[Pw_forum] Reg: plotting of phonon line width along high symmetry directions

[Peram sreenivasa reddy]

Dear Dr. Mitsuaki Kawamura,

Thank you very much for your response.


Is it possible to get phonon plot in tetra example by manual extraction of
data from the case.dyn files?

Thanking you.




On Thu, May 4, 2017 at 7:46 PM, Mitsuaki Kawamura <
mkawamura at issp.u-tokyo.ac.jp> wrote:

> Dear Dr. P.V.SREENIVASA REDDY
>
> The file "gam.lines" in this list has the line width (\gamma_{q \nu}) of
> all computed q points.
>
> For the other topic, " Tetra_example in QE_6.1 example
> PHnon/tetra_example",
> electron_phonon = "tetra_lambda" together with the Fourier interpolation
> (by using q2r.x and matdyn.x) has not been supported yet.
>
> 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 Peram sreenivasa reddy
> Sent: Thursday, May 4, 2017 1:02 PM
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] Reg: plotting of phonon line width along high symmetry
> directions
>
> Dear PWSCF,
> I successfully installed QE.6.1 version. Here my main aim to get λq and ωq
> around different high symmetry point like phonon dispersion plot.
> I successfully run the Aluminium example in PHonon/example03. The
> genarated files are as follows.
>
> a2F.dos1   a2F.dos8       al.dyn1  al.elph.in      disp.in
> elph.gamma.4  gamma10.ps     gamma.disp.out  matdyn.in.freq.new   TMP
> a2F.dos10  a2F.dos9       al.dyn2  al.elph.out     disp.out
>  elph.gamma.5  gamma1.dat     gamma_test.agr  matdyn.modes
> a2F.dos2   Al444.fc       al.dyn3  alpha2F.dat     dyna2F
>  elph.gamma.6  gamma1.ps      lambda          matdyn.out.dos
> a2F.dos3   Al444.freq     al.dyn4  al.ph.agr       elph_dir
>  elph.gamma.7  gamma2.dat     lambda.dat      matdyn.out.freq
> a2F.dos4   Al444.freq.gp  al.dyn5  al.scf.fit.in   elph.gamma.1
>  elph.gamma.8  gamma2.ps      lambda.in       matdyn.out.freq.new
> a2F.dos5   al_disp_0.dat  al.dyn6  al.scf.fit.out  elph.gamma.10
> elph.gamma.9  gamma3.dat     lambda.out      phonon.dos
> a2F.dos6   al_disp_0.ps   al.dyn7  al.scf.in       elph.gamma.2
>  gam.lines     gamma3.ps      matdyn.in.dos   q2r.in
> a2F.dos7   al.dyn0        al.dyn8  al.scf.out      elph.gamma.3
>  gamma10.dat   gamma.disp.in  matdyn.in.freq  q2r.out
> Here i did phonon calculations with q grid nq1=4, nq2=4, nq3=4. It is
> creating 10 number of al.dyn files and 10 number of elph.gamma files.
> Here my problem is how to get phonon line-widths for a hole BZ like phonon
> dispersion.
> I can plot individual elph.gamma file with the following script
>
> elph.gamma.10
> 0 300
> gamma10.dat
> gamma10.ps
> 0.0
> 20.0
> 0.0
> But i want a complete integrated within the BZ. So, what i need to do to
> get total line width for each acoustic phonon mode.
> Please help me in this regard.
> Thanking you.
>
>
>
>
> --
> P.V.SREENIVASA REDDY
> Research Scholar
> Department of Physics
> Indian Institute of Technology
> Hyderabad
>
>
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> Pw_forum at pwscf.org
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-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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