I wonder wheter we can do a geomerry optimization using LDA+U. Are the forces calculated by LDA+U correct? Are any differences with and without U? I have my doubts about relaxing in this way when using vasp. Thanks in advance!
Geometry Optimization with LDA+U?
Moderators: Global Moderator, Moderator
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anin
Geometry Optimization with LDA+U?
Hi all,
I wonder wheter we can do a geomerry optimization using LDA+U. Are the forces calculated by LDA+U correct? Are any differences with and without U? I have my doubts about relaxing in this way when using vasp. Thanks in advance!
I wonder wheter we can do a geomerry optimization using LDA+U. Are the forces calculated by LDA+U correct? Are any differences with and without U? I have my doubts about relaxing in this way when using vasp. Thanks in advance!
Last edited by anin on Wed Apr 02, 2008 1:25 pm, edited 1 time in total.
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support_vasp
- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: Geometry Optimization with LDA+U?
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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