SCH calculations: Difference between revisions
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== Make super cell for structure == | == Make super cell for structure == | ||
== Select one atom in the | == Select one atom in the POSCAR file that will carry the core-hole and provide a POTCAR file for that atom. == | ||
== Specify atom, <math>n</math> and <math>l</math> channels in the | == Specify atom, <math>n</math> and <math>l</math> channels in the INCAR file corresponding to the core hole == | ||
==Set important | == Set important INCAR flags controlling the XAS calculations and run calculation == | ||
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[[Category:Dielectric Properties]][[Category:XAS]][[Category:Howto]][[Category:VASP6]] | [[Category:Dielectric Properties]][[Category:XAS]][[Category:Howto]][[Category:VASP6]] | ||
Revision as of 12:31, 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:
- 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, and channels in the INCAR file corresponding to the core hole.
- Set important INCAR flags controlling the XAS calculations and run calculation.