Respected sir, I am working on some noble nitride system. I want to calculate phonon dispersion curve. For that I have calculate phonon frequency at [0 0 0], [-0.25 0.25 -0.25], [0.5 -0.5 0.5], [0.0 0.5 0.0], [0.75 -0.25 0.75], [0.5 0.0 0.5], [0.0 -1.0 0.0], [-0.5 -1.0 0.0], which is coming positive. (all this calculation, i have done using espresso code and phonon frequency obtained by using STEP_4 under FONONI folder). Now i want to plot the phonon dispersion?, Sir, Plz. suggest me how i do that and these q-point are sufficient to plot PDC?
Kind Regards Sanjeev On Fri, 13 Feb 2009 23:51:25 +0530 wrote >Dear Sanjeev, > >Until you describe your problem more exactly, no one can help you. > >I think nobody (except you) can understand what they are these mystery 4 steps. > >Bests, >Eyvaz. > >------------------------------------------------------------------- > >Prof. Eyvaz Isaev, > >Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >Russia, >Department of Physics, Chemistry, and Biology (IFM), Linkoping University, >Sweden >Condensed Matter Theory Group, Uppsala University, Sweden >Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > >--- On Fri, 2/13/09, Sanjeev K. Gupta wrote: >From: Sanjeev K. Gupta >Subject: [Pw_forum] STEP-4 [Phonon] >To: pw_forum at pwscf.org >Date: Friday, February 13, 2009, 7:41 AM > >Dear PWSCF user, > > >We get all phonons postive in step 4, but in step 5 some are negative.Does one >really need to go for the step 5 for phonon dispersion curves. If yes then >suggest the modification for step 5. > > >Sanjeev Gupta > >S. K. Gupta > >PhD Candidate, > >Dept. of Physics, > >Bhavnagar University. > >Bhavnagar, 364 002., Gujarat. > > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? ? ? >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > S. K. Gupta PhD Candidate, Dept. of Physics, Bhavnagar University. Bhavnagar, 364 002., Gujarat. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090215/60caad45/attachment.htm
