For HSE06 calculation, should I use ISIF=2 instead of 3 ?
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Minki
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For HSE06 calculation, should I use ISIF=2 instead of 3 ?
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?
Last edited by Minki on Mon Jun 27, 2011 9:11 pm, edited 1 time in total.
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support_vasp
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Re: For HSE06 calculation, should I use ISIF=2 instead of 3 ?
Hi,
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