Re: [Spglib-users] symmetrizing positions/cell vectors without altering cell?

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

Hi,

Do you want the following?

https://atztogo.github.io/spglib/api.html#spg-standardize-cell
with to_primitive=0 and no_idealize=1

Or if you want detailed control, you may use the dataset obtained by
spg_get_dataset with additional some operations by yourself.
https://atztogo.github.io/spglib/api.html#spg-get-dataset-and-spg-get-dataset-with-hall-number

Togo

On Sat, Sep 23, 2017 at 3:35 AM, Noam Bernstein
<noa...@nr...> wrote:
> Hi - I’ve been happy using spglib, it’s been a great tool, but I’m now
> trying to do something new and can’t figure out whether it’s possible.  I’d
> like to symmetrize a cell according to a particular spacegroup (which I
> found is approximately applicable at a loose symprec).  However,
> standardize_cell (and its relatives) all modify the cell size, either to
> make a primitive cell (much smaller if I have a supercell), or some sort of
> conventional cell (bigger, e.g., if my original cell is a primitive diamond
> structure).  I’d like to fix my positions to exactly follow the symmetry
> operations, but without ever changing the overall cell any more than
> minimally necessary for symmetry.  Is this possible with spglib?
> thanks,
> Noam
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...