akoh... at gmail.com
Wed Dec 28 16:58:41 CET 2011
On Wednesday, December 28, 2011 3:09:54 AM UTC-5, sandeep wrote:
> Dear all,
> I would like to set up a system where a charged particle
> should hit the surface. Here surface is neutral. When i set the keyword
> CHARGE to +1, mulliken charge on the particle is +0.3 e whereas i want this
> charge (+1) to be localized on particle only.
> I would be thankful to you if somebody could help me in setting up the
> system ?
you are asking the wrong question.
forcing the charge to be localized on
a specific atom without understanding
why the analysis gives a different charge
distribution, is like trying to drive a car
without knowing where the steering
i see three possible cases to consider:
a) mulliken analysis is not giving a good
answer for your case
b) the physics of your system requires a
different charge distribution
c) you screwed up the input completely
and what you think you should see is
not what you actually gave cp2k to calculate.
once you know why you get the unexpected
answer, you can properly adjust your calculation.
> Thanks in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user