Thank you, I will
Pablo
Try looking in the lecture notes on the W2k page. I am sure you will find a
Based exercise.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else
has thought", Albert Szent-Gyorgi
Thank you Pavel. I will do accordingly.
Best regards
Ali
From: Wien on behalf of Pavel
Ondračka
Sent: 24 March 2020 10:38:44
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] TELNES calculation
Dear Ali,
please do core holes only for atoms with
Dear Ali,
please do core holes only for atoms with multiplicity 1 (otherwise you
add multiple core hole at once, and you will get interaction between
them, which is what you want to avoid with the supercell in the first
place)! Just name (number) one oxygen atom for every non-equivalent
oxygen
Dear Prof. Blaha
Thank you very much. I did create supercell (2x2x1) and I am using LDA+U. Again
some oxygen have multiplicity of 3, which may result in increase in the
intensity of that specific oxygen. Currently I do non-spin polarized
calculations, but I wish to introduce AFM state in the
ad 1) no case.inm has no effect on telnes. It is used only during run_lapw.
ad 2) Yes, you should do the calculations for all non-equivalent O atoms
and sum the results including their multiplicity. (at least when you see
some differences in their corresponding DOS).
What you did not mention:
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