58
标题: vasp优化Zr3C2赝势的选择求助
各位前辈好，我在用vasp优化Zr3C2材料会出现如下错误： ZBRENT: fatal error: bracketing interval incorrect    please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue
我已经按照要求改变EDIFF，和复制CONTCAR to POSCAR 重新计算，但是依然报同样的错误。当我对Zr的PAW进行改变时，由原来的PAW Zr_sv改变为PAW Zr_sv_GW，优化就不会报错。请问选择PAW Zr_sv_GW是否合理？我的INCAR参数文件如下所示:
SYSTEM = VB2
ISTART = 0
ICHARGE = 2
PREC = Normal
LREAL = Auto
ALGO = Fast

IBRION = 2
ISIF = 2
NSW = 1000
POTIM = 0.2
EDIFFG = -0.02
LMAXMIX = 4

NELM = 200
ENCUT = 500
EDIFF = 1E-5
ISMEAR = 0
SIGMA = 0.1
LCHARG = .F.
LWAVE =  .F.
NELMIN = 4

# DFTD3
IVDW = 12

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