[Pw_forum] Is it possible to calculate the phonon dos for each branch?
baroni at sissa.it
Tue Jun 1 08:08:56 CEST 2010
ando also (forgive my ignorance): what's the use of "branch resolved phonon DOS"'s?
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.
> --- On Mon, 5/31/10, Paolo Giannozzi <giannozz at democritos.it> wrote:
>> From: Paolo Giannozzi <giannozz at democritos.it>
>> Subject: Re: [Pw_forum] Is it possible to calculate the phonon dos for each branch?
>> To: "PWSCF Forum" <pw_forum at pwscf.org>
>> 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
>> Paolo Giannozzi, Democritos and University of Udine, Italy
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Pw_forum mailing list
> Pw_forum at pwscf.org
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users