[QE-users] Calculating phonon dispersions with the tetrahedron method

[Tenney, Craig Michael]

Thank you for the quick response.


But wouldn't  lshift_q = .false. cause problems with the optimized tetrahedron method?


- Craig Tenney

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mitsuaki Kawamura <mkawamura at issp.u-tokyo.ac.jp>
Sent: Wednesday, March 14, 2018 1:11:44 AM
To: 'Quantum Espresso users Forum'
Subject: Re: [QE-users] Calculating phonon dispersions with the tetrahedron method

Dear Craig

Hello,

Please specify
lshift_q = .False.
in the ph.x input.

Best regards,
Mitsuaki Kwamura

--
------------------------------------------------------
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
------------------------------------------------------

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Tenney,
Craig Michael
Sent: Wednesday, March 14, 2018 7:23 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Calculating phonon dispersions with the tetrahedron
method

Dear Users,

When using the new tetrahedron method for electron-phonon calculations, you
get the message:

"Because shifted q grid is used, q2r will not work !"

To calculate phonon dispersions, one usually uses the .fc and .freq files
produced by  q2r.x and matdyn.x.

Is there any other options to get dispersions using the tetrahedron method?

Other then the two options of rerunning the electron-phonon calculations
with out the tetrahedron method, or attempting ones own dispersion.

Thank you,

----
Craig Tenney
Graduate Student
Washington State University
mailto:craig.tenney at wsu.edu

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