[Pw_forum] Is it possible to calculate the phonon dos for each branch?

[Stefano Baroni]

hmmmhh!

On Jun 1, 2010, at 1:13 PM, Yamit wrote:

> "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
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> ---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 pensée - Jean Piaget
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---
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 pensée - 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







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