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 -- ------------------------------------------------------ Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute for Solid State Physics, Kashiwa, Japan e-mail : [email protected] ------------------------------------------------------ From: users <[email protected]> On Behalf Of Amreen Bano Sent: Friday, March 9, 2018 8:56 PM To: [email protected] 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. _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
