[Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve

[Eyvaz Isaev]

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 <bamideleibrahim at yahoo.com>
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. 
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