Total charge of the system
Axel
akoh... at gmail.com
Tue Feb 24 23:27:42 UTC 2009
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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