Dear Sahar, A non collinear calculation itself allows the magnetizations to be kept in generic directions; the use of constraints imposes further restrictions that can cause problems at times! So you can specify directions using angle1 & angle2 without using further constraints on them.
0.65 for Carbon is really small. Generally 60 to 80% (of atomic) charge is contained in that sphere (unless the charges are completely delocalized throughout the system!). I don't know why in your case that is so. Mighfar Imam, JNCASR Bangalore, India. > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
