Dear Kostya, I apologize, I did not understand the meaning of these variables you introduced. Can you please give more insight for these variables?
What I did, in fact, very simple and hopefully, simple for users. I.e. one can restart dynamical matrix calculations from an interrupted q-point or for selected q-points from dyn0. In this way one can choose iq_start=5 as example, but it is possible to calculate dynamical matrices for selected q-points using iq_start=3 and iq_end=7. Of course, one can "parallelize" dynamical matrix calculations in this way. Of course, I am aware of iq_start keyword in PH, but supercomputers I use prefer saving temporary files in local/scratch directories (which then will be cleaned). That was a reason why I decided to modify the code. Bests, Eyvaz. --- Konstantin Kudin <konstantin_kudin at yahoo.com> wrote: > 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 > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ------------------------------------------------------------------- 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
