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MMAKEE

新虫 (初入文坛)

[求助] 第一性原理计算VASP结构优化计算Al单质的内聚能,运行过程中出现关于能带的警告已有1人参与

大家好,新手请教一个问题。
vasp中进行结构优化,计算Al单质内聚能的时候,程序在运行过程中会出现一个warning,提示我看了下是说k点有问题。我用前面晶格常数优化的incar文件进行模拟,但是还是会出现warning,请教大家应该怎么办?

以下是warning的内容:Your highest band is occupied at some k-points! Unless you are  performing a calculation for an insulator or semiconductor, without   unoccupied bands, you have included TOO FEW BANDS!! Please increase the parameter NBANDS in file INCAR to ensure that the highest band       is unoccupied at all k-points. It is always recommended to include a few unoccupied bands to accelerate the convergence of  molecular-dynamics runs (even for insulators or semiconductors),         since the presence of unoccupied bands improves wavefunction prediction and helps to suppress 'band-crossings'.
以下是incar的具体参数设置
SYSTEM = Al
ISTART = 0
ICHARG = 2
ISPIN = 2
PREC = N

ALGO=F
NELM=150
EDIFF=1E-4
ENCUT = 520

IBRION=2
NSW=100
ISIF = 3
EDIFFG=-0.1


ISMEAR = 1
SIGMA = 0.2
NCORE = 1
NPAR =4
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rlafite

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NBANDS        = max(NELECT/2+NIONS/2,NELECT*0.6)
2楼2024-06-30 22:12:04
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