[CP2K-user] [CP2K:20837] ScF is a convergent trend, but rebound in Ni(111)Optimization.

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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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