If the system is insulator, WHY it must be treated as metallic? Would you please tell us the REASON? I think you can try occupations='fixed' to get the Born effective charge for your system.
2012/1/31 ?????? ???????? <saishi at inbox.ru> > Dear all, > I am trying to calculate Born effective charges from DFTP for the > spin-polarized system. However, these systems must be treated as metallic > (scf-calculation with occupations='smearing'). > The problem is that ph.x complains about my calculation, but the system > has an insulator behavior. > Are there any methods to solve this problem? > > Sincerely, > Sergey Nikolaev > Department of theoretical physics and applied mathematics > Ural Federal University > Yekaterinburg, Russia > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120204/cf4b3050/attachment.htm
