Hi, In order to plot phonon dispersion relations you need interatomic force constants matrix, *.fc file. To get it you have to calculate dynamical matrices for a given number of q-points defined via (nq1 x nq2 x nq3) mesh, then perform FFT to get F(R) - the *.fc file (using q2r.x). Then you can use PlotPhon utility to plot phonon dispersion relations.
Best regards, Eyvaz.? ? ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: bamidele ibrahim <[email protected]> To: pw_forum at pwscf.org Sent: Thursday, July 14, 2011 5:44 PM Subject: [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve Dear all, ?I want to plot phonon dispersion frequency curve. i perform scf and phonon calculation at gamma point(0,0,0), where i have an output file .dynG. Inside this file, there? are some data which i think is to be use to plot the phonon frequency dispersion curve. but to extract these data is a problem. Can anybody help me out? Your assistance will be appreciated. thanks, ibrahim Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110714/f3ef34fb/attachment-0001.htm
