[Wien] DOS with GGA+U and SO
Jose Mestnik Filho
jmestnik at ipen.br
Tue Jul 30 15:54:11 CEST 2013
Dear Lukasz,
I would try this for band-structure:
x lapw1 -band -up -p (not -orb as you did)
x lapw1 -band -dn -p (not -orb as you did)
x lapwso -up -p -orb
x spaghetti -up -so -p
Regards,
Jose
On 30-07-2013 10:01, pluto at physics.ucdavis.edu wrote:
> 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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