Dear all,
The guide to this implementation explains that,
"Produce case.instـhalf : copy case.inst and edit by removing 0.5 electrons from the orbitals and atoms to be corrected"
How to remove 0.5 electrons from the orbitals and atoms in case.inst_half?
Thank you.
Hello DR S YALAMEHA! : Here are a few links, I have ferreted out as being germane to your question:
http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf
https://www.slideshare.net/algerien1970/methods-available-in-wien2k-for-the-treatment-of-exchange-and-correlation-effects
I hope this input facilitates you in your Research Forward. Best regards--
In file case.inst, you can find the occupation states for each atom and its orbitals. Here is for example, the information generated for Phosphor:
P
Ne 3
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,0.0 N
3,-2,2.0 N
3,-2,0.0 N
The occupation states are listed from third row afterwards. Within this list, the first and second columns are the relativistic notations for each orbital and the third is the occupation of the given shell. In 3p orbital, for example you can find one electron in (3,1) shell and two electrons in (3,-2) shell. In your case, you can simply change
3,-2,2.0 N
to
3,-2,1.5 N
to remove 0.5 electrons from that particular shell.
Hope this information helps.
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