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 > > >
