[CP2K:1705] Some minor issues

Teodoro Laino teodor... at gmail.com
Sun Jan 18 13:37:55 CET 2009


Hi Ondrej,

I will definitely look into this issue, though with a low priority.
Thanks for this "bug"-reporting..
Cheers
Teo

Ondrej Marsalek wrote:
> Hi everyone,
>
> I have some minor issues with CP2K. Nothing too bad, but perhaps someone
> would be interested.
>
> 1) In the manual, in the section
>
>    CP2K_INPUT / FORCE_EVAL / DFT / XC / VDW_POTENTIAL / PAIR_POTENTIAL
>
>    it says for the ATOMPARM keyword: "This required keyword can be
>    repeated and it expects a list of words." However, a simulation runs
>    just fine with defaults without a single ATOMPARM keyword.
>
> 2) Manual again, section
>
>    CP2K_INPUT / FORCE_EVAL / DFT / QS
>
>    EXTRAPOLATION_ORDER: "Order for the PS extrapolation..."
>
>    However, the setting is also relevant for the ASPC extrapolation.
>    While this is strictly speaking also PS extrapolation (if I
>    understand it correctly), it would probably be more clear if it
>    referred directly to the EXTRAPOLATION setting (and therefore
>    mentioned PS and ASPC).
>
> 3) Ghost atoms. It seems strange to me that you have to specify a
>    pseudopotential and chemical element for a ghost atom. It
>    specifically says at the GHOST keyword:
>
>    "This keyword makes all atoms of this kind ghost atoms, i.e. without
>    pseudo or nuclear charge.Useful to just have the basis set at that
>    position (BSSE calculations),or to have a non-interacting particle
>    with BASIS_SET NONE"
>
>    So whatever you specify for pseudo and element gets (hopefully)
>    ignored.  A somewhat bigger annoyance is ghost atoms seem to have a
>    dispersion correction by default. Is this really the case? I
>    certainly had to resort to the following ugly hack: specify an
>    element that is not present in my system for the ghost atoms and then
>    set the dispersion parameters to zero for that element (using
>    ATOMPARM). It seems to work, but it is not pretty.
>
> If any of the developers find this relevant, good. If any decide to
> change stuff, great and thanks in advance. I am especially interested in
> point 3), 1) and 2) are just details, but maybe useful for total
> newcomers.
>
> Best,
> Ondrej
>
> >
>   




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