metal ions in cp2k
rybk... at gmail.com
Thu Nov 10 12:51:26 CET 2016
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:
> 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,
> 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.
>> 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,
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