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使用GGAU计算能带结构时,更改U值带隙没有发生变化,加U后与GGA结果相差不大,计算方法试过GGA结构优化,GGAU单点计算,能带计算,还有GGAU结构优化单点及能带计算,两种都用了,与文献值的加U值还是相差很大,与不加U的没有多少区别。。。。求助各位大佬,下图是单点计算的INCAR 文件
PREC = Normal
ISTART = 1
ICHARG = 1
LREAL = Auto
NWRITE = 2
NBLOCK = 1
NPAR = 2
NCORE = 12
# Electronic self-consistent
ENCUT = 500
ALGO = Fast
ISPIN = 2
NELMIN = 2
NELM = 300
EDIFF = 1.0e-04
LWAVE = .T.
LCHARG = .T.
ISMEAR = 0
SIGMA = 0.2
# Ionic relaxation
IBRION = 2
ISIF = 2
NSW = 0
POTIM = 0.2
EDIFFG = -0.02
# GGA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 1 2 2
LDAUU = 4.4 17.3 12.6
LDAUJ = 0.0 0.0 0.0
LMAXMIX = 4
LDAUPRINT = 2
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