Total charge of the system

[Axel]

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