meaning of PARCHG for unoccupied bands

[awang95]

Hi,

I have generated some PARCHG files for both occupied and unoccupied bands according to the wiki page "Band decomposed charge densities", and am wondering: what is the meaning of a partial charge density given by the PARCHG for an unoccupied band? Could we interpret it as the charge density that the band would provide should that band become occupied?

I've attached the INCAR I've used to generate the PARCHG, an example for a pair of occupied and unoccupied bands, and other relevant files

thanks!

[fabien_tran1]

Hi,

Yes, for an unoccupied band the calculated charge density corresponds to the case of a full occupancy of that band.

[awang95]

thanks!