On Jan 3, 2013, at 2:51 , Tian Lan wrote: > I am using scf to run the BO molecular dynamics (...). > I did not see the output of of velocities.
ion_dynamics='md'? I don't think velocities are written anywhere, but it should be simple to print them out. They are contained in array "vel". They are however simply given by (tau(t+dt)-tau(t-dt))(2dt), so if you have access to atomic positions as a fuction of time, you can easily recalculate them, with no loss of accuracy (if I remember correctly how the Verlet algorithm works) P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
