Re: [Spglib-users] Algorithm for refine_cell

[Atsushi T. <atz...@gm...>]

Hi,

I read the below for the spglib implementation.

Algorithms for deriving crystallographic space-group information. II.
Treatment of special positions
R. W. Grosse-Kunstleve and P. D. Adams
http://scripts.iucr.org/cgi-bin/paper?au0265

Togo

On Mon, Mar 9, 2015 at 7:42 PM, Andrius Merkys <and...@gm...> wrote:
> Dear all,
>
> I am using pyspglib's refine_cell() to convert the results of quantum
> simulations to unit cells of the crystal. I would like to know what
> algorithms are performed by refine_cell() procedure? As far as I know
> the symmetry reduction, as by Grosse-Kunstleve (1999), is performed,
> but I am unable to identify the unit cell reduction algorithm (is the
> Krivy & Gruber (1976) or Grosse-Kunstleve et al. (2003) algorithm
> employed?). I would be very grateful to find the details on this
> issue.
>
> Best wishes,
> Andrius Merkys
>
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-- 
Atsushi Togo
http://atztogo.github.com/
atz...@gm...