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: