Dear admin & users,
I wish to use the mBJ functional. Concerning the keywords to use, I wish to know whether, besides METAGGA=MBJ, LAPSH=.TRUE. and IBRION=-1, one should use, on the basis of a previously computed CHGCAR, ICHARG=11 or ICHARG=1. Previous messages on this matter in the forum do not clarify it, or are even contradictory.
I wish to know also if it is recommended to use the WAVECAR file (with ISTART=1) from the same previous calculation.
Many thanks in advance.
On use of mBJ functional in VASp
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jcconesa
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support_vasp
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Re: On use of mBJ functional in 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