[Wien] LDA vs GGA

[Xavier Rocquefelte]

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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