Re: [QE-users] Phonon Density of States by atomic type

, August 4, 2020 1:54 AM *To:* users@lists.quantum-espresso.org *Subject:* Re: [QE-users] Phonon Density of States by atomic type That's weird I just checked the 6.5, the printout of atomic projected dos is there have a look at matdyn.f90 at line 762 you should have IF (ionode) WRITE (2

Re: [QE-users] Phonon Density of States by atomic type

, August 4, 2020 1:54 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Phonon Density of States by atomic type That's weird I just checked the 6.5, the printout of atomic projected dos is there have a look at matdyn.f90 at line 762 you should have IF (ionode) WRITE (2

Re: [QE-users] Phonon Density of States by atomic type

*To:* Quantum ESPRESSO users Forum *Subject:* Re: [QE-users] Phonon Density of States by atomic type Professor Marzari, I had generally followed the process of pw.x -> ph.x -> q2r.x ->Matdyn.x(dos)/matdyn.x(dispersion) -> plot.  I am assuming that is what you mean by interpolat

Re: [QE-users] Phonon Density of States by atomic type

disciplinary Materials Science Vanderbilt University *From:* Nicola Marzari *Sent:* Monday, August 3, 2020 1:03 PM *To:* Quantum ESPRESSO users Forum ; Baer, Bradly *Subject:* Re: [QE-users] Phonon Density of States by atomi

Re: [QE-users] Phonon Density of States by atomic type

okyo.ac.jp -- From: users On Behalf Of Baer, Bradly Sent: Tuesday, August 4, 2020 7:13 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Phonon Density of States by atomic type Actually, I just found this message in the mailing list archive.  I

Re: [QE-users] Phonon Density of States by atomic type

ESPRESSO users Forum Subject: Re: [QE-users] Phonon Density of States by atomic type Professor Marzari, I had generally followed the process of pw.x -> ph.x -> q2r.x ->Matdyn.x(dos)/matdyn.x(dispersion) -> plot. I am assuming that is what you mean by interpolating to build the DOS my

Re: [QE-users] Phonon Density of States by atomic type

Sent: Monday, August 3, 2020 1:03 PM To: Quantum ESPRESSO users Forum ; Baer, Bradly Subject: Re: [QE-users] Phonon Density of States by atomic type On 03/08/2020 18:39, Baer, Bradly wrote: > Hello, > > I was consulting the reference materials on materialsproject.org > <https://nam0

Re: [QE-users] Phonon Density of States by atomic type

dly Subject: Re: [QE-users] Phonon Density of States by atomic type On 03/08/2020 18:39, Baer, Bradly wrote: > Hello, > > I was consulting the reference materials on materialsproject.org > <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaterialsproject.org%2Fmateri

Re: [QE-users] Phonon Density of States by atomic type

Hi I was also surprised to discover it.  Matdyn.x prints all the projected  phononic dos in the dos files, they are the columns on the right of the total dos. Pietro Il 8/3/2020 8:03 PM, Nicola Marzari ha scritto: On 03/08/2020 18:39, Baer, Bradly wrote: Hello, I was consulting the

Re: [QE-users] Phonon Density of States by atomic type

On 03/08/2020 18:39, Baer, Bradly wrote: Hello, I was consulting the reference materials on materialsproject.org  for a semiconductor. In the section on phonon results, they had the phonon density of states plotted with the contributions of

[QE-users] Phonon Density of States by atomic type

Hello, I was consulting the reference materials on materialsproject.org for a semiconductor. In the section on phonon results, they had the phonon density of states plotted with the contributions of each type of atom as well as the total DOS.