metal ions in cp2k

Vladimir Rybkin rybk... at
Thu Nov 10 12:51:26 CET 2016

Hi Li,

this means you have a "covalent" dissociation into atoms, not ions. Try to 
do a spin-unrestricted calculation, i.e. UKS (alternative name - LSD) 
calculation in the DFT section.



четверг, 10 ноября 2016 г., 12:01:16 UTC+1 пользователь Qiang Li написал:
> 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: 
>, 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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