[CPMD-list] Problem about charge!

[Juerg Hutter]

Hi

as you are correctly saying, in a DFT calculation only
the total charge (or with oder words the total number
of electrons) is of importance.
The keyword "ATOMIC CHARGES" is only used to find
a possible better initial guess to the wavefunction.
Please read the manual carefully.

See also previous posts on the mailing list where this
has been discussed.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 30 Dec 2005, Yang Zhenyu wrote:

> Dear CPMD users:
>
>      I get ions in my system. "CHARGE" can only assign charge to the total system.
> While,from manual, I learned that "ATOMIC CHARGES" can give one value per atomic species. But how to give
> the charge just to one atom or several atoms only, not to one species. And how to write the ATOMIC CHARGES section?
>
>     Any suggestions will appreciated!
>
>
>
>
>
>
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡
> ¡¡Best Regards
>
> ¡¡Yang Zhenyu
>  State Key Laboratory of Nonlinear Mechanics (LNM)
>  Institute of Mechanics, Chinese Academy of Sciences
>  No.15 Beisihuanxi Road
>  Beijing 100080, P. R. China
>  FAX: 010-62579511
> ¡¡yangzy at lnm.imech.ac.cn
> ¡¡2005-12-30
>
>
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