Dear Dr. Mitsuaki Kawamura, Thank you! How can I run lambda.x in optimized tetrahedron method? Since in this method, no .inp_lambda.xx file is not generated. So how can I calculate projected dos, as matdyn.x gives total dos?
On Sat, Feb 3, 2018 at 10:27 PM Mitsuaki Kawamura < [email protected]> wrote: > Dear Dr. Enamul Haque > > Please use matdyn.x to compute the Eliashberg function. > > 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: [email protected] [mailto:[email protected]] On > Behalf Of Enamul Haque > Sent: Saturday, February 3, 2018 2:21 AM > To: [email protected] > Subject: Re: [Pw_forum] phonon dispersion by using optimized tetrahedron > method > > Dear Dr. Mitsuaki Kawamura, > > Thank you for information! I have found that with non-shifted q-point, > alpha2f gives the error, cannot locate k-point, in optimized tetrahedron > method. Other calculation is ok. Please inform me how can I solve it! > > Best regards > Enamul Haque > > On Thu, Feb 1, 2018 at 9:51 PM Mitsuaki Kawamura <mailto: > [email protected]> wrote: > 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: mailto:[email protected] [mailto:mailto: > [email protected]] On Behalf Of Enamul Haque > Sent: Thursday, February 1, 2018 11:51 PM > To: mailto:[email protected] > 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:mailto: > [email protected]> 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:mailto:[email protected] > ------------------------------------------------------ > > From: mailto:mailto:[email protected] [mailto:mailto:mailto: > mailto:[email protected]] On Behalf Of Enamul Haque > Sent: Thursday, February 1, 2018 8:33 PM > To: mailto:mailto:[email protected] > 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:mailto:[email protected]:mailto:mailto:[email protected] > > > > _______________________________________________ > Pw_forum mailing list > mailto:mailto:[email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > mailto:[email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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