If I remember correctly: x lapw2 -qtl gives only the diagonal qtls
and thus telnes WITHOUT orientation dependency.
x qtl -telnes gives also cross-terms for orientation dependent ELNES.
PS: Yes, x qtl -tenes overwrites a previous case.qtl file from x lapw2 -qtl
I'm not sure, but maybe you
From looking at the post at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20597.html
it looks like the steps are:
run_lapw
x qtl -telnes (or x lapw2 -qtl)
x telnes3
According to section "8.24.3 Practical considerations" in the WIEN2k
19.1/19.2 usersguide on page 201 [
Dear Wien2k users,
I have a question regarding the procedure to calculate EELS core-loss edges
(TELNES3).
In the Wien2k manual, the procedure described is:
run_lapw
x lapw1
x qtl -telnes
x telnes3
However, I've found that some users add 'x lapw2 -qtl' like the procedure
for XSPEC.
run_lapw
x
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
e in
> the cell, on Fe ions. As oxygen is non-magnetic, I do not know how
> much the spin state of Fe ions will affect the TELNES spectra?
>
> Best regards
> Ali
> From: Wien on behalf of
> Peter Blaha
> Sent: 24 March 2020 07:05:43
> To: wien@zeus.theochem.tuwien.ac.a
: [Wien] TELNES calculation
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
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:
Dear WIEN2k users
I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES program.
I have two questions regarding a structure having few oxygen ions of different
Wyckoff positions and multiplicity. For K-edge oxygen calculation, I assume we
change the occupancy of specific
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