Is the total energy for charged systems reliable?

[Cristiana Passiu]

Dear all,
the linked paper, from 2010, 
(http://aip.scitation.org/doi/10.1063/1.3491271), in which calculations 
have been performed with the CRYSTAL package, states in the second 
paragraph: "the total energies of charged systems have no physical meaning 
in CRYSTAL06 because of the interaction with the balancing background of 
charge".
Do you know if this also applies to the cp2k package? I would like to 
compare the stability of a neutral crystal with those of the same crystal 
with positive or negative charges, which I'm using to model charged oxygen 
vacancies. Does it make sense to compare the total energies obtained after 
geometry optimization?.

Many thanks,
Cristiana


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170620/d6c74631/attachment.htm>