Many thanks. Yangzheng On Thu, Sep 4, 2014 at 12:43 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> >From the Doc/release-notes file: > === > Fixed in 5.0.3 version: > [...] > * PHonon: restart with convt=.true. was not working with PAW > * PHonon: in matdyn.x, displacement patterns were no longer correct > if eigenvectors of the dynamical matrix were also written to file > * PHonon: compatibility with files produced by previous releases > was broken if pools were used > * VERY NASTY PHonon bug: symmetry Sq=-q+G introduced in v.5.0.2 > could lead to bad phonons in some cases and has been disabled > * PHonon: effective charges eu + PAW were not accurate with pools; > effective charges eu + US PP + spin-orbit nonmagnetic were not > working in parallel. > > I guess the "VERY NASTY PHonon bug" is the one you encountered. > V.5.0.3 is very similar to v.5.0.2 so it shouldn't be difficult > to adapt your codes built upon v.5.0.2 > > P. > > On Thu, 2014-09-04 at 11:57 -0400, Lin, Yangzheng wrote: > > Dear all QE users, > > > > Although phonon-5.1 is available now, I have to use phonon-5.0.2 for > > some other codes I am using were built on phonon-5.0.2. > > > > Recently I found some problem that phonon-5.0.2 did not give the same > > phonon frequencies as phonon-5.1 for some q points of my system. The > > difference is big. For example, > > > > Phonon-5.1 gave > > q = ( 0.000000000 0.000000000 0.053115094 ) > > > ************************************************************************** > > freq ( 1) = 3.205949 [THz] = 106.938946 [cm-1] > > but Phonon-5.0.2 gave > > q = ( 0.000000000 0.000000000 0.053115094 ) > > > ************************************************************************** > > omega( 1) = -7.856216 [THz] = -262.055171 [cm-1] > > > > I found some codes in phonon-5.0.2 were modified by phonon-5.1 in > > subroutine smallg_q (xq, modenum, at, bg, nrot, s, ftau, sym, minus_q) > > > > phonon-5.0.2 used > > if (.not.minus_q) then > > raq = - raq > > minus_q = eqvect (raq, aq, zero, accep) > > endif > > > > phonon-5.1 modified it as > > if (sym(irot).and..not.minus_q) then > > raq = - raq > > minus_q = eqvect (raq, aq, zero, accep) > > endif > > > > So I did this modification in phonon-5.0.2 and the modified > > phonon-5.0.2 gave the same phonon frequencies as those from phonon-5.1 > > for the same q point. > > > > Since I have to continue use phonon-5.0.2 now, my question is does > > anyone of you know if there were some other problems found in > > phonon-5.0.2? Thanks. > > > > Sincerely, > > Yangzheng Lin > > Postdoctoral Associate > > Geophysical Laboratory, Carnegie Institution for Science > > 5251 Broad Branch Rd. NW, Washington, DC 20015, USA > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Yangzheng Lin Postdoctoral Associate Geophysical Laboratory, Carnegie Institution for Science 5251 Broad Branch Rd. NW, Washington, DC 20015, USA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140904/aa4ed6bf/attachment.html
