[Pw_forum] Born effective charges in spin polarized systems

[Srijan Kumar Saha]

 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://lists.quantum-espresso.org/pipermail/users/attachments/20110324/39a71531/attachment.html>