No problem! Still though you would like to do a convergence test for Mesh cut off because you might get surprised that you do not need that much energy even when including the metals. Really eager to see the update of this work. Good luck! 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: Sunday, 15 August 2021 6:04 AM To: siesta-l@uam.es<mailto:siesta-l@uam.es> Subject: Re: [SIESTA-L] << SCF convergence issues >> 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<mailto: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<mailto: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/<https://protect-au.mimecast.com/s/nvOeCK1DvKT2JM0LoCM8qb3?domain=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/<https://protect-au.mimecast.com/s/nvOeCK1DvKT2JM0LoCM8qb3?domain=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/)
