Dear Paolo, Fantastic! Now it is looking very good indeed. I think matdyn.x also needed re-compiling with those 2 fixes.
Many thanks, -Ante ________________________________________ From: Paolo Giannozzi [[email protected]] Sent: Wednesday, October 29, 2008 11:47 PM To: PWSCF Forum Cc: Serge Nakhmanson; Ante Bilic Subject: Re: [Pw_forum] phonon dispersion jagged 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 This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
