Hello Paolo, thanks for answering On Fri, Sep 24, 2010 at 6:48 PM, Paolo Giannozzi <giannozz at democritos.it> wrote: > > On Sep 24, 2010, at 10:50 , matthieu verstraete wrote: > >> (Paolo Giannozzi was recommending going back to v.1.x, > > I beg your pardon? when did I recommand anything like > this? this was in an old post in the pw_forum archives. I found but few more recent posts about d3, so imagined it might still be appropriate. This is obviously not the desirable path. http://www.democritos.it/pipermail/pw_forum/2003-June/000339.html
> The first error you get means that there is nothing in the > input data. Try "-inp input-file" in the parallel case this is what I do (mandatory for all q-e executables in IBM batch jobs). In sequential (when input reading _does_ work) I just use d3.x < i.d3 pw.x and ph.x have no problems with the -inp directives. Don't know why d3 does. > For the second: try example 14 first I did this of course. On my linux box it works fine. On IBM it's much more pain because the parallel executable can not be launched from the command line. I don't expect qualitative differences. My input is directly copied from example14 - one possible difference is that it's a metal (antimony) instead of silicon, but I still haven't managed to find out what the davcio error is due to. cheers Matthieu > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Prof. Matthieu Verstraete Universite de Li?ge Institut de Physique, Bat. B5, 3/7 All?e du 6 aout, 17 B- 4000 Sart Tilman, Li?ge Belgium Associate member European Theoretical Spectroscopy Facility (ETSF http://www.etsf.eu) Phone : +32 4 366 90 17 Fax?? : +32 4 366 36 29 Mail : matthieu.verstraete at ulg.ac.be ? ? ? ? ? matthieu.jean.verstraete at gmail.com
