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.rocquefe...@univ-rennes1.fr
<mailto: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
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