[Pw_forum] comparison of ph.x and dynmat.x results

[Vinay Hegde]

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