[Wien] RLO and SO for Cs based compound

[chin Sabsu]

Dear SirThank you very much for your inputs. I see on the 18.2 version of Wien2k and the p-energy parameters does not changes from the version 16.1.

I am aware about the  properties how to deal with optic but my concern is to how to identify the semicore p-states but confused about the RLO issue.
Let me conclude my understanding now:

Like, we have the electronic configuration of Cs, Te and I as below
Cs=[Xe] 6s1; I= [Kr] 4d10 5s2 5p5; Te=[Kr] 4d10 5s2 5p4
As we know "RLO are just a "basis set - enhancement".It is usually important to enhance the basis set for semicore p-states with RLOs, but not the valence/conduction band states. [1 and from your reply] "

So as Cs is having  only core p states while Te and I are having valence/conduction p states. 
We have El parameter for L=1 of Cs only in my cae ( -0.66 0.0010) for Te and I we do not have.
So, can I conclude that I should apply RLO for only Cs and not for Te and I?

If that is the case  then stuck if I take example of Pb as Pb has valence/conduction p-band states and accordingly we should not add RLO for Pb but I see people also use RLO for Pb.
Pb= [Xe] 4f14 5d10 6s2 6p2
Cs and Pb making me confused.


[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html 
 

 
 On Saturday, 11 August, 2018, 1:22:32 AM IST, chin Sabsu <chinsabsu at yahoo.in> wrote: 





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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