Dear Yavar,
Please take a look at the article by Lento et al, J. Phys. Condens. Matter 14, 2637 (2002), and go into the Makov-Payne.f90 routine inside the PW folder and examine it. Ciao, M. P. -------------------------------- Mahmoud Payami AEOI, Tehran-Iran Email: mpayami at aeoi.org.ir Phone: +98 (0) 21 82064393 Fax: +98 (0) 21 88221105 --------------------------------------------- -----Original Message----- From: "Yavar Taghipour Azar" <ytaghipour at aeoi.org.ir> To: "Pw_forum at pwscf.org" <Pw_forum at pwscf.org> Date: Tue, 12 Feb 2013 20:23:07 +0330 Subject: [Pw_forum] Madelung Energy Dear QE users I would like to obtain the Madelung energy of an ion embeded in a uniformly compensating charged unit cell. How can I read it from the output of a pw.x run? Thanks in advance. Yavar Taghipour Azar PhD students, Physics Group, AEOI -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130213/141b107a/attachment.html
