Skip to Content.
Sympa Menu

forum - Re: [abinit-forum] Re: Phonon dispersion curves are inconsistent with exp.

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] Re: Phonon dispersion curves are inconsistent with exp.


Chronological Thread 
  • From: "张�s" <zhangting1980323@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Re: Phonon dispersion curves are inconsistent with exp.
  • Date: Wed, 2 Jan 2008 01:09:10 +0800
  • Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:to:subject:in-reply-to:mime-version:content-type:references; b=hqvPY6MK+Pj2dBlcHlsyP8RI0M+5Dw+kpZf2rbmnvIvfJChT+2tlGQfeZReRKx1xyjlZmC3x5pXFqaVPIXLacvaaamvYsZk2rTpPdFr25lgBdmS+nma482jDneI292hCLw/6NQK142+r6uRdZojyIi78h+LPE1E2n6kHxIck+Sc=

Dear Z.Liu:

     Sorry for I'm not an expert about this problem. So I have no idea about the reason. Maybe you can attach your result, and someone else can see what's wrong? I'll test your input file as well, to see what will happen. Good  luck

Regards

                                                             Zhang Ting
                                                             Peking Univ.
                                                             Jan 1st, 2008

2008/1/1, truefriends@163.com <truefriends@163.com>:
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




Archive powered by MHonArc 2.6.16.

Top of Page