[Wannier] SOC calculation using Wannier90

satrio rio10002 at gmail.com
Thu Nov 14 18:30:07 CET 2013


Dear All

I tried to do calculation for MoS2 using spin orbit coupling (SOC). So
first i do DFT calculation using pw.x Quantum espresso. Then i run
pw2wannier90.x. But it gave me error when i run pw2wannier90.x.  It seems
it had a problem in pseudopotential that i used.
In first trial, i use Ultrasoft and full relativistic pseudopotential. When
i run pw2wannier90.x, i got the error like this
from pw2wannier90 :      error  #      1
NCLS calculation not implimented with USP

Then i change my pseudopotential

Second trial I used PAW and full relativistic pseudopotential. But it still
gave me error when i run pw2wannier90.x. The error said
from PAW_gcxc_v  :     error #          1
Non collinear not implemented

So i really dont know how to fix this. Those are two kind of
pseudopetential that are available in quantum espresso that are full
relativistic. Is there any suggestion for me?


Thank you very much

Regards
Rio
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20131114/7b1c4e7f/attachment.html>


More information about the Wannier mailing list