[CPMD-list] Problem about charge!

[Eduard Schreiner]

Hey,
I do not really understand, why you want to assign some charges.
As I understood up to now the "ATOMIC CHARGES" keyword is used only for the 
starting WF in an optimization, and will sometimes speed up the optimization.
However, once the WF is optimized (given the total charge of the system), you 
should get the most stable charge distribution. 

Eddi


On Friday 30 December 2005 14:05, 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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Eduard Schreiner                        e-mail: eduard.schreiner at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-22121
Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                               http://www.theochem.rub.de
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