[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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