Hi, Den lør. 23. mar. 2019 kl. 22.01 skrev Mina Sedighi <msedi...@uwaterloo.ca>:
> 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). > I don't know, I am no expert in your system. > And how can I calculate Mulliken charge distribution on the system? > Search for Mulliken in the siesta manual, it explicitly specifies how this is done. :) > > 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 > > 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>: >> >>> 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 >> > -- Kind regards Nick
