Dear users! Has anybody dealt with Thorium? Need for fully relativistic pbe pseudo for Th. But i have some doubt about sort of pseudopotential in the sence of my proplem (Th asorption on alkali halide surfaces)
- When include semicore states in alkali, is it nesessary to include it in Th? - If use ultrasoft pseudos for surface atoms is it nesessary to use the same for Th? - Can SOC play some essential role in adsorption, bonding, to neglect it? Thanks for any ideas! Sincerely, Eugenia W.
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