[CP2K:1723] Re: Some minor issues
ondrej.... at gmail.com
Mon Jan 26 15:34:59 CET 2009
On Mon, Jan 26, 2009 at 11:53, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Ondrej,
> point (1) and (2) have been fixed.
hopefully it will save someone some digging.
> Point (3) has been fixed as well in this way:
> -) for ghost atoms you don't need to specify any pseudo. This was just
> an overhead in the input since internally
> those information were not used. Thanks for reporting this annoying
> -) vdw correction for ghost has been disabled (early this morning,
> independently from these fixes).
This is good.
> -) You need still to define the element. This was a choice made some
> time ago. It may look like unhappy in cases
> like this one or in classical MD runs (since even there you don't need
> to know the element.. you only need the kind).
> Element information are anyway used in quite few places, so we preferred
> some time ago, to have always the
> full element specification for each KIND. This applies as well to ghost
And this is not a problem, if it's the last thing that is left.
Thanks for the fixes,
> Thanks again.
> 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
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