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
<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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