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

[Mitsuaki Kawamura]

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

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-- 
P.V.SREENIVASA REDDY
Research Scholar
Department of Physics 
Indian Institute of Technology
Hyderabad