Re: [Phonopy-users] question on band calculations

[Atsushi T. <atz...@gm...>]

A point we should consider is that commensurate points corresponding
to choice of supercell have no correction. This can be used as a
constraint and If we can make a reasonable interpolation, it may be
OK. But I think Fourier interpolation can be always the first choice.
Other interpolations are of course fine if it gives us reasonable
results. It's just an interpolation. Linear tetrahedron method is
usually useful for integration, so probably just for interpolating
correction for frequencies, it may not be very powerful.

Togo

On Fri, Jan 29, 2016 at 9:12 AM, Giuseppe Romano
<giu...@gm...> wrote:
> Dear All,
>
> what is the approach in phonopy to calculate smooth phonon dispersion at
> arbitrary wave vector when the non-analytical contribution is *not*
> included? Is the method described in [J. Phys.: Condens. Matter. 22, 202201
> (2010)] used anyway?
>
> I would use simply the tetrahedron method for interpolating linearly the
> frequencies within the B.Z.. Any thoughts?
>
> thanks,
>
> --
> Giuseppe
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...