No, because my query is not related to band gap corrections. शुक्र, 10 अप्रैल 2020, 15:30 को Wasim Raja Mondal <[email protected]> ने लिखा:
> 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 < > [email protected]> 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 >> [email protected]http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/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 >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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