Ok... I hadn't paid attention to your DM.MixingWeight. Your particle has quite a few atoms... If your DM.MixingWeight is too large, it will never converge properly. Or, maybe it will, but you'll wait a lifetime... Try setting DM.MixingWeight to something like 0.05 or even lower. One more thing, to speed things up: vacuum comes practically for free in Siesta, as opposed to plane-waves. Since you have a cluster (a big molecule, essentially), you don't need to use kgrid_cutoff. Increase the size of your cell so that the minimum separation between images is large enough and do a gamma-point only calculation. And, for a good calculation, DM.Tolerance should be set to the default value or lower still.
Marcos On Thu, Apr 22, 2010 at 6:19 PM, mahshid hezary <he_mahs...@yahoo.com>wrote: > Dear Marcos, > > > Two things. First, quite basic: what do you mean by "does not converge"? > Can you give >more detail on that? > > I mean that after 500 iterations there is a fluctuation in fermi energy > and therfore the difference between the DM elements dose not converge even > for DM.Tolerance about 0.001. > > > >Try increasing your cutoff to something between 200-300 Ry and see if scf > convergence >improves. It will be slower, but if convergence is better, > it'll be worth it. > > If you mean MeshCutOff energy, I have incresed it to 350 Ry, again no > convergence!? > > Regards, > Mahshid > --- On *Wed, 4/21/10, Marcos Veríssimo Alves < > marcos.verissimo.al...@gmail.com>* wrote: > > > From: Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com> > Subject: Re: [SIESTA-L] why SCF does not converge in nanoparticle? > To: siesta-l@uam.es > Date: Wednesday, April 21, 2010, 5:22 PM > > > Mahshid, > > Two things. First, quite basic: what do you mean by "does not converge"? > Can you give more detail on that? > > Second, for you to try. Oxygen is an element with a pseudo that can be > quite hard. I am not sure what a good cutoff would be for O, but I'd guess > 150 would be the bare minimum. Try increasing your cutoff to something > between 200-300 Ry and see if scf convergence improves. It will be slower, > but if convergence is better, it'll be worth it. > > Marcos > > On Wed, Apr 21, 2010 at 12:46 PM, mahshid hezary > <he_mahs...@yahoo.com<http://us.mc572.mail.yahoo.com/mc/compose?to=he_mahs...@yahoo.com> > > wrote: > >> Hi Dear User >> I want to calculate nanoparticle properties of ZnO with siesta. but SCF >> does not converge.for more discription my fdf is below. >> why SCF does not converge? >> Best Regards. >> Mahshid >> >> >> SystemLabel ZnO >> NumberOfAtoms 72 >> NumberOfSpecies 2 >> >> %block ChemicalSpeciesLabel >> 1 30 Zn >> 2 8 O >> %endblock ChemicalSpeciesLabel >> >> AtomicCoordinatesFormat Ang >> LatticeConstant 1.0 Ang >> >> %block LatticeVectors >> 31.3564842311 -18.1036746116 0.0000000000 >> 0.0000000000 32.9578494821 0.0000000000 >> 0.0000000000 0.0000000000 42.0795501907 >> %endblock LatticeVectors >> >> >> %block AtomicCoordinatesAndAtomicSpecies >> 0.9380499213 1.6247499145 0.0000000000 1 >> 3.7521990571 0.0000001529 0.0000000000 1 >> 6.5663485067 -1.6247497890 0.0000000000 1 >> 0.9380499213 4.8742495179 0.0000000000 1 >> 3.7521990571 3.2494997564 0.0000000000 1 >> 6.5663485067 1.6247498144 0.0000000000 1 >> 0.9380499213 1.6247499145 5.2068999762 1 >> 3.7521990571 0.0000001529 5.2068999762 1 >> 6.5663485067 -1.6247497890 