Dear Saif Ullah,
Thank you for your reply. I used another .CIF file of the structure and the problem of system's degradation was solved. Could you please give me some ideas for accelerating the runs. I have thousands of atoms and CG relaxation takes a lot of time. I have used split szp basis and non-spin polarized state. Thank you so much in advance. Regards, Mina ________________________________ From: [email protected] <[email protected]> on behalf of sullah <[email protected]> Sent: March 25, 2019 6:45:16 PM To: [email protected] Subject: Re: [SIESTA-L] Qtot is not zero Dear Mine, Could you please send the first and last geometry of your structure? The output file might also be helpful. Regards, Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 Cell# +55 32 9824-2176 https://www.researchgate.net/profile/Saif_Ullah41 Em 23.03.2019 07:24, Mina Sedighi escreveu: 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" <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>>: 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
