[QE-users] Partial phonon density of states

[Mitsuaki Kawamura]

Dear Amreen.

Hello,

Very recently, I added the function to compute partial phonon DOS into matdyn.x
The patch file can be found here.
https://gitlab.com/QEF/q-e/commit/94c6e16d1ece59ee7353dc0caecc263e538da1de.diff
You can apply this as follows at the QE top directory:
$ wget https://gitlab.com/QEF/q-e/commit/94c6e16d1ece59ee7353dc0caecc263e538da1de.diff
$ patch -p1 < 94c6e16d1ece59ee7353dc0caecc263e538da1de.diff
$ make ph

By the way, from your e-mail, I think the contribution from each atom to the specific soft mode is more important than the phonon PDOS.

Best regards,
Mitsuaki Kawamura

--
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Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization Laboratory
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : mkawamura at issp.u-tokyo.ac.jp
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From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Amreen Bano
Sent: Friday, March 9, 2018 8:56 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Partial phonon density of states

Dear all, 

I have performed phonon calculation of half hesler compound under different strains.  I am getting negative frequencies at 20% strain. I want to check the contribution of each atom of the material in the phonon curve for which I need to calculate phonon dos. Can someone help me in this issue.  How we can perform calculation of partial phonon dos in quantum espresso.
Any help will be useful.
Thanks in advance. 

Best regards,
Amreen.