Total charge of the system

Ondrej Marsalek ondrej.... at gmail.com
Tue Feb 24 22:38:56 UTC 2009


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.

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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