[Pw_forum] BEC from DFPT
giannozz at democritos.it
Wed Feb 1 18:42:09 CET 2012
On Tue, 2012-01-31 at 13:27 +0400, Сергей Николаев wrote:
> 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.
in that case, if you comment out the check, it should work.
There are various ways to specify occupation numbers in
spin-polarized systems, if you know the final answer. Not
sure which ones are accepted by the phonon codde
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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