you can use the phonon code to calculate the Born effective charges. A good place to look for the theory involved is Phonons and related crystal properties from density-functional perturbation theory By: Baroni, S; de Gironcoli, S; Dal Corso, A; Giannozzi, P. REVIEWS OF MODERN PHYSICS 73, 515-562 (2001)
stefano On 07/07/2015 15:41, Mojtaba Mirseraji wrote: > Dear ESPRESSO users and developers > > I want to know how to calculate Born effective charges for all ions and atoms > ! > Do you have any good paper that explain them step by step and easily? > > Regards > > Mojtaba Mirseraji > Ph.D. Candidate > Physics Department > Arak Univ. > I.R.IRAN > > On 6/23/15, rauleg <[email protected]> wrote: >> Check manual¡ >> >> >> ________________________________________ >> De: [email protected] <[email protected]> en nombre de >> Mojtaba Mirseraji <[email protected]> >> Enviado: martes, 23 de junio de 2015 08:49 a. m. >> Para: [email protected] >> Asunto: [Pw_forum] How to calculate Born effective charges ? >> >> Dear ESPRESSO users and developers >> >> I want to know how to calculate Born effective charges for all ions and >> atoms ! >> Do you have any good paper that explain them step by step and easily? >> >> Regards >> >> Mojtaba Mirseraji >> Ph.D. Candidate >> Physics Department >> Arak Univ. >> I.R.IRAN >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
