Dear users, I am interested in simulation of Graphene ribbons doped with Fe. When I proceed with the spin-polarized calculations, the SCF in first CG run didn't converge. It is taking 500 SCF cycles or even more during convergence.
Should I change pulay parameters? Or Linear mixing schemes? If pulay then should I increase weight or number of pulay?? Also, what else should I correct to get faster convergence?? or Electronic temp should be reduced? My fdf file parameters are as follows: PAO.BasisSize DZP XC.functional GGA XC.authors PBE %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 49 0.0 %endblock Kgrid_Monkhorst_Pack MeshCutoff 370.0 Ry MaxSCFIterations 5000 SCF.Mixer.Method Pulay SCF.Mixer.Variant original SCF.Mixer.Weight 0.1 SCF.Mixer.History 2 SCF.Tolerance.DM 1.d-4 MD.TypeOfRun CG MD.MaxForceTol = 0.01 eV/Ang MD.NumCGsteps 5000 MD.VariableCell .false. SCF.Mix.First false SCF.Mix.AfterConvergence false SCF.RecomputeHAfterScf false SCF.Mix density SCF.Converge.DM true Spin polarized SCF.Mix.Spin all FixSpin false DM.InitSpinAF false WriteCoorXmol true SolutionMethod diagon Thank u so much... With Regards Anaya
