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

[Lorenzo Paulatto]

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