Hi,
It is well known that, for magnetic systems (magnetic molecule or solid), the numbers of spin-up and spin-down eletrons are different. However, I found it is difficult to directly obtain the numbers of spin-up and spin-down electrons after a spin-polarized calculation in ATK. If I do not intend to perform a mulliken analysis, can I directly obtain the number of unpaired electrons after a spin-polarized calculation (i.e. the respective number of spin-up and spind-down electrons, and this should be the basic information for the output file)? Because in some cases, for example, I need to know the quantum number of the highest occupied states of the magnetic systems, where the spin-up and spin-down states are not degenerate.
In addition, even though a mulliken analysis is performed, can I directly obtain the number of unpaired electrons ? Because for a complicated system, to count the unpaired electrons on every atoms and then add all of them one by one is very unconvenient.
BTW, there may be a bug in 2015. I found that, in "Transmission Analyzer", only the plot of spin-up eigenstates can be given, where the spin-down eigenstate can NOT be directly shown.(At the same time, in the viewer, open the corresponding "properties"window, there is No choice about isosurfaces for spin-down states. But the isosurfaces choice for spin-up state exists. )
Thank you!
