[Pw_forum] pw2wannier fails to deal with USP
soroush pakseresht
spakinform at gmail.com
Thu Dec 2 14:22:38 CET 2010
Dear all,
I'm a novice user of PWSCF.
I've been trying to use pw2wannier90 to construct the wannier90.x inputs
(.mmn and .amn) from a previously converged SCF calculation. In my
calculations, I consider spin-orbit coupling so I use fully relativistic
ultrasoft pseudopotentials (USP). But apparently, pw2wannier90 can not
handle a noncollinear USP situation. when I run it, I get the following
error message,
---------------
*** Compute A
---------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from pw2wannier90 : error # 1
NCLS calculation not implimented with USP
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Does anybody have any workaround to fix this issue?
Thanks,
---
Soroush Pakseresht
Advanced Science Institute (RIKEN)
2-1 Hirosawa, Wako
Saitama-Japan
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