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

[Marchand Daniel John Gilles]

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?


Best,


Daniel
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