[CP2K-user] Binding energy with charged unit cell

LK kozi... at gmail.com
Mon Sep 23 20:32:51 UTC 2019

Hello All,

I'm trying to calculate the binding energy of an ion inside a condensed 
phase unit cell.

The energy difference equals the energy of the full (neutral) liquid system 
minus the energy of two oppositely charged systems: vacuum-phase molecule 
(in this case, negatively charged) and liquid/hole combo (positively 

Simply setting the CHARGE setting in my input file leads to spurious 
results, especially large dependence on vacuum-phase ion's energy on the 
unit cell size. 

I've been playing around with turning the liquid unit cell into a cluster, 
and trying to calculate the energy without periodicity, i.e. using WAVELET 
poisson with ANALYTIC solver. But I'm not sure whether this plays nice with 
the CHARGE keyword. 

Maybe a better way would be to stay within periodic boundary conditions, 
but turn on MULTIPOLE poisson method...again, not sure how this plays with 
having a charged unit cell. 

I can't find in the documentation what exactly setting a nonzero CHARGE 
does... does it do nothing, or does it automatically turn on a background 

Any suggestions would be greatly appreciated. 



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