[Wien] DOS with GGA+U and SO

pluto at physics.ucdavis.edu pluto at physics.ucdavis.edu
Tue Jul 30 16:39:27 CEST 2013 

Dear Jose, Gerhardt, Hong,

Thank you. It means that my DOS calculation was ok, and my band-structure
calculation was wrong. It took me a while to understand :-)

I hope this solves my problem.

Regards,
Lukasz




On 7/30/2013 3:54 PM, Jose Mestnik Filho wrote:
> 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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