[Pw_forum] phonon dispersion by using optimized tetrahedron method

[Mitsuaki Kawamura]

Dear Dr. Enamul Haque

I am sorry for my slow response.
The projected phonon DOS has not been implemented in matdyn.x.

I attached a patch file to compute phonon-PDOS with matdyn.x
Please try it.

In the top directory of QE,
$ patch -p1 pdos.diff
$ make

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 : mkawamura at issp.u-tokyo.ac.jp
------------------------------------------------------

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Enamul Haque
Sent: Monday, February 5, 2018 2:38 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method

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 <mailto:mkawamura at issp.u-tokyo.ac.jp> 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 : 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: Saturday, February 3, 2018 2:21 AM
To: mailto:pw_forum at pwscf.org
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:mailto: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: mailto:mailto:pw_forum-bounces at pwscf.org [mailto:mailto:mailto:mailto:pw_forum-bounces at pwscf.org] On Behalf Of Enamul Haque
Sent: Thursday, February 1, 2018 11:51 PM
To: mailto:mailto: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:mailto:mailto: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:mailto:mailto:mailto:mkawamura at issp.u-tokyo.ac.jp
------------------------------------------------------

From: mailto:mailto:mailto:mailto:pw_forum-bounces at pwscf.org [mailto:mailto:mailto:mailto:mailto:mailto:mailto:pw_forum-bounces at pwscf.org] On Behalf Of Enamul Haque
Sent: Thursday, February 1, 2018 8:33 PM
To: mailto:mailto:mailto: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:mailto:mailto:mailto:enamul at mailaps.orgmailto:mailto:mailto:mailto:mailto:aps at gmail.com



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