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

[Yamit]

"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 pensée - 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://lists.quantum-espresso.org/pipermail/users/attachments/20100601/d62b42fa/attachment.html>