[CP2K:2100] partial charge after DFTB calculation

Juerg Hutter hut... at pci.uzh.ch
Tue Jun 2 13:12:14 UTC 2009


atomic charges are calculated in SCC-DFTB calculations as
part of the energy functional. However, there is currently
in CP2K no option that allows you to print those charges.

You can hack the code in qs_dftb_matrices.F at line 712.
There the Mulliken charges are calculated and the atomic charges
are stored in the array "mcharge".
If you do this, you have to take care of parallelisation issues.


Juerg Hutter

Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

On Mon, 1 Jun 2009, Hanning Chen wrote:

> Dear CP2k users,
>  Does anyone know how to obtain the atomic partial charges after a DFTB
> calculation? As far as I understand, the DFTB Hamiltonian depends on the
> atomic partial charges. So, additional post-SCF orbital analysis is not
> necessary as in the regular DFT calculations. However, I could not find any
> information about the charges in the cp2k output files.
>  Thank you in advance for your help.
>  Have a good day.
> Hanning
> >

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