Dear Davide, If possible, please attach the input files as well for a quicker and complete answer.
regards, Srijan Kumar R&D Assistant JNCASR Bangalore 560064 On Thu, Mar 24, 2011 at 5:37 PM, Davide Sangalli <davide.sangalli at gmail.com>wrote: > Dear Forum, > > I tried to use the ph code in order to compute Born effective charges > for a spin-polarized system. > The results I've obtained from the "zue" and the "zeu" methods are > different. > > The values for the Fe atom in one case are positive and in the other are > negative. > I've used the version of the code from the cvs repository > (which was working properly for a non-polarized system.) > > Any suggestion? > Attached the output of the two calculations and of the pwscf run. > > Thank you and best regards, > Davide > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110324/39a71531/attachment.htm
