I think you can try to reduce the alpha_mix(1), 0.7 by default, for a better convergency~ P.S.: This suggestion was original from by Prof. Isaev, and it works well in a lot of cases.
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-09 15:24:17,"mayank gupta" <mayankaditya at gmail.com> wrote: >Dear all > > >I am doing phonon calculation of a magnetic system, have not included >any magnetic interaction on it. I am calculating phonon at 2x2x2 mesh >(6 q points). I got the phonon frequency +ve at 5 q point while at >one q point it is negative. I have check this with 24 x24x24 k point >and with very high ecut and observed this particular phonon mode >doesn't converge with k point while rest is converged. is it because >of not taking in to account the magnetic part or something else. > > > >-- >Mayank > >BHABHA ATOMIC RESEARCH CENTER >MUMBAI, INDIA >Office: 022-25595606 >Home: 9920397437 / 9869834437 >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/f25e0307/attachment.htm