Dear Expert,
I have a system in which a CrSn cluster is embedded on a stanene sheet. I have calculated the Mulliken spin density for the whole system. I was wondering whether it is possible to obtain the Mulliken population for only the Cr atom, or if I need to follow same approach, such as calculating the Mulliken population by adding a separate transition metal (TM) atom and then evaluating it.
Currently, I calculate the Mulliken population for the entire system using the following script:
# -------------------------------------------------------------
# Mulliken Population
# -------------------------------------------------------------
mulliken_population = MullikenPopulation(configuration)
nlsave('MP.hdf5', mulliken_population)
nlprint(mulliken_population)
