[Wien] LDA vs GGA

[Wasim Raja Mondal]

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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