[Pw_forum] ph.x: Avoiding the recalculation of the band structure in distributed phonon dispersion jobs

[Lorenzo Paulatto]

On 11 February 2013 19:30, Karttunen Antti <antti.j.karttunen at jyu.fi> wrote:

> We would really appreciate any comments or ideas on how to avoid the
> overhead from the band structure calculations in the above scenario.
>
>
The old phonon code (until 4.1 from a very superficial search I just did)
used to, or at least could, work like that: you had to perform a nscf pw.x
calculation with a special option and than then ph.x calculation, and keep
repeating the two steps for every 1-point.

I'm not sure if there is any overlap between the ph.x version that do not
do the nscf calculation themselves and those that contain the irrep
parallelism, but it may be possible to recompose the 2.

bests



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
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