[Wien] LDA vs GGA

[Amit Chauhan ph17d008]

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> 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> 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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