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[abinit-forum] Find Symmetry Characters of A Vibration Mode Using Eigendispalcements
Chronological Thread
- From: <brianhunter2010@yahoo.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Find Symmetry Characters of A Vibration Mode Using Eigendispalcements
- Date: Tue, 12 May 2009 18:21:09 +0200 (CEST)
Dear All,
Is there any way to find the ‘Symmetry characters of a vibration mode’ (or
reducible representation) when Eigendisplacements of this mode is worked out
by
using ABINIT?
For example,
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 3.799350E-04 3.799358E-04
1.143489E-03 1.587917E-03 1.737701E-03 1.737703E-03 1.747231E-03
2.149072E-03 2.422538E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 8.338610E+01 8.338626E+01
- 2.509668E+02 3.485076E+02 3.813812E+02 3.813816E+02 3.834728E+02
- 4.716668E+02 5.316857E+02
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 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 1.65358274E-04 5.13568315E-05 -1.82759773E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.65364966E-04 5.13553603E-05 -1.82759774E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.65363441E-04 5.13553863E-05 -1.82759638E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 1.65357351E-04 5.13560971E-05 -1.82759639E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 2 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 2.14214098E-04 1.82187652E-03 7.05772037E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 2.14212057E-04 1.82187239E-03 7.05770332E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 2.14210764E-04 1.82187189E-03 7.05778903E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 2.14212620E-04 1.82187571E-03 7.05773921E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 3 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 1.81572599E-03 -2.19614039E-04 1.58116069E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.81572959E-03 -2.19615724E-04 1.58116090E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.81572299E-03 -2.19617234E-04 1.58115865E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 1.81571971E-03 -2.19615599E-04 1.58115925E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 3.799350E-04
; 1 1.82668734E-03 5.29541975E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -1.82668409E-03 -5.29545045E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -1.47553657E-03 -4.27748284E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 1.47553897E-03 4.27744462E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 3.799358E-04
; 1 5.29544734E-04 -1.82668327E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -5.29541821E-04 1.82668652E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -4.27745277E-04 1.47554315E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 4.27749822E-04 -1.47554067E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 1.143489E-03
; 1 0.00000000E+00 0.00000000E+00 2.02385398E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -2.02385264E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 6.35111463E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -6.35116914E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 7 Energy 1.587917E-03
; 1 9.08062308E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 9.08063548E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -3.71129498E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -3.71128958E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 8 Energy 1.737701E-03
; 1 2.06632564E-04 -7.31292275E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -2.06608617E-04 7.31296601E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.04537287E-03 -3.70009916E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -1.04547154E-03 3.70008074E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 9 Energy 1.737703E-03
; 1 7.31289602E-04 2.06623425E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -7.31295185E-04 -2.06616565E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 3.70010269E-03 1.04540902E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -3.70008052E-03 -1.04543635E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 10 Energy 1.747231E-03
; 1 0.00000000E+00 0.00000000E+00 9.08063345E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 9.08066724E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 -3.71128799E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -3.71129235E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 11 Energy 2.149072E-03
; 1 0.00000000E+00 -9.08066521E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 -9.08064236E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 3.71128467E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 3.71129498E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 12 Energy 2.422538E-03
; 1 0.00000000E+00 0.00000000E+00 -3.14158494E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 3.14157320E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 4.09150519E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -4.09150039E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
and with
xangst 0.0000000000E+00 1.9161641311E+00 0.0000000000E+00
1.6594468153E+00 9.5808206555E-01 2.6575544115E+00
5.9204998521E-16 1.9161641311E+00 1.9931658086E+00
1.6594468153E+00 9.5808206555E-01 4.6507202201E+00
provided.
Thanks in advance,
Regards,
B rian
- [abinit-forum] Find Symmetry Characters of A Vibration Mode Using Eigendispalcements, brianhunter2010, 05/12/2009
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