Dear Mighfar, Thanks for your reply. I have some questions; 1) what does it mean "specifying the angles without constrained_magnetization flag"? I mean I don't understand what will be the use of angles without constraining the magnetization and how the code will use it! 2) about the raidius, if that's slightly smaller than the half of the position between two atoms, I expect it should give almost correct number of charges for atoms, but for example for carbon atoms I'm getting 0.65! why this charge is so small?
Thanks, ----------------------------------- Sahar Mirshamsi Quantum Theory Project (QTP) and Physics Department, University of Florida
