[CP2K-user] convergence problem of Ions in implicit water (SCCS)

li bingxin bingxi... at gmail.com
Sat Feb 27 12:22:23 UTC 2021

Dear CP2K users,

I am trying to relax the Mg2+ solvated ions in the implicit water using the 
self-consistent continuum solvation (SCCS) model  implemented in the CP2K 
code. I have tested the parameters for water molecules inside the implicit 
water according to Oliviero's paper: 
https://aip.scitation.org/doi/10.1063/1.3676407, and found a slightly more 
negative solvation energy (-7.77 eV) comparing to the experiment data (-6.3 
eV). I assume this error can be accepted and use the aforementioned 
parameters for the relaxation of ions in implicit water.

However, when I try to calculate the solvated Mg2+/Mg + 6H2O clusters 
(anions and neutral cluster), I found the SCF can hardly get converged in 
this case. I tried Broyden mixing method and direct linear mixing method 
with small mixing alpha (0.1). But this can not make the calculation get 
converged. I was wondering how can I get the SCF converged (for instance, 
tuning the values for rho_max/min in the SCCS model)?

I have attached the input file and could anyone have any experience or 
ideas on this issue help me?

I am looking forward to your reply.
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