[Wannier] pw2wannier does not support non-collinear USP!

[Jonathan Yates]

On 21 Dec 2010, at 17:03, soroush pakseresht wrote:

> 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?

Soroush,

 pw2wannier90 works fine with spin-orbit coupling and norm-conserving potentials. See
Physical Review B. 74 195118 (2006)
Physical Review B 75, 195121 (2007)
 for examples.

The additional USP terms are not coded for the spin-orbit case. There is no fundamental problem with adding them - just that no one did it. 

 Jonathan




-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/