Dear Elie, > > First of all. thanks for your suggestion. Concerning moving the atoms along > the modes, how can this be done? How do we know their directions? > Use the eigenvectors (of the dynamical matrix) corresponding to the unstable eigenvalues to move the atoms of your structure. Relax your structure after that.
Hope this helps, Vinay -- Vinay Ishwar Hegde Graduate Student Theoretical Sciences Unit (TSU) Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Jakkur, Bangalore 560 064 Email: vinayhegde at jncasr.ac.in Phone: +91-96639-92336
