Dear Sai Kumar Ramadug, I can comment only on the sentence below:
On 05/06/2014 05:47 PM, Sai Kumar Ramadugu wrote: > The problem I am having as of now is that some of the responses dn0/da > and dn/da are not linear and do not intersect at 0. It happened to me as well. In my case I think that it was due to the size of my supercell (i.e. to the spurious perturbation introduced by the PBC). With a bigger supercell I obtained reasonable results. Kind regards, Pietro Bonfa' -- Pietro Bonfa' - PhD student Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" Viale delle Scienze 7A 43124 Parma - Italy
