Dear Nick, Thank you for your reply. It is good news. But what is the reason of destroying MnO2 structure (Oxygen atoms are opened from the structure). And how can I calculate Mulliken charge distribution on the system?
Best regards Mina Get Outlook for Android<https://aka.ms/ghei36> On Fri, Mar 22, 2019 at 5:01 PM -0400, "Nick Papior" <nickpap...@gmail.com<mailto:nickpap...@gmail.com>> wrote: 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<mailto: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
