[CPMD-list] Problem about charge!

[Yang Zhenyu]

Dear apsi

     Sorry, mabey I didn't explain it clearly. Thanks very much for your attention!
     For an example, If we have a coordination complex, the center atom is a divalent or tervalent ion, 
While the other atoms or molecules are neutral.
     So, what I mean is how to put the charges on the ion only? (For initial optimization)
     AND if there are only several ions in same species needed to be charged, how to do it then? If I use "ATOMIC CHARGES", does it mean  that the charge is put to all the atoms in the species?
 

	  Happy New Year to you!

======= 2005-12-30 22:11:23 You wrote£º=======

>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, Universit?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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= = = = = = = = = = = = = = = = = = = =
		

¡¡¡¡¡¡¡¡¡¡¡¡¡¡
¡¡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