Dear Craig lshift_q = .false. does not cause any problems for the optimized tetrahedron method. This option is for the connection to alpha2f.x program.
Best regards, Mitsuaki Kawamura From: users <[email protected]> On Behalf Of Tenney, Craig Michael Sent: Thursday, March 15, 2018 5:31 AM To: 'Quantum Espresso users Forum' <[email protected]> Subject: Re: [QE-users] Calculating phonon dispersions with the tetrahedron method Thank you for the quick response. But wouldn't lshift_q = .false. cause problems with the optimized tetrahedron method? - Craig Tenney ________________________________________ From: users <mailto:[email protected]> on behalf of Mitsuaki Kawamura <mailto:[email protected]> 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 : mailto:[email protected] ------------------------------------------------------ From: users <mailto:[email protected]> On Behalf Of Tenney, Craig Michael Sent: Wednesday, March 14, 2018 7:23 AM To: mailto:[email protected] 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:[email protected] _______________________________________________ users mailing list mailto:[email protected] https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despress o.org_mailman_listinfo_users&d=DwIFAw&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQ b-Je7sw&r=gbdlMz8GzJql20mbWGs4cdlKjdeKSVZwhB9XWHNud7E&m=71_5s6TLWfm4OHHp1KX2 Dt1hrlPFaSwinU0aysdx10c&s=OZ43pZUp8tGOqto6gJzmA2SsztMbRQKhDYsUKFQqQMI&e= _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
