[Wien] DOS with GGA+U and SO

Tue Jul 30 12:48:55 CEST 2013

Dear Hong,

Thank you for the comment. Unfortunately it does not help.

As far as I understand one should use "x qtl" program when calculating DOS
with SO, and when one needs properties of f-levels. This is what I did
after the SCF cycle, as shown in my previous email.

I have a feeling that I am missing the correct flow of programs after the
SCF cycle. I would appreciate further advice from the experts...

Regards,
Lukasz

On 7/30/2013 10:57 AM, Hong Jiang wrote:
> 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
>
> ˜° 2013/7/30 16:42, pluto at physics.ucdavis.edu ŽÊ“¹:
>> 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]&quot; im Auftrag von
>> &quot;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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