[CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?

Marcella Iannuzzi marci... at gmail.com
Wed Feb 18 08:04:21 UTC 2015


Indeed the BS initialisation might work to localise the charge, even if not 
in combination with open shell calculations. 
This is true if the electronic structure with the localised charge is at 
least a metastable minimum. 
In this case, BS helps the convergence to this state. If not, then the 
electrons will be redistributed by the optimisation. 


On Monday, February 16, 2015 at 10:47:21 PM UTC+1, Florian Schiffmann wrote:
> With the BS section in the KIND section where you specify the Basis set, 
> you have total control of the elecron configuration in the initial guess. 
> However, I expect the SCF will find back the delocalized solution. Most of 
> the time this stragtegy  is only meaningful in combination with open shell 
> calculations, where you can have symmetry breaking. 
> Using this keyword you will have to have a look here
> http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html
> and then start to modify the electron configuration from what you have in 
> your pseudo
> Flo
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