What did you play with for mixing weights and kick etc? A mixing weight of 0.25 is pretty high, if not excessively high in this case. :)
Did you try, say 0.02, or something like that? Also, kicks are *only* necessary when you have problems with stalls in convergence. If you stall after 50 SCF, you should have a kick at that point, but definitely not at every 3rd SCF, that may worsen your convergence. Den tor. 12. aug. 2021 kl. 22.02 skrev I. Camps <ica...@gmail.com>: > 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 > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
