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phonon calculation of a molecule


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  • From: jean-francois.chabot@umontreal.ca
  • To: forum@abinit.org
  • Subject: phonon calculation of a molecule
  • Date: Fri, 4 Apr 2003 22:15:39 +0200

Dear all,

I am trying to calculate the phonons of a molecule at Gamma
(with just one k-point) with the anaddb program but the calculation fail.
I want to visualize the displacement vectors for each mode.
But I am not sure how to write the input file, then if someone has already
run a similar calculation with a ddb files that contains only 1 k-point
at Gamma, it will be helpful if you can send me a copy of the input file.

thanx in advance to help me.

Jean-Francois Chabot



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