Well, most likely, low symmetry comes from inconsistent CELL_PARAMETERS which are limited by 5 digits, and the ATOMIC_POSITIONS angstrom defined with more digits. As it is known in QE atomic positions are equivalent with the tolerance of 1.d-6 (i.e. 6 digits). To me, the use of "crystal" is more safe.
>degauss=0.000073498 How could you obtain such kind "exact" broadening width? > conv_thr = 1.0d-5 Too high threshold, default is 1.d-6. 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 --- On Tue, 8/11/09, Bipul Rakshit <bipulrr at gmail.com> wrote: > From: Bipul Rakshit <bipulrr at gmail.com> > Subject: [Pw_forum] Doubt in Phonon calculations > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Tuesday, August 11, 2009, 4:48 PM > Dear PWSCF users, > I am doing phonon of LaMnO3, which is having 20 atoms in > the unit cell (After finishing the electronic part) > I am just calculating the phonon at Gamma point > for this compound. I have send the relevant input files > also. > > My doubt is if you see the O/P of phonon (phonon.out) file, > it seems it is going to calculate all the 60 modes. > But as far as I know at gamma atleast few modes are > degenerate and acoustic is zero. > > So kindly look at the input files and tell the possible > error > > regards > -- > Dr. Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > > > -----Inline Attachment Follows----- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
