On 30/10/17 08:29, Nam Tran wrote: > I do not know whether I should consider the distance with atom that goes > about outside the box (a) or its image (b). Please check the image below
Usually the right thing is to consider the smallest of all the possible distances. I.e. you put the red atom in all the positions which are equivalent by periodic boundary conditions, these in principle are infinite but going up to the second neighboring cell is usually more than enough; for each case you take the distance with the blue atom, and you take the minimum of all the distances. kind regards -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
