[ase-users] ase.build.surface how to express new lattice vectors in terms of old lattice vectors

[Ask Hjorth Larsen]

Dear Daniel,

Am Do., 4. Juni 2020 um 09:05 Uhr schrieb Marchand Daniel John Gilles
via ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Hi everyone,
>
>
> I often use the ase.build.surface tool to construct surface-like structures that I can compute the generalized stacking fault (GSF) energy surface. The tool works very well, but I want to be able to express the new surface structure vectors in terms of the original base structure vectors. E.g., I'm looking for a transformation matrix T_ij that transforms the bulk structure to the surface structure e.g.:
>
>
> a1_surface = [T11 a1_bulk, T12 a2_bulk, T13 a3_bulk]
>
> a2_surface = [T21 a1_bulk, T22 a2_bulk, T23 a3_bulk]
>
> a3_surface = [T31 a1_bulk, T32 a2_bulk, T33 a3_bulk]
>
>
> Is it possible to get this transformation matrix?

I think the only way is to dig into the code and try to see what it does.

It would often be useful that the builder features could produce an
intermediate object which knows things like transformations, sites,
and other things that shouldn't really live on the atoms object.
Maybe some day.

Best regards
Ask

>
>
> Best,
>
>
> Daniel
>
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