[gpaw-users] Atomic positions optimization of non-orthorhombic unit cells

[S. Sanchez]

Dear all,

Every time that I work with non-orthorhombic unit cells (see attached
geometry, CONTCAR.traj). I get the following error:

RuntimeError: Cannot use Mehrstellen stencil with non orthogonal cell.
RuntimeError: Cannot use Mehrstellen stencil with non orthogonal cell.
RuntimeError: Cannot use Mehrstellen stencil with non orthogonal cell.
RuntimeError: Cannot use Mehrstellen stencil with non orthogonal cell.
RuntimeError: Cannot use Mehrstellen stencil with non orthogonal cell.

I need to mention that I can execute GPAW jobs with orthorhombic unit cells
without problems.

Is there any script and/or ASE instruction/command that can transform a
non-orthorhombic unit cell into an orthorhombic cell that can be used to
optimize the atomic positions?

best,
ss
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