[Wien] DOS with GGA+U and SO

[Fecher, Gerhard]

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line     ? x something -arbitraryswitch ?


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
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need also -c

F. Tran

On Mon, 29 Jul 2013, pluto at physics.ucdavis.edu wrote:

> Dear Wien2k experts,
>
> I have a problem calculating DOS when both GGA+U and SO are switched on. I
> tested on bulk Gd. I tried different options directly after SCF (x lapw2
> -qtl -up -so, x qtl -up -so). The position of the f-bands comes out
> different in DOS and different in band-structure calculation (which I
> perform after DOS calculation). I suspect either that SO is not on when
> calculating DOS...
>
> It would help me if an expert could list the correct sequence of programs
> after SCF to obtain the correct DOS with GGA+U and SO.
>
> Regards,
> Lukasz
>
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