[Wien] LDA vs GGA

Xavier Rocquefelte xavier.rocquefelte at univ-rennes1.fr
Fri Apr 10 12:27:51 CEST 2020 

I usually apply the following recipe Ueff(LDA) = Ueff(GGA) + 2 in eV.

You could test many Ueff values and check how the magnetic moment evolves.

Here are papers which could help. In the first one they did LDA+U+SOC 
with U = 0, 1 and 2 eV.

https://www.nature.com/articles/srep30309

https://arxiv.org/ftp/arxiv/papers/1511/1511.06979.pdf

Cheers

Xavier

Le 10/04/2020 à 12:13, Amit Chauhan ph17d008 a écrit :
> Yes, I have done LDA/GGA + U + SOC. And both are predicting the ground 
> state properly. But my query is related to the magnetic moment. Why it 
> is magnetic in GGA but non-magnetic in LDA for U values I have suggested.
>
> शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte 
> <xavier.rocquefelte at univ-rennes1.fr 
> <mailto:xavier.rocquefelte at univ-rennes1.fr>> ने लिखा:
>
>     One more comment, LDA+U (+SOC) will be better than everything in a
>     DFT level, because of iridium.
>
>
>     Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit :
>>
>>     I really recommend to look carefully at the litterature of this
>>     system.
>>
>>     Using mbj or hybrid will work but for what?
>>
>>     In addition, the states at the Fermi to be properly described
>>     need something you will not have in your functional.
>>
>>     Cheers
>>
>>     Xavier
>>
>>
>>     Le 10/04/2020 à 12:00, Wasim Raja Mondal a écrit :
>>>     You can use mbj and hybrid functional. It is straight forward to
>>>     include spin-orbit in such calculations.
>>>
>>>     Of course, DMFT will be the best solution. For that, you can use
>>>     packages like TRIQS, Kerstn's full LDA+DMFT code is available in
>>>     his website.
>>>
>>>     https://triqs.github.io/triqs/latest/
>>>
>>>     http://hauleweb.rutgers.edu/tutorials/
>>>
>>>     On Fri, Apr 10, 2020 at 5:46 AM Xavier Rocquefelte
>>>     <xavier.rocquefelte at univ-rennes1.fr
>>>     <mailto:xavier.rocquefelte at univ-rennes1.fr>> wrote:
>>>
>>>         For such a system DFT is not sufficient. You must use DMFT.
>>>
>>>         In addition, you should include spin-orbit coupling.
>>>
>>>         It is thus a very difficult situation because DMFT+SOC is
>>>         not trivial at all.
>>>
>>>         Cheers
>>>
>>>         Xavier
>>>
>>>
>>>         Le 10/04/2020 à 11:39, Amit Chauhan ph17d008 a écrit :
>>>>         Dear All:
>>>>
>>>>         I am working on a strongly spin-orbital coupled d^5 system,
>>>>         SrIrO3 (orthorhombic). It's a Dirac semimetal with weakly
>>>>         correlated (U=0.3-0.4 eV) non-magnetic ground state. With
>>>>         GGA+U, for U=1eV, the system is showing a magnetic metal
>>>>         phase but with LDA it is showing complely non-magnetic
>>>>         state. I also checked for U=2 eV, but still GGA gave a
>>>>         magnetic solution but LDA remains non-magnetic. I have also
>>>>         used a very fine k-mesh (16x16x12) but still LDA remains
>>>>         non-magnetic. I also checked it with PAW pseudopotential
>>>>         method as implemented in VASP, for both GGA and LDA, and
>>>>         results were consistent with the full potential GGA. Why
>>>>         full potential LDA is not showing the magnetic state??. I
>>>>         have properly checked the inorb and indmc files and the
>>>>         parameters are fine.
>>>>
>>>>         Regards,
>>>>
>>>>         Amit Chauhan
>>>>         Research Scholar
>>>>         IIT Madras
>>>>
>>>>
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>     Univ Rennes - CNRS - UMR6226, France
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------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
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