[CP2K-user] SCCS solvation energy of 0 for charged ions

[Travis]

SCCS isn't activated until convergence in the SCF calculation is met to at 
least EPS_SCF (in the &SCCS section). Your CDFT calculation did not 
converge to the requested tolerance. Moreover, you also have set EPS_SCF in 
&SCF to a larger value than EPS_SCF in &SCCS, so SCCS would never be 
activated. You may also want to increase the number of SCF iterations you 
allow to reach convergence.


On Wednesday, March 6, 2019 at 10:25:04 AM UTC-4, Ivan Clayson wrote:

> Hello, I am currently trying to calculate the enthalpy of solvation of a 
> separated Cu(II) and two Cl- ions. I've used to the CDFT approach to force 
> my Cu to be divalent and when I use CDFT with the SCCS module, my system is 
> calculated to have no solvation energy and there is no polarisability 
> energy. This calculation uses the wave function from a previously 
> unsolvated system (but still using CDFT) but I've been running a parallel 
> calculation from an atomic guess with both of these modules active 
> simultaneously and the SCCS module is still reporting a solvation energy of 
> effectively 0.
> Is there an error in my input which would give this? I'm unsure why the 
> SCCS module is not including the implicit solvent-solute interaction given 
> that I've managed to obtain a solvation energy from water by using this 
> same approach.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190306/b8585829/attachment.htm>