delta-SCF
目录
前言
VASP中delta-SCF激发态的计算方法。
INCAR设置
if
nelect=8
nbands=8
nkpts=1
say we want to occupy the first 3 bands, leaving the following 2 half occupied and the remaining empty
for non spin polarization
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for spin polarization
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if NKPTS = 3
In the case where there is more than one irreducible kpoint
no spin
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repeats the definition of occupation you want for each k-point
spin
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