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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