[CP2K:8874] Geometry optimization of a charged ZrO2 crystal

[Cristiana Passiu]

Dear Vladimir and Matthias,
thanks a lot for your suggestions.
It has been enough to keep diagonalization but using direct mixing and an 
alpha value of 0.1, and the calculation could be completed.

Best regards,
Cristiana

Il giorno mercoledì 29 marzo 2017 15:12:00 UTC+2, Matthias Krack ha scritto:
>
> Dear Cristiana
>
>  
>
> My suggestion are
>
> specific to your convergence problem:
>
> (1)    Try OT instead of diagonalisation if possible
>
> (2)    If you insist on diagonalisation, then try another mixing scheme 
> (e.g. direct mixing) and a smaller alpha value (e.g. 0.1)
>
> in general
>
> (3)    Use a larger model system/cell (a,b,c > 12A)
>
> (4)    You are mixing basis sets of different type for Zr and O, ensure 
> that this does cause any strange results
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *From:* 'Cristiana Passiu' via cp2k [mailto:cp... at googlegroups.com 
> <javascript:>] 
> *Sent:* 29 March 2017 14:34
> *To:* cp2k
> *Subject:* [CP2K:8874] Geometry optimization of a charged ZrO2 crystal
>
>  
>
> 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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