[Wannier] pw2wannier does not support non-collinear USP!
soroush pakseresht
spakinform at gmail.com
Tue Dec 21 18:03:02 CET 2010
Dear all,
I've been trying to use pw2wannier90 to make Wannier90 inputs, case.mmn and
case.amn, from PWScf outputs. In my calculations, I consider spin-orbit
coupling so I use fully relativistic ultrasoft pseudopotentials (USP). But
apparently, the current version of pw2wannier90 does not support inputs
obtained from noncollinear USP. Upon running the program, I get the
following error message,
---------------
*** Compute A
---------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from pw2wannier90 : error # 1
NCLS calculation not implimented with USP
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Any idea how handle this problem? Would the problem remain if I use
norm-conserving pseudopotentials instead of ultrasoft ones?
Thanks,
--
Soroush Pakseresht
Advanced Science Institute (RIKEN)
Saitama-Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20101222/fc9bbec8/attachment.html>
More information about the Wannier
mailing list