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 ...
Search found 2 matches
- Wed Nov 15, 2023 9:46 pm
- Forum: VTSTTools
- Topic: Prefactor convergence
- Replies: 3
- Views: 60759
- 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 ...
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 ...