[CP2K:1573] Re: UNIT in &CELL and UNIT for output

[Ondrej Marsalek]

teo,

On Tue, Nov 25, 2008 at 14:58, Teodoro Laino <teodor... at gmail.com> wrote:
>
> Hi Ondrej,
>
> I have just a comment: Bohr/sec are not atomic units. So I agree with
> you about being careful, but
> Bohr/sex cannot be called "atomic units": it's more a kind of messy mix.

that is exactly what i was aiming at. they have it wrong. this was
just an illustration of why one wants to be careful, nothing else. en
explicit statement (here or in the manual) is therefore useful.

> Anyway.. I just committed an update that is: TRAJECTORY, FORCES and
> VELOCITIES in MOTION%PRINT have now a new keyword UNIT, which allow
> users to choose their favorite unit
> of measure for the output quantities. This should avoid all confusion,
> and hopefully, make your life
> easier (you can type there the unit you want in output.. as long as the
> unit has been defined in cp2k. For defined
> units please see: http://cp2k.berlios.de/manual/units.html ).

this looks good. i think it goes well with the use of units elsewhere
in in the input.

> Hope this will help.

yes. as is usual in this list :-) thanks.

best,
ondrej