First, WIEN2k 14.1 is expected to essentially give incorrect results for
optical property calculations (because the normalization was not
correct). Thus, the bug reports:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html
https://www.mail-archive.com/wien@zeus.theochem.
So what I understood is:
If I want to calculate the total optical properties of the compound, I have
to run addjoint_updn -lapw then I should proceed with x kram.
If I want to calculate the spin resolved optical properties, then I have to
run x joint -up/dn and then x kram -up/dn. No need to run ad
maybe I was still not clear enough:
x kram -up might work on the commandline
but it does NOT work in w2web when using TASKS OPTIC !
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known wha
Dear Gerhard, dear Gavin,
as written in last email of Gavin, I think:
In case of spin-polarized case without so, the optical transitions for
up, down spins are written in case.jointup, case.jointdn, each one
containing only optical transitions for corresponding up/down electrons.
Program kram
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