Re: [SIESTA-L] 2D cell optimization
%block GeometryConstraints stress 3 4 5 %endblock GeometryConstraints You might want to read the manual carefully. Hui 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, Herbert
[SIESTA-L] 2D cell optimization
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
