it may depend on a Kohn anomaly (which are particularly sensitive to k-point sampling) SB
On Aug 9, 2011, at 9:24 AM, mayank gupta 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 --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/0112875e/attachment.htm
