Thank you for your reply Rajan. Can I use the DZP basis set for any species in my system, except titanium (Mg, O, F)? For the XC.authors option, do I choose CA?
Here is my input.fdf file. SystemName 2Slabs10Ang SystemLabel 2Slabs10Ang NumberOfAtoms 108 NumberOfSpecies 4 %block ChemicalSpeciesLabel 1 12 Mg 2 9 F 3 22 Ti 4 8 O %endblock ChemicalSpeciesLabel %block PAO.BasisSizes Mg DZP F DZP O DZP %endblock PAO.BasisSizes PAO.BasisType split %block PAO.Basis Ti 5 1.91 n=3 0 1 E 93.95 5.20 5.69946662616249 1.00000000000000 n=3 1 1 E 95.47 5.20 5.69941339465994 1.00000000000000 n=4 0 2 E 96.47 5.60 6.09996398975307 5.09944363262274 1.00000000000000 1.00000000000000 n=3 2 2 E 46.05 4.95 5.94327035784617 4.70009988294302 1.00000000000000 1.00000000000000 n=4 1 1 E 0.50 1.77 3.05365979938936 1.00000000000000 %endblock PAO.Basis XC.functional LDA XC.authors CA # SaveRho .true. # SCF options DM.MixingWeight 0.005 # New DM amount for next SCF cycle DM.Tolerance 1.d-5 # Tolerance in maximum difference SolutionMethod diagon # OrderN or Diagon DM.UseSaveDM .true. MaxSCFIterations 300 MeshCutoff 120 Ry MD.TypeOfRun CG MD.NumCGsteps 8000 MD.InitialTemperature 300.0 K MD.TargetTemperature 300.0 K MD.MaxForceTol 0.04 eV/ang WaveFuncKPointsScale ReciprocalLatticeVectors %block WaveFuncKPoints 0.000 0.000 0.000 from 1 to 5 # Gamma point wavefunction 1 to 5 %endblock WaveFuncKPoints DM.PulayOnFile F DM.NumberPulay 3 LatticeConstant 1 Ang %block LatticeVectors 9.2460000000 0.0000000000 0.0000000000 0.0000000000 9.2460000000 0.0000000000 0.0000000000 0.0000000000 80.0000000000 %endblock LatticeVectors WarningMinimumAtiomicDistance 1.0 Ang AtomicCoordinatesFormat NotScaledCartesianAng %block AtomicCoordinatesAndAtomicSpecies < Coord.fdf On Fri, Aug 26, 2016 at 2:02 PM, RAJAN SINGH <singhrajan.i...@gmail.com> wrote: > You can use DZP basis set > > On 26-Aug-2016 11:31 pm, "Dan Gil" <dgil...@gmail.com> wrote: > >> Hello, >> >> I am simulating rutile TiO2 and sellaite MgF2 crystals in slab geometry. >> I think that I have to use LDA since Titanium has semicore states. >> >> I have found Ti, O, and Mg Basis sets and pseudopotentials on the SIESTA >> team's website. But with the little experience I have I wish I could find a >> Fluorine basis set instead of generating one. Is there one available? >> >> Best Regards, >> >> Dan >> >
