[Pw_forum] Initial velocities for MD run? (Norbert Nemec)

[Davide Ceresoli]

On 07/13/2010 10:32 AM, jiayudai wrote:
>
>
>> is there any way to specify initial velocities for a MD run? From what I see,>only thermalization or zero velocites are possible.
>
> If you are using pwscf to do the MD simulations, you can find the initial velocities in "dynamics_modulate.f90" file, where the thermalization is inlcuded. That is to say, the initial velocity has been set according to the Maxwell-Boltzman distribution. If you want to use some other methods, you can change the code.
>
> Jiayu
> ----------------
The CPV code has an option to read atomic velocities from input.
However, it has never been clear to me in which units one should
enter the velocities.


Davide


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