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 -- Herbert Fruchtl EaStCHEM Fellow School of Chemistry University of St Andrews ------------------------------------------------------------------ University of St Andrews Webmail: https://webmail.st-andrews.ac.uk
