Note you can converge to different limits depending on direction, so a
discontinuity in a plot where the direction changes angle is possible. Nicola
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On 14 Nov 2018, at 09:29, Lorenzo Paulatto <paul...@gmail.com> wrote:
>> I found that optical branches are not continuous at gamma point (See figure
>> below). I guess this is becasue the wrong LO-TO spiliting relation I got.
>> How can I check it?
>
> It is definitely because of LO-TO splitting, if it is wrong or not, well you
> can check how it converges with k-points. Dielectric constants and effective
> charges can be VERY slow to converge with k-points. Just repeat the phonon
> calculation at Gamma, no need to redo all the grid each time.
>
> Or if you think the should be no LO-TO splitting at all (typically because of
> doping), just edit the first dyn matrix file (the one at gamma, i.e. dyn1)
> and remove all the section about epsilon and zeu, from
> "Dielectric Tensor:"
> included, down to
> "Diagonalizing the dynamical matrix"
> excluded.
>
> hth
>
>
> --
> Lorenzo Paulatto - Paris
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