On Dec 4, 2009, at 19:42 , German Samolyuk wrote: > does it mean that if I add after line number 466 of > dynamics_module.f90 > something like > > tau_old(1,100) = tau(1,100) - v_x*dt/alat > tau_old(2,100) = tau(2,100) - v_y*dt/alat > tau_old(3,100) = tau(3,100) - v_z*dt/alat > > it should be equivalent to set up initial velocity (v_x,v_y,v_z) to > particle number 100?
quite likely. Unfortunately the way dynamics_mofdule is written makes the seting of initial velocities not straoghtforward > What units is used for dt? Is it atomic Hartree or atomic Rydberg? atomic Rydberg (in PWscf; in CP, atomic Hartree...) Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
