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:

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

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