[Wien] DOS with GGA+U and SO

[Hong Jiang]

Hi Lukasz,
I think the problem with your calculation is due to what was suggested 
by Gerhard: you included the contribution of U twice.
You can get some hints from the flow of SCF:

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

So when you calculate DOS, do not include "-orb" when you run lapw1, and use "-orb" only when running lapwso.
The reason for this is that: in GGA+U+SO calculation, the contribution of +U is taken into account together with the second-order variational consideration of SOC, so "-orb" should not be included in lapw1, which solves the KS equations without SOC.

I hope it helps.

   Hong

于 2013/7/30 16:42, pluto at physics.ucdavis.edu 写道:
> 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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