Hi I Camps, Your cut off energy is massive. I would start at 50 Ry and do a cut-off energy convergence test because I am almost sure you would reach convergence way before 500 Ry. Try that and see how It goes. Cheers, EL-abed
El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: I. Camps<mailto:ica...@gmail.com> Sent: Friday, 13 August 2021 6:04 AM To: siesta-l@uam.es<mailto:siesta-l@uam.es> Subject: [SIESTA-L] << SCF convergence issues >> Hello SIESTers, I am trying to optimize some 4 atom Ni clusters. There are 4 types: one linear, one zigzag, one 2D and one 3D. Using the setup below, I don't get the calculations to converge even after 1000 SCF steps (which is huge!). I already play with DM.MixingWeight, SCF.Mixer.History, SCF.Mixer.Variant, SCF.Mixer.Kick, and nothing works. The tolerance is not even high, it is only 1E-3. The input is below. Any ideas, suggestions? Regards, Camps ########### SystemName NiM4-1Dlinear SystemLabel NiM4-1Dlinear LatticeConstant 12.787740 Ang %block LatticeVectors 1.394587 0.000000 0.000000 0.000000 1.394587 0.000000 0.000000 0.000000 1.000000 %endblock LatticeVectors NumberOfSpecies 1 NumberOfAtoms 4 %block ChemicalSpeciesLabel 1 28 Ni %endblock ChemicalSpeciesLabel AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 8.9168000 8.7888600 9.6866000 1 8.9168000 8.7888600 7.5067061 1 8.9168000 8.7888600 3.1011000 1 8.9168000 8.7888600 5.2809939 1 %endblock AtomicCoordinatesAndAtomicSpecies -- SELF-CONSISTENT FIELD -- PAO.BasisSize DZP MD.TypeOfRun CG MD.NumCGsteps 1000 MinSCFIterations 3 MaxSCFIterations 1000 SpinPolarized T MeshCutoff 500 Ry DM.MixingWeight 0.25 SCF.Mixer.History 6 # replace DM.NumberPulay #SCF.Mixer.Variant GR SCF.Mixer.Kick 3 DM.Tolerance 0.001 XC.functional GGA XC.authors PBE SolutionMethod diagon
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