Thank you! It works. German. German Samolyuk, Oak Ridge National Laboratory, USA
On Sat, Dec 12, 2009 at 9:03 AM, Paolo Giannozzi <giannozz at democritos.it> wrote: > > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
