VASP计算光学性质

2021年3月6日 26点热度 0条评论 来源: Code Wang

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VASP计算光学性质的INCAR是根据HSE06计算的自洽INCAR来改的

SCF INCAR:

SYSTEM = System
ISTART = 1
ICHARG = 1
PREC = Normal
LREAL = .F.
IBRION = -1
ISIF = 3
NSW = 0
#POTIM = 0.5
EDIFFG = -0.05
ENCUT = 500 eV
ISPIN = 1
NELM = 200
EDIFF = 0.1E-04
LCHARG = .T.
LWAVE = .T.
ISMEAR = 0
SIGMA = 0.2
ALGO = Damped
LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME = 0.4
LMAXFOCK = 4

Optical INCAR:

SYSTEM = System
ISTART = 1
ICHARG = 11
PREC = Normal
LREAL = .F.
IBRION = -1
ISIF = 3
NSW = 0
#POTIM = 0.5
EDIFFG = -0.05
ENCUT = 500 eV
ISPIN = 1
NELM = 200
EDIFF = 0.1E-04
LCHARG = .T.
LWAVE = .T.
ISMEAR = 0
SIGMA = 0.2
ALGO = Damped
LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME = 0.4
LMAXFOCK = 4
LOPTICS = .T.   # new
NPAR = 1   # new
NBANDS = 192   # new

注意,NBANDS的设置和SCF中的OUTCAR有关

使用grep NBANDS OUTCAR查询NBANDS的数量,在Optical INCAR中,NBANDS设置为其2倍

    原文作者:Code Wang
    原文地址: https://blog.csdn.net/wzl1997/article/details/114222140
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