Dear Eyvaz, Is your option conceptually different from this commit: http://www.democritos.it:8888/O-sesame/chngview?cn=5136
"Added new input variables (iq1, iq2, iq3) to the PH code such that it is now possible to run the PH code for just one k point out of the full dispersion grid (specified by nq1, nq2, nq3). This way there is no need to run PW with 'phonon' first for a non-Gamma k point, and perhaps, there are some other positive (or negative?) effects that I am not aware of." ? Kostya --- Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: > Dear developers, > > As I am mostly involved in phonon calculations and I > have either not very good computers or time > limitation per job on supercomputers I have an access > I introduced some changes to phonon programs so that > now one can specify iq_start and iq_end keywords in > ph.in file to calculate phonons for a given set of > q-points from dyn0-file. > > If this sounds interesting I can send these modified > files. > > Bests, > Eyvaz > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & > Alloys, Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping > University, Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
