Dear all,
I solved SCF convergence problem by playing with SCF.Mixingweight and SCF.Mixing History. Now I have a problem with Qtot. I defined NetCharge flag to 0, but Mulliken atomic charges calculated by Siesta are wrong. Qtot in the system is 340! Oxygen atoms of water have positive charge of about 6. Zn2+ charge is about 11 and K+ charge is 0.1!! My .fdf commands are as follow: SystemName small SystemLabel small NumberOfAtoms 86 NumberOfSpecies 6 %block Chemical_Species_label 1 25 Mn 2 1 H 3 19 K 4 8 O 5 16 S 6 30 Zn %endblock Chemical_Species_label PAO.BasisType split PAO.BasisSize SZP PAO.EnergyShift 0.02 Ry MeshCutoff 200 Ry kgrid.Cutoff 3.655 Ang # half of the smallest lattice vector SCF.Mix Hamiltonian SCF.Mixer.Method Pulay MaxSCFIterations 1000 SCF.H.Tolerance 2.d-3 eV SCF.Mixer.Weight 0.01 SCF.Mixer.History 2 ElectronicTemperature 300 K XC.Functional GGA XC.Authors PBE MD.TypeOfRun CG MD.NumCGsteps 200 MD.MaxDispl 0.05 Ang MD.MaxForceTol 0.04 eV/Ang MD.VariableCell NetCharge 0 %block Geometry.Constraints atom from 1 to 4 %endblock Geometry.Constraints Can anyone guide me how I can solve this problem? Thank you so much. Regards, Mina
