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Re: [abinit-forum] the vibration direction of atom

From: matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>
To: forum <forum@abinit.org>
Subject: Re: [abinit-forum] the vibration direction of atom
Date: Tue, 16 Mar 2010 00:20:23 +0100
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please use the forum online from now on. Answered at:

http://forum.abinit.org/viewtopic.php?f=10&t=126

On Tue, Mar 9, 2010 at 10:31 AM, bin chen <binchen0401@gmail.com> wrote:
> Hello Everyone,
>
> After a phonon calculation at q point how could I obtain the vibration
> direction of each atom from the phonon eigendisplacements?
> i.e: I know the eigendisplacements of M point and H point.
> M point
> Eigendisplacements
> (will be given, for each mode : in cartesian coordinates
> for each atom the real part of the displacement vector,
> then the imaginary part of the displacement vector)
> Mode number 1 Energy -1.376462E-04
> Attention : low frequency mode.
> (Could be unstable or acoustic mode)
> ; 1 8.85077623E-04 -1.53299946E-03 0.00000000E+00
> ; 0.00000000E+00 0.00000000E+00 0.00000000E+00
> ; 2 8.85074741E-04 -1.53299468E-03 0.00000000E+00
> ; 0.00000000E+00 0.00000000E+00 0.00000000E+00
> ; 3 9.25741287E-04 -1.60343070E-03 0.00000000E+00
> ; 0.00000000E+00 0.00000000E+00 0.00000000E+00
> ; 4 9.25744259E-04 -1.60343595E-03 0.00000000E+00
> ; 0.00000000E+00 0.00000000E+00 0.00000000E+00
> H point
> Eigendisplacements
> (will be given, for each mode : in cartesian coordinates
> for each atom the real part of the displacement vector,
> then the imaginary part of the displacement vector)
> Mode number 1 Energy -1.712882E-04
> Attention : low frequency mode.
> (Could be unstable or acoustic mode)
> ; 1 4.95643631E-05 7.10123124E-04 -2.67003155E-04
> ; -7.10123281E-04 4.95640911E-05 9.69330867E-04
> ; 2 -3.57461204E-04 -9.84627462E-05 1.92564773E-03
> ; -9.84632730E-05 3.57461134E-04 1.34403819E-04
> ; 3 5.49285047E-05 7.86977730E-04 -2.83291654E-04
> ; -7.86977167E-04 5.49283645E-05 1.02846494E-03
> ; 4 -3.96147876E-04 -1.09119309E-04 2.04312204E-03
> ; -1.09119475E-04 3.96148148E-04 1.42603120E-04
> How can i get the vibration direction of each atom from the
> eigendisplacements.
> 1,2 is O
> 3,4 is Zn
>
>
> thanks and regards,
> bin chen
>

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
matthieu.jean.verstraete@gmail.com

[abinit-forum] the vibration direction of atom, bin chen, 03/09/2010
- Re: [abinit-forum] the vibration direction of atom, matthieu verstraete, 03/16/2010