CLZ: Difference between revisions
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Description: {{TAG|CLZ}} selects a fractional or the full electron charge for the core hole in the core-excitation calculations with {{TAG|ICORELEVEL}}=2. | Description: {{TAG|CLZ}} selects a fractional or the full electron charge for the core hole in the core-excitation calculations with {{TAG|ICORELEVEL}}=2. | ||
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In [[Supercell core-hole theory|SCH]] {{TAG|CLZ}} can be used to introduce a fraction of the core hole. For example, a half-core hole can be created to simulate a transition state in the X-ray excitation process. | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 15:06, 19 February 2025
CLZ = [real]
| Default: CLZ | = 0 |
Description: CLZ selects a fractional or the full electron charge for the core hole in the core-excitation calculations with ICORELEVEL=2.
In SCH CLZ can be used to introduce a fraction of the core hole. For example, a half-core hole can be created to simulate a transition state in the X-ray excitation process.
Related tags and articles
ICORELEVEL, CLNT, CLN, CLL