Re: [Spglib-users] Getting the refined cell in the same coordinate system as the input cell

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

Hi,

What you need is probably only lattice vectors. So you can use get_dataset,
http://atztogo.github.io/spglib/api.html#spg-get-dataset-and-spg-get-dataset-with-hall-number
where you can find transformation_matrix.
http://atztogo.github.io/spglib/api.html#origin-shift-and-lattice-transformation
You have original lattice parameters and these are transformed to the
new lattice parameters that are equivalent to those obtained by
refine_cell but with the original coordinate system.

Togo

On Tue, Jun 14, 2016 at 6:39 PM, Joseph Montoya <mon...@lb...> wrote:
> I am trying to develop an algorithm to standardize tensor quantities calculated for a given unit cell input into vasp, which involves finding the appropriate coordinate axes relative to the conventional cell.  Is it possible, given an input unit cell, to get a refined structure that has the same coordinate axes, i. e. that does not implicitly rotate the structure relative to the input structure?  As far as I can tell, the get_refined_cell method, since it constructs the cell from symmetry information, doesn’t guarantee that its output would be in the same reference frame as the input structure.
>
> Best,
> Joey
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...