Dear all users of FLEUR,
I would like to use the FLEUR-code to calculate the energy levels of the inner-shell electrons in the case of elemental substitution. In other words, I would like to know the energy atomic energy levels of the inner-shell electrons of the surrounding atoms when some of the atoms in the supercell are changed to various atoms. Of course, it is difficult to calculate the absolute value of the energy levels, but we hope to know the relative energy change (chemical shift).
I know that part of the JL-VMD project is creating a database of XPS spectra of various alloys. FLEUR-code is used for the calculation of this database, but I could not understand how to calculate XPS spectra although I read the manual.
The method for calculating XPS spectra is patented, but is it not available to the public at this time? I would appreciate it if someone could tell me how to do it.