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

[Ask Hjorth Larsen]

Hello

The solution would be to not set the Mehrstellen stencil.  The default
is to not use one, and so you must be setting one somewhere in the
script.  In general, please remember to attach the input scripts
though.

Note that traj files are insecure - they allow arbitrary code
execution.  It is better to use .cube, GPAW .txt, etc., for e-mail
communication.

Best regards
Ask

2014-11-30 20:22 GMT+01:00 S. Sanchez <lcqsigi at gmail.com>:
> 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
>