[CP2K:1568] velocity output

[Toon Verstraelen]

Hi Ondrej,

The velocities are by default in atomic units, that is bohr/(hbar/hartree).

A good reference for the conversion factors is the "CODATA Internationally 
recommended values of the Fundamental Physcial Constants":

http://physics.nist.gov/cuu/Constants/

You can convince yourselves by computing the kinetic energy from these velocities.

cheers,

Toon

Ondrej Marsalek wrote:
> hello everyone,
> 
> i have not managed to get convincing information about the units of
> the velocities (from motion%print). searching through the source code
> did not help. looking in a more systematic way would probably do the
> trick, but i thought that this is such a trivial piece of information
> that it will be much faster yhis way, as i do not (yet?) know the
> structure of the source code.
> 
> thanks for any info,
> ondrej
> 
> > 


-- 
ir. Toon Verstraelen
Center for Molecular Modeling
Ghent University
Proeftuinstraat 86
B9000 Gent
Belgium
Tel: +32 9 264 65 56
E-mail: Toon.Ver... at UGent.be
http://molmod.UGent.be/
http://molmod.UGent.be/code/
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