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 & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130212/109d11c7/attachment.html
