【做计算 找华算】理论计算助攻顶刊，50000+成功案例，全职海归技术团队、正版商业软件版权！
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
本文转载自Code Wang的博客，转载目的在于知识分享,如有侵权问题，请联系我们删除。文章链接：
https://blog.csdn.net/wzl1997/article/details/114222140?spm=1001.2014.3001.5502
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