[QE-users] How to plot phonon band structure with LO-TO splitting

[Dr. K. C. Bhamu]

Thank you very much Dear Lorenzo.
I will do it.

Regards
Bhamu


On Mon, Nov 4, 2019 at 2:15 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> you can just edit by hand the dyn1 file and remove the dielectric
> constants and effective charges, then rerun q2r
>
> regards
>
> On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote:
> > Dear Lorenzo,
> >
> > My motive is to plot phonon band structure with and without LO-TO
> > splitting in a single plot and I would run (may be  wrong but giving it
> > a try)two separate gamma calculation one with epsil=.false. and other
> > with .true.for this.
> >
> > If you have any previous experiencethen you can save my computational
> time.
> >
> > regards
> > Bhamu
> >
> >
> > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <paulatz at gmail.com
> > <mailto:paulatz at gmail.com>> wrote:
> >
> >     > Could someone please guide me how to plot phonon band structure
> with the
> >     > LO-TO splitting?
> >
> >     LO-TO splitting is automatically included if you do the phonon
> >     calculation for an insulator (i.e. no smearing in pw.x)
> >
> >     kind regards
> >
> >     --
> >     Lorenzo Paulatto - Paris
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>
> --
> Lorenzo Paulatto - Paris
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