[CPMD-list] Problem about charge!

[Ari P Seitsonen]

The solution - not the cleanest one, but it works - to your last question 
is to break up the species to several species having the same pseudo 
potential etc, just that you separate them in the input. Then you can do 
things which usually apply only to the whole species, like specifying 
different isotopes (= masses) for the atoms etc.

     Greetings,

        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 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
>>>
>>>
>>> _______________________________________________
>>> CPMD-list mailing list
>>> CPMD-list at cpmd.org
>>> http://cpmd.org/mailman/listinfo/cpmd-list
>>>
>
> = = = = = = = = = = = = = = = = = = = =
>
>
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡
> ¡¡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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