[Wien] DOS with GGA+U and SO

[pluto at physics.ucdavis.edu]

Dear Dr. Fecher, dear Dr. Tran,

Thank you for the answer. The first think I did, was to follow w2web.

According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X -all X Y]
x qtl [ -up/dn -so -p -hf]
x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
There is no -orb option in any of them.

I tried several different options today, each time after a fresh scf
cycle. It does not work, and the position of f-levels in DOS is different
than in Band-structure. At this point it seems that DOS does not take into
account +U, because it seems the SO split (approx. 1eV broadening) of the
f-levels is present in DOS. Also, it's not the wrong Fermi level position
in case.insp, the spin-split of f-levels is also different in DOS and in
Band-structure.

Here is the last part of the :log file, of of SCF, the DOS, and the band
structure, all automatically using w2web:

Tue Jul 30 09:45:50 CEST 2013> (x) lcore -up
Tue Jul 30 09:45:50 CEST 2013> (x) lcore -dn
Tue Jul 30 09:45:50 CEST 2013> (x) mixer -orb
Tue Jul 30 09:45:51 CEST 2013> (x) lapw0 -p
Tue Jul 30 09:45:52 CEST 2013> (x) orb -up -p
Tue Jul 30 09:45:52 CEST 2013> (x) orb -dn -p
Tue Jul 30 09:45:52 CEST 2013> (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013> (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013> (x) lapwso -up -orb -p
Tue Jul 30 09:46:01 CEST 2013> (x) lapw2 -up -p -c -so
Tue Jul 30 09:46:03 CEST 2013> (x) sumpara -up -d
Tue Jul 30 09:46:03 CEST 2013> (x) lapw2 -dn -p -c -so
Tue Jul 30 09:46:05 CEST 2013> (x) sumpara -dn -d
Tue Jul 30 09:46:05 CEST 2013> (x) lapwdm -up -p -c -so
Tue Jul 30 09:46:08 CEST 2013> (x) sumpara -du -d
Tue Jul 30 09:46:08 CEST 2013> (x) lcore -up
Tue Jul 30 09:46:08 CEST 2013> (x) lcore -dn
Tue Jul 30 09:46:08 CEST 2013> (x) mixer -orb
***end of SCF, beginning of DOS:
Tue Jul 30 09:47:14 CEST 2013> (x) qtl -p -up -so
Tue Jul 30 09:48:04 CEST 2013> (x) tetra -p -up
***end of DOS, beginning of Band-structure
Tue Jul 30 09:50:36 CEST 2013> (x) lapw1 -band -p -up -orb
Tue Jul 30 09:50:44 CEST 2013> (x) lapw1 -band -p -dn -orb
Tue Jul 30 09:50:52 CEST 2013> (x) lapwso -p -up -orb
Tue Jul 30 09:51:17 CEST 2013> (x) spaghetti -p -up -so

This produces different position (and splitting, so its not the Fermi
level shift) of the f-levels of bulk Gd. Would you be able to provide a
sequence of programs after SCF, which produces the correct DOS with both
GGA+U and SO?

Regards,
Lukasz



On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:

-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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