[Wien] LDA vs GGA

[Xavier Rocquefelte]

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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