Thanks Dr. Fecher.
Sorry, this might be due to my mistake in the post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16609.html
where the lapw1 -dn should be added:
x kgen -so
x lapw1 -up
x lapw1 -dn
x lapwso -up
A silly mistake where I forget that both the lapw1 -up and lapw1 -dn are
both needed so that lapwso can mix both the up and dn. Hard to do that
when there is only the up output from lapw1 as input to lapwso.
Yeah, I probably should have checked a :log file for runsp -so [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-June/011017.html ]
that shows the
(x) lapw1 -up
(x) lapw1 -dn
(x) lapwso -up
or checked the case.dayfile like what was mentioned before for a proper
sequence:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10757.html
On 10/27/2017 12:25 AM, Fecher, Gerhard wrote:
If your case is spinpolarised why don't you run
lapw1 -dn
before running lapwso ?
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 what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
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