[Wien] LDA vs GGA

[Amit Chauhan ph17d008]

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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