My Community

Hello everyone,

I would like to run a geometrical optimization of N-In2O3(80 atoms) using L(S)DA+U method. Could anyone please suggest the U and J values for O, N and In species? I am using LDAUTYPE =2. Should I need to write three different numbers for O, N and In in LDAUL, LDAUU and LDAUJ. Please help me.

Thanks.
Atreyee

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