Hi all, I was wondering what happens if I used the "rigid" option several times in the geometry constraints block. Let's say I want to relax a stack of monolayers, but keeping the z coordinates of the atoms in individual layer equal. For example, if there are 10 atoms in each layer, the constraint block would look something like this:
%block Geometry.Constraints atom all 1.0 0.0 0.0 # Fix in-plane coordinates atom all 0.0 1.0 0.0 atom [1 -- 10] # Freeze layer 1 rigid [11 -- 20] # Relax layer 2, same z coord rigid [21 -- 30] # Relax layer 3 rigid [31 -- 40] # Relax layer 4 %endblock Geometry.Constraints My question is: Does each use group of rigid fix that group of atoms independently, or are all of the atoms specified in all three uses of rigid grouped together? Thanks, Daniel Bennett
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
