[Pw_forum] Fractional magnetization

[Lex Kemper]

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 The manual says this is 
obsolete though, and to use the other variables instead.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