[Wien] DOS with GGA+U and SO

[pluto at physics.ucdavis.edu]

Dear Jose,

Thank you for your emails, but this does not solve my problem.

If you look at one of my previous emails you could see, that this is
exactly what I did. And this produces different position of the f-levels
in DOS and in Band-structure for the bulk Gd.

Regards,
Lukasz



On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote:
> Hi Lukasz,
> Sorry, I did'nt care you want to use the qtl program. In this case do,
after the scf cycle:
> x qtl -up -p -so
> x tetra -up
> dosplot -up
>
> Regards
> Jose
>
>
>
> On 30-07-2013 08:14, Jose Mestnik Filho wrote:
>> Hi Lukasz,
>> After the scf cycle, do the following
>> x lapw2 -up -p -c -so -qtl
>> x lapw2 -dn -p -c -so -qtl
>>
>> prepare your case.int file according to the case.qtlup / case.qtldn
files generated at the steps above.
>> Then:
>>
>> x tetra -up
>> x tetra -dn
>>
>> dosplot -up
>> dosplot -dn
>>
>> Best Regards,
>> Jose
>>
>>
>>
>> On 30-07-2013 05:42, pluto at physics.ucdavis.edu wrote:
>>> 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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>>
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>
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