Re: [Spglib-users] Algorithm for refine_cell

[Andrius M. <and...@gm...>]

Dear Atsushi Togo,

thank you very much for the information and the reference.

Best wishes,
Andrius Merkys

2015-03-09 12:10 GMT+01:00 Atsushi Togo <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...