[Pw_forum] comparison of ph.x and dynmat.x results
vinayhegde at jncasr.ac.in
Mon Sep 10 21:13:49 CEST 2012
> 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 Ishwar Hegde
Theoretical Sciences Unit (TSU)
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
Jakkur, Bangalore 560 064
Email: vinayhegde at jncasr.ac.in
More information about the users