CLNT: Difference between revisions
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Description: {{TAG|CLNT}} selects for which species the core levels are calculated using the tag {{TAG|ICORELEVEL}}>0. | Description: {{TAG|CLNT}} selects for which species the core levels are calculated using the tag {{TAG|ICORELEVEL}}>0. | ||
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All atoms of the selected type are excited in the XAS calculation with {{TAG|ICORELEVEL}}=2. Hence, it is recommended that the excited atom is separated into a dedicated type with a single atom. Exciting multiple atoms in the supercell core-hole approach causes the interaction between core holes in neighboring atoms and should be avoided. Exciting multiple atoms in BSE proportionately increases the number of core states included in the BSE Hamiltonian and, hence, increases the computational cost of the calculation. | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|ICORELEVEL}}, {{TAG|CLN}}, {{TAG|CLL}}, {{TAG|CLZ}} | {{TAG|ICORELEVEL}}, {{TAG|CLN}}, {{TAG|CLL}}, {{TAG|CLZ}} | ||
Revision as of 13:31, 19 February 2025
CLNT = [integer]
| Default: CLNT | = 1 |
Description: CLNT selects for which species the core levels are calculated using the tag ICORELEVEL>0.
All atoms of the selected type are excited in the XAS calculation with ICORELEVEL=2. Hence, it is recommended that the excited atom is separated into a dedicated type with a single atom. Exciting multiple atoms in the supercell core-hole approach causes the interaction between core holes in neighboring atoms and should be avoided. Exciting multiple atoms in BSE proportionately increases the number of core states included in the BSE Hamiltonian and, hence, increases the computational cost of the calculation.
Related tags and articles
ICORELEVEL, CLN, CLL, CLZ