I usually apply the following recipe Ueff(LDA) = Ueff(GGA) + 2 in eV.
You could test many Ueff values and check how the magnetic moment evolves.
Here are papers which could help. In the first one they did LDA+U+SOC
with U = 0, 1 and 2 eV.
https://www.nature.com/articles/srep30309
https://arxiv.org/ftp/arxiv/papers/1511/1511.06979.pdf
Cheers
Xavier
Le 10/04/2020 à 12:13, Amit Chauhan ph17d008 a écrit :
Yes, I have done LDA/GGA + U + SOC. And both are predicting the ground
state properly. But my query is related to the magnetic moment. Why it
is magnetic in GGA but non-magnetic in LDA for U values I have suggested.
शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr
<mailto:xavier.rocquefe...@univ-rennes1.fr>> ने लिखा:
One more comment, LDA+U (+SOC) will be better than everything in a
DFT level, because of iridium.
Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit :
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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