UT theoretical chemistry code forum

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 of ...

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 ...