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number of occupied bands

Posted: Fri Nov 11, 2011 1:00 pm
by nkxirainbow
Dear developers:
In the vasp manual, it is written in HF calculation:
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
NBANDS = number of occupied bands

If there are 100 electrons in unit cell of a paramagnetic insulator, is it written with "NBANDS = number of occupied bands" or "NBANDS = 50" in INCAR?

If the material is ferromagnetic, is "NBANDS" 50 or 100?

Thanks in advance :P


<span class='smallblacktext'>[ Edited ]</span>

Re: number of occupied bands

Posted: Thu Sep 12, 2024 7:30 am
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.

Best wishes,

VASP