Re: [Spglib-users] Determine spacegroup given symmetry operations

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

Hi,

It's a nice feature.

If the symmetry operations and lattice parameters are those for the
primitive cell, it will be very easy (I supposed this case before). If
not, some more implementation is necessary. But in principle, as an
input, lattice parameters are unnecessary. I will think.

Togo

On Wed, Apr 6, 2016 at 6:01 PM, Keith Refson <kr...@gm...> wrote:
> Hi,
>
> I'd like to pick up on a question I raised a couple of years ago, as an
> enhancement
> to the spglib API.
>
> The functionality I need is to pass a lattice and set of symmetry operations
> as input parameters and obtain the space group - for example as an
> SpglibDataset.
> Specifically the atomic co-ordinates are NOT to be used to determine the
> symmetries.
>
> The reason for this is for use in electronic structure codes in the
> presence of symmetry-breaking.
> It is commonly necessary to work in a subgroup, where the symmetry is
> broken by, for example,
> a magnetic structure, an anisotropic external stress or an electric
> field or atomic displacement
> perturbation, or a supercell where the supercell lattice vectors do not
> transform invariantly under
> the full point group.  The idea is that the caller works out the
> remaining symmetries belonging to the
> subgroup and passes these as input.
>
> Following your hint and looking at the code, this does not look
> difficult in principle.  But there are
> API design issues which I don't feel qualified to make.  And for
> maintenance reasons it would be
> best if any change was incorporated into future spglib releases.
>
> Is it realistic to request an enhancement to spglib to do this?
>
> sincerely
>
> Keith Refson
>
>
> On 27/03/14 04:44, Atsushi Togo wrote:
>> Hello,
>>
>> I'm a developer of spglib.
>>
>> 1) I think it's not a very hard work. lattice parameters are necessary
>> to be supplied for hal_get_hall_symbol, but for this purpose, just
>> dummy lattice parameters should be OK.
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...