Qtot is the valence charge for your system. So everything seems fine! NetCharge is an additional charge added to your system and thus would change Qtot correspondingly.
Den tor. 21. mar. 2019 kl. 22.11 skrev Mina Sedighi <msedi...@uwaterloo.ca>: > 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 > -- Kind regards Nick
