[CPMD-list] Problem about charge!

[Ari P Seitsonen]

Dear Zhenyu,

   Do you want to _assign_ or _retrieve_ charges to/from your system? The 
first one affects your system, the second one only analyses the 
converged electronic structure. It is not clear from your mail what you 
want. Otherwise, it is NOT possible to assign charges to separate ions for 
the self-consistent calculation, the charge distribution will get 
optimised for the given external potential.

     Greetings from Paris & Happy New Year 2006 to all of you!,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

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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