[QE-users] [SPAM] phonon band projection on atom

[Lorenzo Paulatto]

I've added an example on how to do the plot in the MgO example of the D3Q code, note that it is not necessary to use any of the "anharmonic" features.

You will find it here:
https://github.com/anharmonic/d3q/tree/main/Examples/MgO (https://link.getmailspring.com/link/4A29D35F-ED88-40F5-B280-31970FED7B49@getmailspring.com/0?redirect=https%3A%2F%2Fgithub.com%2Fanharmonic%2Fd3q%2Ftree%2Fmain%2FExamples%2FMgO&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
i.e. you can get the phonon dispersion using d3_r2q.x and d3_q2r.x as shown in the script, than plot the projected dispersion using the plot-projected.gp script for gnuplot. This is actually the most tricky part, it may require some thinking especially if you have more that 2 species.
It should work without any code modification with the d3_q2r.x and d3_r2q.x codes that are included in QE 6.8
hth
--
Lorenzo Paulatto - Paris
On Aug 12 2021, at 10:50 am, 526587466 at qq.com wrote:
>
> Thank you Dr. Paulatto.
>
> Look forward to your examples. It is great if you can share them and send them to the email: 526587466 at qq.com.
>
> Thank you so much. Have a nice day.
>
> Best,
>
> Roc
>
> > From: Lorenzo Paulatto (https://link.getmailspring.com/link/4A29D35F-ED88-40F5-B280-31970FED7B49@getmailspring.com/1?redirect=mailto%3Apaulatz%40gmail.com&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
> > Date: 2021-08-12 16:23
> > To: 526587466 (https://link.getmailspring.com/link/4A29D35F-ED88-40F5-B280-31970FED7B49@getmailspring.com/2?redirect=mailto%3A526587466%40qq.com&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D); Quantum ESPRESSO users Forum (https://link.getmailspring.com/link/4A29D35F-ED88-40F5-B280-31970FED7B49@getmailspring.com/3?redirect=mailto%3Ausers%40lists.quantum-espresso.org&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
> > Subject: Re: [QE-users] [SPAM] phonon band projection on atom
> >
> >
> > I think there is an option in matdyn to do it, at least for the PhDOS, check the header of matdyn.f90 for sine documentation. I've also implemented it in the d3_r2q.x, I've not documented it anywhere yet, I think, but I may provide an example if interested
> >
> > --
> > Lorenzo Paulatto
> >
> >
> >
> > On Wed, Aug 11, 2021, 16:19 526587466--- via users <users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)> wrote:
> > > Dear Sir,
> > >
> > > How to obtain the phonon band projected on each atom by QE 6.6 ?
> > >
> > >
> > > Thanks.
> > >
> > > Best regards,
> > >
> > > Roc
> > >
> > > _______________________________________________
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> >
> >
> >
>

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