[CP2K-user] Binding energy with charged unit cell
kozi... at gmail.com
Mon Sep 23 20:32:51 UTC 2019
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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