metal ions in cp2k

[Qiang Li]

Hi, Vladimir,
Thanks for your reply, that was quite helpful.
I did some tests before I reply back. Simply, I calculated Na+Cl- system 
(distance is set to 10 angstrom, using a 20x10x10 box), and did the 
Mulliken charge analysis. I found that using  GPW method, i.e. using the 
GTH potential and DZVP basis set (same method in this paper: 
http://dx.doi.org/10.1088/2053-1583/3/2/025026), the charges was 
Na(0.5)Cl(-0.5), which is very strange to me. Alternatively, the charges 
are well separated when I apply GAPW method (Na+Cl-).
What's the physics behind this?
Best regards,
Li


在 2016年11月8日星期二 UTC+8下午11:03:55，Vladimir Rybkin写道：
>
> Dear Li,
>
> there are Mulliken and Hirshfeld population analyses in CP2K, which 
> provide partial charges on atoms. 
> To keep charges separated you need a large simulation cell. Alternatively, 
> you may consider a charged cell (no counter ions). This is simpler to do, 
> although, the large cell is even more a must.
>
> Yours,
>
> Vladimir 
>
> вторник, 8 ноября 2016 г., 15:31:07 UTC+1 пользователь Qiang Li написал:
>>
>> Dear all,
>> I found several publications dealing with metal ions in the AIMD 
>> calculations, Zn(2+) for example. The way I see it is that the authors use 
>> Cl- counter ions to neutralize the system. However, how one can make 
>> sure that the charge of the two ions are well separated, i.e. Zn (2+) and 
>> Cl (-1) ? is there any charge analysis available  in CP2K 4.1 ? Any 
>> suggestions are appreciated.
>> All the bests,
>> Li
>>  
>>
>
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