[CP2K-user] [CP2K:20840] Re: ScF is a convergent trend, but rebound in Ni(111)Optimization.

[Marcella Iannuzzi]

Hi ..

Have you already tried to increase the maximum number of SCF iterations?
Regards
Marcella

On Thursday, October 31, 2024 at 5:46:32 AM UTC+1 l13d... at 163.com wrote:

> Dear cp2k Experts,
>
> i wan to Optimation Ni111slab，It is used for amino adsorption energy 
> test,144 atoms.The nickel magnetic moment is 1.The optional multiplicity is 
> 145.Open UKS、Smear.use RevPbe+D3(bj),CUTOFF 650,REL_CUTOFF 55,ALPHA 
> 0.4,NBROYDEN 12.the Scf have a convergent trend, but rebound.I'm using the 
> cp2k 2024.1 version.It is not known in terms of which parameters need to be 
> modified.Hope to get some suggestions to make the calculation go smoothly.
>
> Thanks,everyone
> A new cp2k user.
>

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