[Wannier] Spin-orbit coupling and Pseudopotentials

SRKC Sharma Yamijala sharmajncasr at gmail.com
Sat Jan 31 06:08:18 CET 2015


Dear Wannier Member,

I am getting the following error message when I am using pw2wannier90
interface.

     Error in routine pw2wannier90 (1):
     NCLS calculation not implimented with USP

After reading the previous mails, I understood that usage of
norm-conserving PSPs is must if I need to use SO in my calculation (Please
correct me if I am wrong), when using pw2wannier90 interface.

On Espresso website, I couldn't get any norm-conserving PSP with
full-relativistic effects. Could you please suggest me what should I do if
I would like to continue with QE.

Thanking you for your help and support,
Sincerely,
Sharma.





********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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