[Pw_forum] STEP-4 [Phonon]

[Sanjeev K. Gupta]

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.
>
>
>
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S. K. Gupta
PhD Candidate,
Dept. of Physics,
Bhavnagar University.
Bhavnagar, 364 002., Gujarat.
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