Sergio Castillo Robles wrote: > Im currently working on a 2D finite monolayer of certain material that > is coupled to a pair of leads in both left and right sides, the thing > is: how can I get rid of the dangling bonds that appears in the edges > of the nanoribbon?, I cant use the function "eradicate dangling" > because the dissapearing atoms will just generate new dangling bonds. > (By the way: I tried to use this function just to see what happens but > nothing changed in the structure, is that normal?)
Hi Sergio, are you still stuck with this problem? In case it's about the code that you sent to this later (on 6 February), adding lead.eradicate_bonds() and syst.eradicate_bonds() does get rid of the dangling bonds. If you meant something else, please send a simple and complete example of your problem. Christoph
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