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GGA+U in VASP

Posted: Wed Sep 10, 2008 7:50 pm
by xwsha
Hi,

I tried to use GGA+U to examine the influences of U on band structures. I used u and v values according to Solovyev et al. PRB 50, 19861(1994).

LDAU = .TRUE.
LDAUL = 2 -1
LDAUU = 3.0 0
LDAUJ = 0.6 0

Surprising, the density of states getting from the system with and without U look pretty similiar, so is the band gap. This is pretty weired. The calculated total energy is significantly different, however.

I wonder if anybody have the same experience. Thanks for your help.

Re: GGA+U in VASP

Posted: Wed Sep 11, 2024 1:47 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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