Hi all,
In a common GW calculation, are there any parameters of flags that specify the index of bands on which the quasi-particle corrections are evaluated?
I tried a small unit cell which has 18 electrons, and found in the OUTCAR that the QP corrections were evaluated for 1st - 18th band.
However, if the unit cell gets larger, the more electrons it will contain. For a unit cell that has electrons on the magnitude of 100s, the calculation will become much too expensive.
And in most cases, only the bands near VBM & CBM are of interest.
So, how to specify the index of the bands when calculating GW? e.g. If I only concern the 6 highest valence and 4 lowest conduction bands, how to specify them in INCAR?
Many thanks in advance.
Are there any parameters that specify the index of bands on which to evaluate QP corrections?
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yunhailiseu
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Are there any parameters that specify the index of bands on which to evaluate QP corrections?
Last edited by yunhailiseu on Mon Mar 11, 2013 1:45 pm, edited 1 time in total.
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support_vasp
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Re: Are there any parameters that specify the index of bands on which to evaluate QP corrections?
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