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

[German Samolyuk]

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
>
>
>
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