SCH calculations: Difference between revisions

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== 1) Make super cell for structure ==
== 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. ==
== 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 ==
== 3) Specify atom, ''n'' and ''l'' channels in the INCAR file corresponding to the core hole ==

Revision as of 12:33, 26 March 2019

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