[Wien] [SPAM?] RLO and SO for Cs based compound
chin Sabsu
chinsabsu at yahoo.in
Fri Aug 10 21:52:31 CEST 2018
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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