Thanks all for your helpful advice!
On 14 April 2016 at 19:06, Anton Akhmerov email@example.com wrote:
Just to add something, if your lattice is simple enough and all the atoms in the bulk have the same number of neighbors, then you can figure out which atoms are on the edge for example like this: [i for i in range(len(syst.graph.num_nodes)) if len(syst.graph.out_neighbors(i)) < 3]. Note: 3 in the expression is the number of neighbors in the bulk.
On Thu, Apr 14, 2016 at 12:16 PM, Joseph Weston firstname.lastname@example.org wrote:
you can get the indices of all the sites in the finialized system by
the `sites` property of finalized systems. After that , it's just a case of writing a function that can filter this list based on whether a site is on the `edge` or not. You would have to define this filtering yourself. For graphene I would imagine that
filter would involve querying the number of neighbours of a particular site.