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 <chinsa...@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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