My Community

Hello,
Could somenone tell me in some detail how can I calculate U and J parameters in the LDA+U method from DFT calculations in VASP for UO2. I found in one of the posts that they had used a value of 4.5 for U and .91 for J. Can I calculate U from J ?
Please suggest.
Thank You,
Pankaj

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