Dear Paolo, I did a very quick test. Yes, now the problem is fixed and the dispersion curves are smooth again.
Thank you and, I guess, thanks to Andrea as well, S. Paolo Giannozzi wrote: > > On Oct 28, 2008, at 12:46 , Ante Bilic wrote: > >> The calculated dispersion curves were in very good agreement >> with those in the literature, except they look shockingly ugly! For >> some reason they are not smooth, but rather jagged. > > are you by any chance running a version later than July 1st (v.4.0.1 > and later)? I am afraid that a change I recently made: > http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/PH/rigid.f90 > in order to fix a possible bug and to speedup calculations obeyed the > "bug sum rule", i.e. one bug fixed, one new bug added (thanks to > Andrea Dal Corso for noticing this). Please change the two > instructions at lines 92 and 124 of file PH/rigid.f90: > if (geg > 0.0 .and. geg < gmax ) then > into > if (geg > 0.0 .and. geg/alph/4.0_DP < gmax ) then > recompile q2r.x, re-run the "q2r.x" part, report if this fixes your (and > Serge's) problem > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > -- ********************************************************* Serge M. Nakhmanson phone: (630) 252-5205 Assistant Scientist fax: (630) 252-4798 MSD-212, Rm. C-224 Argonne National Laboratory 9700 S. Cass Ave. Argonne, IL 60439 *********************************************************
