QM/MM wth core-shell model

Chris Lee ca.l... at gmail.com
Tue Mar 31 14:28:54 UTC 2015

Dear CP2K users,

I'm trying to model a hydroxylated iron oxide (Fe2O3) surface using QM/MM. 
The top half of the slab is modelled using QM, while the classical system 
is modelled using a core-shell model for the oxygen atoms only.

The issue that I'm having is that the system is supposed to be electrically 
neutral but I'm getting an overall negative charge as the QM oxygen atoms 
all have a charge of -2 but the QM iron and hydrogen atoms have zero 
charge. If I disable the core-shell part of the model none of the QM atoms 
show any charge (I think it's supposed to be this way, please correct me if 
I'm wrong) and the classical system is overall neutral with each atom 
showing the correct charge.

Any help with this would be greatly appreciated as I'd very much like to 
use a core-shell model for my classical system.

I've attached the input files that I'm using.

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