Geometry optimization of a charged ZrO2 crystal

Cristiana Passiu uido... at libero.it
Wed Mar 29 14:33:57 CEST 2017


Dear all,
I would like to optimize the geometry of a ZrO2 supercell with an oxygen 
vacancy and a +1 charge.
I prepared an input that worked for +2 and -2 charges in the same 
supercell, and for the +1 all I did was changing the charge and adding UKS 
because of the odd number of electrons, but the calculation did not 
converge.
Given the input (attachment), do you have a suggestion of what I can change 
to favour the convergence?

Many thanks,
Cristiana
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