[Wannier] Unable to satisfy B1 with any of the first 12, 24, 36 and 48 shells

[Nicola Marzari]

On 17/07/2016 17:59, Egon Campos wrote:
> Dear all,
>
> I'm running a simmulation of a system with 5, 5 and 25 angstrom size
> and with a 4x4x4 uniforme k-points meshes. When the program starts
> the error "Unable to satisfy B1 with any of the first 12 shells" is found.
>
> I tryed to use "search_shells" with 12, 24, 36, and 48 shells and it is
> not working. Could someone help me in what I can do next to solve this
> problem?
>

Your choice of sampling is not very meaningful, since the
third dimension of your BZ is much shorter than the other two.

Try 4,4,1 sampling.

nicola


> Thank you,
> Egon
> Minas Gerais University
> Brazil
>
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project