[Q-e-developers] Fwd: Partial Phonon Density of States per element

[Timrov Iurii]

Dear Paolo,


I have discussed with Matteo and he told me that his collaborator used phonon_dos.x (to calculate phonon DOS and atom projected phonon DOS) from the QHA package. Maybe Rodrigo can try it out.


Best regards,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

________________________________
From: q-e-developers-bounces at qe-forge.org <q-e-developers-bounces at qe-forge.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Thursday, September 29, 2016 10:12 PM
To: General discussion list for Quantum ESPRESSO developers
Subject: [Q-e-developers] Fwd: Partial Phonon Density of States per element

Does anybody know the state of the art (if any) of projected phonon dos? Paolo
---------- Forwarded message ----------
From: Rodrigo E. Menchón <menchon at ifir-conicet.gov.ar<mailto:menchon at ifir-conicet.gov.ar>>
Date: Thu, Sep 29, 2016 at 8:24 PM
Subject: Partial Phonon Density of States per element
To: paolo.giannozzi at uniud.it<mailto:paolo.giannozzi at uniud.it>


Dear Mr. Giannozzi,
My name is Rodrigo Menchón. I am a PhD in Physics student from Rosario, Argentina. I attended to the Quantum Espresso Spring School 2015 held at Córdoba, Argentina. It was a wonderful experience to me.
I was wondering whether you would be so kind as to answer my following question:
Is it possible to use Quantum Espresso to obtain frequency dispersion partial projected phonon density of states plots for each kind of atom in a simulation?
I was able to find a previous answer from 2004<http://qe-forge.org/pipermail/pw_forum/2004-April/075588.html>, but perhaps nowadays this has been implemented.
Thank you very much.
I am looking forward to your response.
Yours sincerely,
Rodrigo Menchón


--
Rodrigo Ezequiel Menchón
IFIR - Instituto de Física Rosario
Bv. 27 de Febrero 210 bis
Rosario, Santa Fe, Argentina





--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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