SCH calculations

The calculations consist in principle of two steps:

Self-consistent electronic cycle with core hole.
Calculation of dielectric function of core electron with the band structure from the SCF run.

In the VASP implementation these two steps are all done in a single calculation. To run a successful XAS calculation the following steps have to be made:

Make super cell for structure.
Select one atom in the POSCAR file that will carry the core-hole and provide a POTCAR file for that atom.
Specify atom, $n$ and $l$ channels in the INCAR file corresponding to the core hole.
Set important INCAR flags controlling the XAS calculations and run calculation.

Make super cell for structure

Select one atom in the POSCAR file that will carry the core-hole and provide a POTCARBL file for that ato.

Specify atom, $n$ and $l$ channels in the INCAR file corresponding to the core hole

Set important INCAR flags controlling the XAS calculations and run calculation

Make super cell for structure

Select one atom in the POSCAR file that will carry the core-hole and provide a POTCARBL file for that ato.

Specify atom, n {\displaystyle n} and l {\displaystyle l} channels in the INCAR file corresponding to the core hole

Set important INCAR flags controlling the XAS calculations and run calculation

Specify atom, $n$ and $l$ channels in the INCAR file corresponding to the core hole