Hello everybody, I am trying to perform a calculation of a charged system composed of a molecule of Si5H12 with an extra electron (and in the future also one less electron) so I set:
NetCharge -1.00 SpinPolarized .true. FixSpin .true. TotalSpin 1.0 But the calculation even for this small system does not converge. If I put SpinPolarization .false. the calculation converges rapidly but I am not sure that it's correct. recently I added also: SimulateDoping .true. It helps only slightly but convergence is still far from beying achieved. These are the other parameters of my input file: ---------------------------------------------------------------------- SystemName SiH SystemLabel SiH #(1) SPECIES AND ATOMS NumberOfAtoms 17 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 14 Si # Species index, atomic number, species label 2 1 H # Species index, atomic number, species label %endblock ChemicalSpeciesLabel #(2) FUNCTIONAL xc.functional GGA xc.authors PBE SpinPolarized .true. FixSpin .true. TotalSpin 1.0 MeshCutoff 150 Ry NetCharge -1.00 SimulateDoping .true. #(3) BASIS PAO.SplitTailNorm .true. #(4) SCF OPTIONS MaxSCFIterations 4000 DM.MixingWeight 0.01 DM.Tolerance 1.d-4 DM.NumberPulay 3 SolutionMethod Diagon ElectronicTemperature 300 K #(5) MD OPTIONS MD.TypeOfRun CG MD.NumCGsteps 1000 #(6) OUTPUT OPTIONS #(7) CRYSTAL STRUCTURE LatticeConstant 30.0 Ang %block LatticeVectors 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 %endblock LatticeVectors #(8) ATOMIC COORDINATES AtomicCoordinatesFormat NotScaledCartesianAng AtomicCoordinatesAndAtomicSpecies < Si-H.siesta ---------------------------------------------------------------------- I hope someone has a hint. Thanck you very much in advance. L.
