Hii List, I want to apply SO with pbe+mbj on a system (inorganic) which is having Cesium, Tellurium, and Indium on Wien2k_16. For the same I am getting below -Energy parameters
A. p-Energy parameters for Cs atom is : 1 0.30 0.0000 CONT 1 1 -0.66 0.0010 CONT 1 B. p-Energy parameters for Te atom is : 1 0.30 0.0000 CONT 1 C. p-Energy parameters for I atom is : 1 0.30 0.0000 CONT 1 1. May you please advice me whether I should consider RLO for all three atoms or only for Te/I or only Cs?2. Or in general how to decide whether we need to add RLO or not? I am applying SO on all these three atoms. Any advice will be helpful. With best regards Chin S.
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