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For HSE06 calculation, should I use ISIF=2 instead of 3 ?
Posted: Mon Jun 27, 2011 9:11 pm
by Minki
I've done the normal DFT calc. with PBE. Using the WAVCAR from this step, I want a HSE06 calculation but I'm not sure of the ISIF tag. When I tried ISIF=3 for HSE06, the cell was changed significantly and I don't know that's proper. After all should I fix the cell by ISIF=2 for HSE06?
Re: For HSE06 calculation, should I use ISIF=2 instead of 3 ?
Posted: Wed Sep 11, 2024 2:40 pm
by support_vasp
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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VASP