[Wannier] Fixed centers?

[Nicolas Lorente]

On 11/11/11 17:03, nicolas poilvert wrote:
> Dear Nicolas,
>
> I am unsure whether you can "force" the wannier centres
> to be the ones you give, but at least you can "guide" the
> wannierisation operation by defining the "guiding_centres"
> keyword to be ".true." in the master Wannier90 input.
>
> But maybe you already did that !
>
> Nicolas
>
>

Thanks, yes, we tried it. Actually the guiding_centers option solves 
some issues as Jonathan Yates points out in this list (and also some 
e-mail he sent us), but we have seen no effect on the position of the 
wannier centers, it is rather in the phase of the wannier functions 
(right? I understood you avoid numerical jumps of 2 pi in the phase).

I don't even know if it is meaningless to try to fix the centers. I 
guess no...

Thanks for your help,

Nicolás

-- 
Nicolás Lorente
Centro de Investigación en Nanociencia y Nanotecnología
Campus de la UAB
E-08193 Bellaterra
Tel. (+34) 935868410

-------------- next part --------------
A non-text attachment was scrubbed...
Name: nicolas_lorente.vcf
Type: text/x-vcard
Size: 179 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20111111/792a3aff/attachment.vcf>