[Wien] RLO and SO for Cs based compound

[Peter Blaha]

a) Please check case.outputst to see which states are valence (semicore) 
and which are true core states.

Cs=[Xe] 6s1: This is the "chemical" valence of Cs. However, the Cs 5s,p 
states are so high in energy, that they are always treated as semicore 
(as you have found out yourself). The "formal" valence states are often 
not enough and we have to consider more states as band states.

This is the reason why you could/should add a RLO for Cs. It will give a 
strong reduction in total energy.

b) Pb and Te do NOT have semicore p-states, but are very heavy elements 
and have "active" valence p states. You can try to add a RLO (also 
depending on the ionization state of Pb (neutral vs Pb4+), but the 
effects will most likely be smaller.

Do a calculation without and with (various) RLOs and compare the results 
(DOS ?).


On 08/11/2018 04:27 PM, chin Sabsu wrote:
> Dear Sir
> Thank 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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