SCH calculations: Difference between revisions
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In the VASP implementation these two steps are all done in a single calculation. | 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: | To run a successful XAS calculation the following steps have to be made: | ||
== Make super cell for structure == | == 1) 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. == | == 2) Select one atom in the POSCAR file that will carry the core-hole and provide a POTCAR file for that atom. == | ||
== Specify atom, | == 3) Specify atom, {\displaystyle n} and {\displaystyle l} channels in the INCAR file corresponding to the core hole == | ||
== Set important INCAR flags controlling the XAS calculations and run calculation == | == 4) 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 12:32, 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: