Geometry optimization of a charged ZrO2 crystal

Vladimir Rybkin rybk... at
Wed Mar 29 13:03:08 UTC 2017

Dear Cristiana,

it would be helpful to see your output file. Which convergence has been not 
achieve: SCF or geometry optimization? It appears, that you mean the SCF 
one. The most reliable SCF algorithm is &OT. So try &SCF&OT with various 
options for preconditioners etc.



среда, 29 марта 2017 г., 14:33:57 UTC+2 пользователь Cristiana Passiu 
> 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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