Dear Mayanka, is this a polar material? If so, the violation of the ASR may be justified by the use of too coarse a k-point mesh. Please, provide more details on the system and the calculations you are doing.
SB On Jul 1, 2011, at 6:17 AM, mayank gupta wrote: > Dear All > I have a query ragrdin phonon calculations at q=0. When I performed > the phonon caclualtion at q=0, we didn't get zero enrgy for acoustic > branches, however they can be set to zero by using acoustic/ crystal > sum rules. My question is if the zone center acoustic braches values > are too large (4 THz) even we have implemented very high convergence, > it is ok to apply ASR. > > Thanks > > -- > 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/20110701/3462acf9/attachment.htm
