[Wien] negative eps-1 and very large value of eps-2

[Gavin Abo]

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