Sasa

Dear all, I want to calculate the band structure and RPA absorption spectrum of ferromagnetic Ni where one of the atom has a core-hole. For this purpose is it sufficient to create a super-cell with one of the Ni atom replaced with a new species where one of the elctron is removed from a core state (setting its occupancy to 1 instead of 2) and adding an electron to the super cell as a background charge? Any advice would be greatly appreciated Zuanni

Dear All, I was wondering if it is possible to calculate the band structure starting...