[CP2K:1807] Re: Total charge of the system

[Ondrej Marsalek]

Incredible, when I started writing the message I thought of this
typical problem and that I should avoid it.

I apologize.

Ondrej


On Thu, Feb 26, 2009 at 12:41, Teo <teodor... at gmail.com> wrote:
>
> There's nothing attached or uploaded in the file section.
> Teo
>
> On Feb 26, 11:55 am, Ondrej Marsalek <ondrej.... at gmail.com>
> wrote:
>> Dear Teo,
>>
>> unfortunately, it seems that the problem persists. I attach a small
>> "artificial" input that still has the problem after your update. I
>> also attach the output on my machine.
>>
>> Thanks for your help,
>> Ondrej
>>
>>
>>
>> On Wed, Feb 25, 2009 at 00:42, Laino Teodoro <teodor... at gmail.com> wrote:
>>
>> > Dear Ondrej,
>>
>> > thanks for reporting this problem. Indeed there was a small bug in
>> > the evaluation of the charge in the
>> > MOMENTS module. It's fixed now in the CVS.
>> > ROKS should work with MOMENTS.
>>
>> > Cheers
>> > Teo
>>
>> > On 25 Feb 2009, at 00:27, Axel wrote:
>>
>> >> On Feb 24, 5:38 pm, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
>> >>> Dear all,
>>
>> >>> let me say first, that I know the drill and will send a proper
>> >>> bugreport
>> >>> and/or request for help, if needed. This is more of a quick sanity
>> >>> check.
>>
>> >> it looks like the MOMENTS calculation/output does not support ROKS at
>> >> all.
>>
>> >> the part of the output that matters for your total charge is this part
>> >> (cut'n'pasted from a closed shell +1 charged system).
>>
>> >>   Total electronic density (r-space):        -23.9999999997
>> >> 0.0000000003
>> >>   Total core charge density (r-space):        25.0000000000
>> >> 0.0000000000
>> >>   Total charge density (r-space):
>> >> 1.0000000003
>> >>   Total charge density (g-space):
>> >> 1.0000000003
>>
>> >> i don't know how many people actually do use ROKS in cp2k, but it is
>> >> very
>> >> likely a very small number compared to the total number of users.
>>
>> >> as a consequence, you probably have to be quite paranoid (as your
>> >> question
>> >> already indicates) with almost everything that depends on or process
>> >> the
>> >> wavefunction. it is probably a good idea to have a minimal test system
>> >> input
>> >> at hand, so that potential problems can be tracked down and
>> >> corresponding
>> >> regression tests added to the distribution.
>>
>> >> with a package as large and as complex as cp2k, it is next to
>> >> impossible to
>> >> have tests for everything up front (or you would not get any
>> >> programming done).
>>
>> >> cheers,
>> >>    axel.
>>
>> >>> In a ROKS calculation of a system with an overall charge of -1, I get
>> >>> the following output, requested by the section:
>>
>> >>> CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MOMENTS
>>
>> >>>  ELECTRIC MOMENTS
>> >>>   Reference Point [Bohr]            18.98836680
>> >>> 18.80082624     18.91122759
>> >>>   Charges
>> >>>     Electronic=     -128.0000      Core=     256.0000
>> >>> Total=      128.0000
>> >>>   Dipoles are based on the traditional operator.
>> >>>   Dipole moment [Debye]
>> >>>     X=      1.8180    Y=      2.7291    Z=     -1.0386
>> >>> Total=       3.43971
>> >>>   Quadrupole moment [Debye*Angstrom]
>> >>>                 XX=   -297.7171         XY=     11.7868
>> >>> XZ=      3.6787
>> >>>                 YY=   -266.3743         YZ=    -22.9058
>> >>> ZZ=   -263.2844
>>
>> >>> Is that just me or is there really half of my electrons missing?
>> >>> If so,
>> >>> I'll create a proper (small and fast) input that reproduces this.
>>
>> >>> Regards,
>> >>> Ondrej
> >
>
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