I was doing a partial charge density and DOS calculation for a fully relaxed Cd13Se16 cluster. The calculations were Spin polarized. In PROCAR , in down spin LUMO band i saw the main charge contribution comes from two Selenium atom. the contribution of charge from other Se atoms are almost negligible. But when I'm trying to view the partial charges for the band 124 , its showing me equal contribution from all the Se atoms.
I've another query. For spin polarized case, PARTIAL charge density file for a band contains what? charge density for up and down spins for that band or (up+down) and (up-down) for that band??
While calculating the partial charge density is the occupancy of the band is multiplied or not?
looking for your suggestions and reply.
--- sjh
