[Pw_forum] Phonon computation related problem

Yue-Wen Fang yuewen.fang at gmail.com
Wed Feb 14 04:48:34 CET 2018

Regarding to your computational source, such a big system with defects
could be hard to be computed by quantum espresso directly. Even if you can
compute it, the convergence test is also a problem.

Since you don't show the calculation details in your post, it's not easy
for other qe users to give comments on your calculations straightforward.

Three rough suggestions to your studied case:

1. Using quantum espresso with phonopy developed by Prof. Atsushi Togo.
(see https://atztogo.github.io/phonopy/pwscf.html)
2. Using VASP with phonopy (vasp could be more efficient and doable, but it
needs your further test)
3. Please take care of the convergence in your phonon calculations.


2018-02-14 3:10 GMT+09:00 Anindya Bose <anindya at iiita.ac.in>:

> Dear Qe Experts,
> I am performing a phonon calculation of a Graphene 5*5
> supercell(consisting defects) with 32 processors but it is taking too much
> time and the predicted time of computation can be endless.Is there any
> other way to do such phonon calculation where all the phonon modes can be
> computed parallely so that the computation time will be minimized.The
> supercell having 150 phonon modes.Is there any way out.Please help.
> Thanks and regards,
> Anindya Bose,
> Research Fellow,
> IIIT Allahabad
> _______________________________________________
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Yue-Wen FANG, PhD
Kyoto University, Japan
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