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,

Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrews

University of St Andrews Webmail: https://webmail.st-andrews.ac.uk

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