[CP2K:1570] Re: velocity output

Ondrej Marsalek ondrej.... at gmail.com
Tue Nov 25 12:09:12 UTC 2008


thanks, teo and toon. i have already computed my kinetic energies
(using molmod to read the xyz file, btw).

bohr/(hbar/hartree) is what i assumed, but one has to be careful. for
example, in the gaussian 03 manual, you can find "... velocity in
atomic units (Bohr/sec) ...". atomic units indeed...

cheers,
ondrej


On Tue, Nov 25, 2008 at 10:53, Toon Verstraelen
<toon.ver... at ugent.be> wrote:
> 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/
>
> >
>



More information about the CP2K-user mailing list