[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
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