Search found 2 matches

by jstimac
Wed Nov 15, 2023 9:46 pm
Forum: VTSTTools
Topic: Prefactor convergence
Replies: 3
Views: 60759

Re: Prefactor convergence

Thank you for the timely and thorough reply.

Regarding +U for O, it seems to be a controversial but there is some work suggesting it gives a better description in CeO2 (e.g. José J. Plata, Antonio M. Márquez, Javier Fdez. Sanz; Communication: Improving the density functional theory+U description ...
by jstimac
Wed Nov 08, 2023 6:42 am
Forum: VTSTTools
Topic: Prefactor convergence
Replies: 3
Views: 60759

Prefactor convergence

Dear Prof Henkelman,

I am looking at interstitial H diffusion through bulk CeO2; specifically, I am attempting to get rate prefactors of H moving from one site to another for various values of the U parameter for GGA + U. I am having trouble converging the prefactor with additional DoF further away ...