[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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