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

[Mitsuaki Kawamura]

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

--
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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
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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