For QE when a species needs to have site dependent spin or U (something as simple as an anti-ferromagnetic material) then that species is treated semi-separately. This kinda messes with OCEAN. Need to re-write the pawsetup.x and maybe some other scripts to get around this.
For QE when a species needs to have site dependent spin or U (something as simple as an anti-ferromagnetic material) then that species is treated semi-separately. This kinda messes with OCEAN. Need to re-write the pawsetup.x and maybe some other scripts to get around this.