[Pw_forum] Phonon computation related problem

[Anindya Bose]

Dear Sir,
As per the instruction Qe phonopy is only supported for ibrav=0 type
crystal structure but for my case it is hexagonal(ibrav=4),can anything be
done here using phonopy?

Thanks and regards,
Anindya Bose

On Wednesday, February 14, 2018, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> 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.
> Bests
> Fang
> 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
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
>
------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD
> Kyoto University, Japan
>
>
>
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