manage_cls

This program manages core level shift (CLS) calculations with VASP of systems containing many atoms that shall be evaluated at once. Initial state core level energies can be calculated straightforwardly for all orbitals of all atoms in a system at once, but final state energies need to be calculated for each atom and orbital at once, since the overall electron density needs to be relaxed. This requires a lot of manual work. This program seeks to automatize everything, such that you can calculate initial state and final state energies as well as final state effects of many atoms (all of a certain element) in a system at once.

Setup mode

The setup mode prepares the folders with the global initial state calculation and one final state calculation per selected atom. In the current folder, all input files for a VASP final state calculation need to be present:

• POSCAR (without separation of one atom to the end, as usual for FS)
• POTCAR
• KPOINTS
• INCAR: In this file, all commands for a CLS calculation need to be noted (see section).

The orbital that shall be investigated in each atom of the chosen element needs to be noted there, for example:

ICORELEVEL = 2
CLNT = 4
CLN = 4
CLL = 3
CLZ = 0.5

The Fermi energy E(Fermi) can be found by searching in the OUTCAR file:

grep "Fermi energy" OUTCAR