[Pw_forum] how to specify initial ion velocities in pw.x

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222