5.2068999762 1 >> 0.9380499213 4.8742495179 5.2068999762 1 >> 3.7521990571 3.2494997564 5.2068999762 1 >> 6.5663485067 1.6247498144 5.2068999762 1 >> 0.9380499213 1.6247499145 10.4137999520 1 >> 3.7521990571 0.0000001529 10.4137999520 1 >> 6.5663485067 -1.6247497890 10.4137999520 1 >> 0.9380499213 4.8742495179 10.4137999520 1 >> 3.7521990571 3.2494997564 10.4137999520 1 >> 6.5663485067 1.6247498144 10.4137999520 1 >> 1.8760995283 0.0000000767 2.6034499879 1 >> 4.6902489779 -1.6247498658 2.6034499879 1 >> 7.5043981142 -3.2494996268 2.6034499879 1 >> 1.8760995283 3.2494996802 2.6034499879 1 >> 4.6902489779 1.6247497377 2.6034499879 1 >> 7.5043981142 -0.0000000233 2.6034499879 1 >> 1.8760995283 0.0000000767 7.8103499641 1 >> 4.6902489779 -1.6247498658 7.8103499641 1 >> 7.5043981142 -3.2494996268 7.8103499641 1 >> 1.8760995283 3.2494996802 7.8103499641 1 >> 4.6902489779 1.6247497377 7.8103499641 1 >> 7.5043981142 -0.0000000233 7.8103499641 1 >> 1.8760995283 0.0000000767 13.0172503611 1 >> 4.6902489779 -1.6247498658 13.0172503611 1 >> 7.5043981142 -3.2494996268 13.0172503611 1 >> 1.8760995283 3.2494996802 13.0172503611 1 >> 4.6902489779 1.6247497377 13.0172503611 1 >> 7.5043981142 -0.0000000233 13.0172503611 1 >> 0.9380499213 1.6247499145 1.9786221088 2 >> 3.7521990571 0.0000001529 1.9786221088 2 >> 6.5663485067 -1.6247497890 1.9786221088 2 >> 0.9380499213 4.8742495179 1.9786221088 2 >> 3.7521990571 3.2494997564 1.9786221088 2 >> 6.5663485067 1.6247498144 1.9786221088 2 >> 0.9380499213 1.6247499145 7.1855220845 2 >> 3.7521990571 0.0000001529 7.1855220845 2 >> 6.5663485067 -1.6247497890 7.1855220845 2 >> 0.9380499213 4.8742495179 7.1855220845 2 >> 3.7521990571 3.2494997564 7.1855220845 2 >> 6.5663485067 1.6247498144 7.1855220845 2 >> 0.9380499213 1.6247499145 12.3924220608 2 >> 3.7521990571 0.0000001529 12.3924220608 2 >> 6.5663485067 -1.6247497890 12.3924220608 2 >> 0.9380499213 4.8742495179 12.3924220608 2 >> 3.7521990571 3.2494997564 12.3924220608 2 >> 6.5663485067 1.6247498144 12.3924220608 2 >> 1.8760995283 0.0000000767 4.5820720967 2 >> 4.6902489779 -1.6247498658 4.5820720967 2 >> 7.5043981142 -3.2494996268 4.5820720967 2 >> 1.8760995283 3.2494996802 4.5820720967 2 >> 4.6902489779 1.6247497377 4.5820720967 2 >> 7.5043981142 -0.0000000233 4.5820720967 2 >> 1.8760995283 0.0000000767 9.7889720729 2 >> 4.6902489779 -1.6247498658 9.7889720729 2 >> 7.5043981142 -3.2494996268 9.7889720729 2 >> 1.8760995283 3.2494996802 9.7889720729 2 >> 4.6902489779 1.6247497377 9.7889720729 2 >> 7.5043981142 -0.0000000233 9.7889720729 2 >> 1.8760995283 0.0000000767 14.9958720487 2 >> 4.6902489779 -1.6247498658 14.9958720487 2 >> 7.5043981142 -3.2494996268 14.9958720487 2 >> 1.8760995283 3.2494996802 14.9958720487 2 >> 4.6902489779 1.6247497377 14.9958720487 2 >> 7.5043981142 -0.0000000233 14.9958720487 2 >> %endblock AtomicCoordinatesAndAtomicSpecies >> >> MeshCutoff 150 Ry >> Kgrid_Cutoff 10. Ang >> PAO.BasisSize DZP >> >> MaxSCFIterations 500 >> DM.Tolerance 0.1000000000E-02 >> DM.NumberPulay 8 >> DM.MixingWeight 0.3 >> XC.authors PBE >> XC.functional GGA >> ElectronicTemperature 30.0 meV >> SolutionMethod diagon # OrderN or Diagon >> >> LongOutput .true. >> MD.UseSaveXV .true. >> SaveRho .true. >> >> WriteEigenvalues .true. >> >> %block ProjectedDensityOfStates >> -30.00 30.00 0.020 500 eV >> %endblock ProjectedDensityOfStates >> >> >> > >
