[Pw_forum] electrical polarization calculations for non-collinear magnetism
yanxunwang2008 at gmail.com
Sun Mar 29 05:21:34 CEST 2009
Thank you for your reply, your comment is very useful to me. I shall
have a try to change some part of the code 'bp_c_phase.f90' to include the
2009/3/28 Paolo Giannozzi <giannozz at democritos.it>
> On Mar 28, 2009, at 6:25 , Xun-Wang Yan wrote:
> > nspin=1 and nspin=2 cases is supported, there is not
> > noncolin=.true. case.
> > how to modify the bp_c_phase.f90 to include the noncolin=.true.
> > case for electric
> > polarization calculation?
> I know nothing about polarization and noncolinear calculations, but
> what you need in a polarization calculation is a sequence of scalar
> between electronic states at different k-points. In the case of
> calculations, electronic states are spinors and are expanded into plane
> waves with both spin-up and spin-down components. Coefficients 1 to npw
> are for spin-up plane waves, coefficients npwx+1 to npwx+npw are for
> spin-down plane waves. Scalar products are summed over the two sets.
> Paolo Giannozzi, Democritos and University of Udine, Italy
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