Kerr rotation spectrum
Posted: Wed Jan 14, 2015 4:18 pm
Dear users and developers,
I try to compute Kerr rotation spectra of cubic materials using the optical routines in vasp. Naturally, I need to include spin-orbit coupling to find non-zero off-diagonal elements of the dielectric tensor. However, it seems that I also have to suppress symmetry to obtain the off-diagonal elements more or less properly. Here's my INCAR for fcc Nickel.
Of course, due to the suppressed symmetry the calculation slows down tremensously, in particular for the exact diagonalization step to obtain the virtual orbitals properly.
My question is: Is there a smarter way to do this?
Regards
Markus Meinert
I try to compute Kerr rotation spectra of cubic materials using the optical routines in vasp. Naturally, I need to include spin-orbit coupling to find non-zero off-diagonal elements of the dielectric tensor. However, it seems that I also have to suppress symmetry to obtain the off-diagonal elements more or less properly. Here's my INCAR for fcc Nickel.
Code: Select all
SYSTEM = Ni fcc
# 1. Ground State
ENCUT = 400.00 eV # energy cut-off for the calculation
PREC = Normal # Normal precision
ISPIN = 2
NPAR = 4
NEDOS = 2000
LSORBIT = .TRUE.
SAXIS = 0.0 0.0 1.0
MAGMOM = 0.0 0.0 1.0
LORBIT = 11
ISMEAR = -5
ISYM = 0
NBANDS = 40
# 2. exact diagonalization of virtual orbitals
# ALGO = Exact
# 3. optics calculation: independent particles, no LF
# IALGO = 2 # read wavefunctions and energies
# CSHIFT = 0.5
# LOPTICS = .TRUE.
My question is: Is there a smarter way to do this?
Regards
Markus Meinert