Re: [Spglib-users] problem with spg_get_ir_reciprocal_mesh

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

Hi Keith,

The algorithm I refered is written in this paper
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223 (Page 5
left-bottom)
I'm not sure if that written in this paper is original or not since
this paper is not oriented for this topic.
But the idea is simple: we want to have a table to one-to-one mapping
between grid points and indecies, for that it uses integers.

Togo

On Sat, Dec 17, 2016 at 2:24 AM, Keith Refson <kr...@gm...> wrote:
> Hello Fabiano and Togo,
>
> Interesting.  One of the things on my to do list was to compare the
> performance of SPGlib k-point generation and symmetry reduction to
> CASTEP's.  Getting this to scale reasonably in CASTEP was a significant
> algorithmic challenge; the current solution requires sorting the
> k-points into shells and testing for equivalence within a shell.  But if
> you have a faster algorithm I'd love to hear it.
>
> Keith Refson
>
> On 12/12/16 23:26, Atsushi Togo wrote:
>> Hi,
>>
>> I confirmed your results in spglib. Spglib outputs is wrong.
>> I implemented supposing mesh doesn't break symmetry. In this case,
>> algorithm with integers can handle dense mesh, e.g. 100x100x100 mesh is
>> easily handled.
>>
>> Anyway spglib results are clearly wrong. To avoid this and to implement
>> an algorithm to obtain the similar results by CASTEP that is as fast as
>> current spglib routine together with keeping the user interface, I need
>> some time to implement it. I show work-around in the last part of the
>> test-code below, which uses least common multiple.
>>
>> Togo
>>
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...