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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
- Re: Phonon dispersion curves are inconsistent with exp., truefriends, 01/01/2008
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