[Pw_forum] Fractional magnetization
lex at phys.ufl.edu
Thu Apr 23 18:35:12 CEST 2009
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 The manual says this is
obsolete though, and to use the other variables instead.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?
Department of Physics & QTP
University of Florida
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