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
