[Wannier] SOC calculation using VASP and wannier90
Aron Szabo
szaboa at iis.ee.ethz.ch
Mon Dec 2 10:17:30 CET 2013
Dear all,
I'm trying to use VASP's wannier90 interface, for spin-orbit coupling
included calculations, using PAW potentials. And it either crashes with
segfault, or hangs after some projections are calculated (sometimes more
than twice the number of the initial projections defined in the .win
file), without any error messages. I've read here:
http://www.democritos.it/pipermail/wannier/2013-November/000725.html
that for Quantum Espresso "the correct overlaps for USP/PAW and spinor
wave functions has not been implemented in pw2wannier90". Is it maybe
the same for VASP? Does anyone have any experience with using VASP and
wannier90 with spin-orbit included calculations? (If I understood it
correct, vasp only supports UP and PAW potentials)
Thanks,
Aron
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