[QE-users] Vibration calculation using ph.x

[Lorenzo Paulatto]

Computing phonons via DFPT for a system with a lots of atoms takes a lot of time. As long as you are only interested in the Gamma point, it may be faster to do a froze-phonons calculation with a code such as PHON, phonopy or fd.x (they are all sort of difficult to use, but not as difficult as solving a quantum harmonic oscillator with pen and paper)

--
Lorenzo Paulatto - Paris
On Apr 23 2021, at 4:59 pm, Rutika Savaliya <rutika.savaliya at mail.mcgill.ca> wrote:
>
> Hello users,
>
>
>
> As a part of my project, I need to calculate the vibration for the slab I prepared. I am calculating the vibrations by using ph.x along with pw.x relaxation of the slab. The issue is it is taking a lot of time. Due to the size of slab, I am running my calculation on cloud server. It almost took 3 days and then it ended abruptly. I am sharing my input file for your review and if you could suggest me if I made a mistake anywhere.
>
> My ph.x input file is as follow and have attached my pw.x input file.
>
> Vibration of the slab
>
> &INPUTPH
> prefix='Slab',
> outdir='tmp_DIR',
> asr=.true.,
> trans=.true.,
> fildyn='slab.dyn',
> /
> 0.0 0.0 0.0
>
>
> Please suggest me if there is another way to find the vibrations.
> Thank You
>
> Regards,
> Rutika
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210423/7b0aebb3/attachment.html>