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.rocquefe...@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 > > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > ------------------------ > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Rennes - CNRS - UMR6226, > Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier > ------------------------ > ICAMM2019 : VASP Workshop and International Materials Modelling Conf > June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration > opening soon, see you there! > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html