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 < [email protected]> 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: [email protected] [mailto:[email protected]] On > Behalf Of Peram sreenivasa reddy > Sent: Friday, May 5, 2017 1:07 PM > To: PWSCF Forum <[email protected]> > 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 < > [email protected]> 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 : [email protected] > ------------------------------------------------------ > > > > From: [email protected] [mailto:[email protected]] On > Behalf Of Peram sreenivasa reddy > Sent: Thursday, May 4, 2017 1:02 PM > To: PWSCF Forum <[email protected]> > 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 > [email protected] > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad*
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
