%block GeometryConstraints
stress 3 4 5
%endblock GeometryConstraints

You might want to read the manual carefully.


Herbert Fruchtl wrote:
I would like to optimise a 2-dimensional sheet with a sufficient vacuum slab to
keep it non-interacting in in Z direction.

The description of the required routine "constr" for imposing constraints is
rather terse... Could somebody tell me how to freeze the Z direction of the
cell dimensions, but not the X and Y dimensions, or their corresponding angle?

Thanks in advance,


Reply via email to