"branch resolved phonon DOS" can help to study the contribution of particular mode to (phonon derived) materials properties (e.g. vibration energy, internal energy, etc. ). Regards, Amit N. Harode
On Tue, 01 Jun 2010 11:36:58 +0530 wrote >ando also (forgive my ignorance): what's the use of "branch resolved phonon >DOS"'s?Stefano B On May 31, 2010, at 6:13 PM, Eyvaz Isaev wrote:Hi Paolo, Sorry for the confusing note I have written. You are right, now QHA in QE v.4.2. In fact, I was talking about the possibility for branch-resolved phonon DOS, that is not included in the current version of QHA. But you know I am going top upgrade it (QHA), so i will include it, too. One reason for not including of this option was that I had no data (and do not have) to compare. Bests, Eyvaz. --- On Mon, 5/31/10, Paolo Giannozzi wrote: From: Paolo Giannozzi Subject: Re: [Pw_forum] Is it possible to calculate the phonon dos for each branch? To: "PWSCF Forum" Date: Monday, May 31, 2010, 6:26 PM Eyvaz Isaev wrote: No. But, in fact, it can be done using QHA, though it is not included in its current version. v.4.2 of QE includes QHA, as far as I know P. -- Paolo Giannozzi, Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ---Stefano Baroni - SISSA&DEMOCRITOS National Simulation Center - Triestehttp://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'tsend me MS Word or PowerPoint attachmentsWhy? See:http://www.gnu.org/philosophy/no-word-attachments.html _______________________________________________ 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/20100601/d62b42fa/attachment.htm
