[CPMD-list] Problem about charge!

[Ari P Seitsonen]

Sorry, I correct myself; I misunderstood your mail first, you only want to 
assign the initial charges. The syntax is simply the charges for each 
different species on the line(s) following the keyword 'ATOMIC CHARGES'. 
From the source code (version 3.9.2), file 'ratom.F':

       ELSEIF(INDEX(LINE,'ATOMIC').NE.0 .AND.
      *       INDEX(LINE,'CHARGE').NE.0) THEN
         READ(IUNIT,END=50,ERR=50,FMT=*) (ATCHG(IA),IA=1,NSX_q)

     Greetings and sorry again!,

        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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