Hello Emine & QE users, Thanks for your comments. I'm still seeking more clarification on the same subject, born effective charge is a product of "cell volume" with derivative of the polarization with respect to atomic displacement at zero macroscopic field........so I thought there is dependence on volume?, also the vacuum used is sufficient to ensure there no interaction with its replicas.
On 10 February 2012 22:03, KORIR KIPRONOH <koriro1208 at gmail.com> wrote: > > > Emine Kucukbenli <kucukben at sissa.it> wrote: > >>Ciao Korir >>Do you mean the born effective charges, z*? >>if so there shouldnt be any volume dependence as far as i know. >>..unless the periodic images are interacting strongly, which would mean >>you would need to use more vacuum in between. >>ciao, >>emine kucukbenli >> >>-------- Original Message -------- >>Subject: [Pw_forum] correct volume for effective charge calculation for >>supercell >>Date: 10.02.2012 18:45 >> From: KORIR KIPRONOH <kiprono.kiptiemoi at polito.it> >>To: pw_forum at pwscf.org >> >>Dear QE users, >> >>I ?evaluate the effective charge for ZnO nanostructure using the >>linear response approach but I'm a bit apprehensive about the results. >>I have my nanostructure in a supercell(also there is a vacuum in the >>supercell) so i'm assuming this volume was used in evaluation of this >>parameter. If that is the case then how do I introduce the correct >>volume of the nanostructure? >>Your comments & insights would be highly appreciated. >> >> >>PhD student >>Politecnico di Torino >>....... >>Korir >>_______________________________________________ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum >> PhD student Politecnico Di Torino .......... Korir
