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Re: Phonon dispersion curves are inconsistent with exp.


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  • From: truefriends@163.com
  • To: forum@abinit.org
  • Subject: Re: Phonon dispersion curves are inconsistent with exp.
  • Date: Tue, 1 Jan 2008 16:57:34 +0100

Dear Zhang Ting,

Thank you for your kind reply. Indeed there is just one atom in bcc Ta
unit cell, while I mean there actually are three branches in phonon curves
in which the two transverse acoustic branches should be degenerate along G-H
and H-P direction according to exp. But my obtained curves in the two
directions are not degenerate.

After so many tests of input parameters, I think the parameters may be not
responsible for the incorrect curves, and I turn to doubt about the q-path I
applied in the calculations. So, could you please give me some advice on the
determination of special q-points ? Thank you very much!

Best wishes,

Z. Liu



>In your input file, there is just one atom in the cell. So of course your
>>phonon curve will have only 3 branches. You should check your cell
>>information.

>Regards

>Zhang Ting



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