Dear Dr. Enamul Haque Sorry, q2r.x does not work on the shifted q-grid. Please use the regular (unshifted) grid.
Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Enamul Haque Sent: Thursday, February 1, 2018 11:51 PM To: pw_forum@pwscf.org Subject: Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method Dear Dr. Mitsuaki Kawamura, Thank you for your great information. Can you please tell me, how to do so? Basically, after calculation of dynamical matrix, then can I run q2r in the 6.2.1 version? I use q-shift, then q2r does not work, you know this. Please tell me details Best regards Enamul Haque On Thu, Feb 1, 2018 at 8:07 PM Mitsuaki Kawamura <mailto:mkawam...@issp.u-tokyo.ac.jp> wrote: Dear Dr. Enamul Haque Hello, QE v 6.2.1 supports the calculation of the phonon dispersion interpolated from the result of DFPT with the optimized tetrahedron method. 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 : mailto:mkawam...@issp.u-tokyo.ac.jp ------------------------------------------------------ From: mailto:pw_forum-boun...@pwscf.org [mailto:mailto:pw_forum-boun...@pwscf.org] On Behalf Of Enamul Haque Sent: Thursday, February 1, 2018 8:33 PM To: mailto:pw_forum@pwscf.org Subject: [Pw_forum] phonon dispersion by using optimized tetrahedron method Dear PWSCF users I am very interested to calculated the e-ph constant by using both tetrahedron and interpolated method. I can do both task. The problem is that I cannot calculate the phonon dispersion by using tetrahedron method, and I do not find any source to solve this, although I can do this by using interpolated method. Since q2r code does not work in tetrahedron method, how can I run matdyn? It would be a great pleasure for me if you help me in this regard. Thank you for your time! Best Regards, Enamul Haque Dept. of physics MBSTU Bangladesh +8801933664380 mailto:mailto:enamul@mailaps.orgmailto:mailto:a...@gmail.com _______________________________________________ Pw_forum mailing list mailto:Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
