Hello everyone, I have a question regarding constrained magnetization calculations. I notice in the manual that both multiplicity and tot_magnetization are integers. However, systems are not always found in an integer spin state. Furthermore, being able to specify a non-integer spin state is useful for making systems converge to a particular desired solution.
At the moment, the only way I can specify a non-integer spin state is by using the nelec/nelup/neldw combination. The manual says this is obsolete though, and to use the other variables instead. Should (at least one) of these be changed to a real instead of an integer? Thanks, Lex Kemper Department of Physics & QTP University of Florida
