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[abinit-forum] Seeking some textbooks or pepers to check displacement vector results


Chronological Thread 
  • From: <or_pong@hotmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Seeking some textbooks or pepers to check displacement vector results
  • Date: Mon, 8 Jun 2009 16:38:15 +0200 (CEST)

Dear ABINIT forum,

In order to study vibrational properties of silicon atoms in crystal, simple
calculations had been performed.
1) Optimized structure calculation of silicon crystal.
2) Dynamical matrice, Dij(q) of several q-points (include q = 0,0,0) were
calculated (following Response-Function tutorial 1) .
3) Eigen value problem of Dij(q) were solved using Octave.

[U(q),e(q)] = eig(Dij(q))

Where U(q) is eigen vector or displacement vector in Fourier space and e(q)
is eigen value.
4) Position of atoms for each time steps had been calculated.
S(t) = S_o + U(q) * sin(wt) ; 0 <= wt < 2*pi
5) S(t) were ploted using visualization program, VMD.
The results shown acoustical vibration of w~0 3 modes and optical vibration
of another 3 modes.

Plese give me any comment aboout this simple procedures and I'm also seeking
some textbooks or pepers to check my S(t) results.



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