[Pw_forum] phonon dispersion by using optimized tetrahedron method

[Enamul Haque]

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 <
mkawamura at issp.u-tokyo.ac.jp> 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: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> Behalf Of Enamul Haque
> Sent: Thursday, February 1, 2018 11:51 PM
> To: pw_forum at 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:
> mkawamura at 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:mkawamura at issp.u-tokyo.ac.jp
> ------------------------------------------------------
>
> From: mailto:pw_forum-bounces at pwscf.org [mailto:mailto:
> pw_forum-bounces at pwscf.org] On Behalf Of Enamul Haque
> Sent: Thursday, February 1, 2018 8:33 PM
> To: mailto:pw_forum at 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 at mailaps.orgmailto:mailto:aps at gmail.com
>
>
>
> _______________________________________________
> Pw_forum mailing list
> mailto:Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180202/4b57a367/attachment.html>