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 <[email protected]> wrote:
From: Marcos Veríssimo Alves <[email protected]> Subject: Re: [SIESTA-L] why SCF does not converge in nanoparticle? To: [email protected] 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 <[email protected]> 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
