Hello all,
I would appreciate some help using and understanding Wannier90 to plot a spin
up and down band structure when SOC is applied. I have performed a GW
calculation on the PtMnSb Heusler system with spin orbit coupling enabled
(LSORBIT = True in VASP). I have looked at the tutorials and user guide but
have been unable to achieve my goal.
In my previous calculation without SOC, I was able to do this. I show the
minimal relevant inputs for my VASP6.1.0 INCAR which interfaces with
Wannier90/3.1.0. The output of the VASP calculation gives wannier90.1.amn,
wannier90.1.chk, wannier90.1.eig, wannier90.1.mmn; and the (I assume) other
spin channel of wannier90.2.amn, wannier90.2.chk, wannier90.2.eig,
wannier90.2.mmn. This could then be used for the spin up and spin down band
structures via Wannier90.
.
.
.
NBANDS = 72
LWANNIER90 = .TRUE. # run wannier90 in library mode
ISPIN = 2
MAGMOM = 1*0.0000 1*4.0000 1*0.0000
# number of wannier states
NUM_WANN = 36
# number of bloch bands
num_bands = 36
WANNIER90_WIN = "
use_bloch_phases = True
guiding_centres=true
exclude_bands = 37-72
begin projections
random
end projections
"
However, when SOC is included in the INCAR, the outputs of Wannier90 are only
wannier90.amn, wannier90.chk, wannier90.eig, wannier90.mmn, so there is no
longer a spin decomposition and I have been unable to find a way for this to be
done. I can see in tutorials 8 and 17 there is guidance on this, but I have
been unsuccessful in generating the subsequent files. I assume I should have
some initial input to output the up and down band structures separately, or
maybe I need to get the .spn file, but this is something I haven’t been able to
do via any Wannier90 inputs in the .win file.
Can someone please advice how to add in a spin up and down decomposition into
the calculation with SOC?
Thank you!
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