ABINIT Discussion Forums

Dear All,

I am interested in predicting the intrinsic defect energies (Schottky, Frenkel etc.) in both the bulk and low index (bulk terminated) surfaces of UO2 and PuO2.

Are there any recommendations for what pseudopotentials to use ? Are there any PAW available ? I've checked the forum and found that this question has been asked several months before but I couldn't find any answer.

I would highly appreciate some contribution.

Best regards,

Xenophon

Hi

PAW datasets for uranium and plutonium are not available. You may want to build them using atompaw.

Boris