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[abinit-forum] the vibration direction of atom


Chronological Thread 
  • From: bin chen <binchen0401@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] the vibration direction of atom
  • Date: Tue, 9 Mar 2010 17:31:58 +0800
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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



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