Thanks @Nick and @El-abed for your contribution. I tested with the following combinations:
DM.MixingWeight: 0.25, 0.05, 0.02 and 0.01 SCF.Mixer.History: 1, 3, 6 and 9 SCF.Mixer.Variant: original and GR SCF.Mixer.Kick: 3, 10 and 50 The high value of the mesh cut off is due to this calculation being part of a bigger study including two other metals (Cd and Pb) interacting with boron-nitride nanotubes. This value was obtained after convergence study. The only thing that makes the system converge is changing DZP by SZP. []'s, Camps On Fri, Aug 13, 2021 at 5:00 PM Nick Papior <nickpap...@gmail.com> wrote: > 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
