[Pw_forum] BEC from DFPT
yccheng.nju at gmail.com
Sat Feb 4 09:51:38 CET 2012
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 Сергей Николаев <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?
> Sergey Nikolaev
> Department of theoretical physics and applied mathematics
> Ural Federal University
> Yekaterinburg, Russia
> Pw_forum mailing list
> Pw_forum at pwscf.org
Y. C. Cheng
Department of Physics
P. R. China
Email: yccheng.nju at gmail.com
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