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

Peram sreenivasa reddy peramsreenivas at gmail.com
Fri May 5 18:10:00 CEST 2017


Dear Dr. Mitsuaki Kawamura,

Thank you verymuch. i will try your suggestions and get back to you.


Thanking you.

On Fri, May 5, 2017 at 10:20 AM, Mitsuaki Kawamura <
mkawamura at issp.u-tokyo.ac.jp> wrote:

> Dear Dr. P.V.SREENIVASA REDDY
>
> Yes. First, you compute all points on the  q-path directly with ph.x.
>
> cat > ph1.x << EOF
> phonon1
> &inputph
> fildyn = "dyn1"
> fildrho = "drho1"
> fildvscf = "dv1"
> ldisp = .false.
> ...
> /
> 0.0 0.0 0.0
> EOF
> ph.x -in ph1.in
>
> cat > elph1.x << EOF
> electron-phonon1
> &inputph
> fildyn = "dyn1"
> fildrho = "drho1"
> fildvscf = "dv1"
> ldisp = .false.
> electron_phonon = "lambda_tetra"
> ...
> /
> 0.0 0.0 0.0
> EOF
> ph.x -in elph1.in
>
> cat > ph2.x << EOF
> phonon1
> &inputph
> fildyn = "dyn2"
> fildrho = "drho2"
> fildvscf = "dv2"
> ldisp = .false.
> ...
> /
> 0.1 0.0 0.0
> EOF
> ph.x -in ph2.in
>
> cat > elph2.x << EOF
> electron-phonon2
> &inputph
> fildyn = "dyn2"
> fildrho = "drho2"
> fildvscf = "dv2"
> ldisp = .false.
> electron_phonon = "lambda_tetra"
> ...
> /
> 0.1 0.0 0.0
> EOF
> ph.x -in elph2.in
>
> ...
>
> cat > ph6.x << EOF
> phonon6
> &inputph
> fildyn = "dyn6"
> fildrho = "drho6"
> fildvscf = "dv6"
> ldisp = .false.
> ...
> /
> 0.5 0.0 0.0
> EOF
> ph.x -in ph6.in
>
> cat > elph6.x << EOF
> electron-phonon6
> &inputph
> fildyn = "dyn6"
> fildrho = "drho6"
> fildvscf = "dv6"
> ldisp = .false.
> electron_phonon = "lambda_tetra"
> ...
> /
> 0.5 0.0 0.0
> EOF
> ph.x -in elph6.in
>
> Then connect all results "by hand".
>
> Best regards,
> Mitsuaki Kawamura
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> Behalf Of Peram sreenivasa reddy
> Sent: Friday, May 5, 2017 1:07 PM
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: Re: [Pw_forum] Reg: plotting of phonon line width along high
> symmetry directions
>
> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> P.V.SREENIVASA REDDY
> Research Scholar
> Department of Physics
> Indian Institute of Technology
> Hyderabad
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*P.V.SREENIVASA REDDY*

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