CH LSPEC: Difference between revisions
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This feature is only available from VASP version 6.0 or higher. | This feature is only available from VASP version 6.0 or higher. | ||
{{NB|warning|For XAS calculations it is strongly recommended to use the available GW PAW potentials for the {{TAG|POTCAR}} files, since many standard potentials don't have projectors with quantum numbers 2 or larger and the GW potentials are more exact for excited states than the standard potentials.}} | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 16:40, 6 December 2021
CH_LSPEC = [logical]
Default: CH_LSPEC = .FALSE.
Description: This flag controls whether the imaginary part of the dielectric function for a selected core electron is calculated and written to the OUTCAR file or not.
How to XAS spectra from core-hole calculations is explained here: SCH calculations.
This feature is only available from VASP version 6.0 or higher.
| Warning: For XAS calculations it is strongly recommended to use the available GW PAW potentials for the POTCAR files, since many standard potentials don't have projectors with quantum numbers 2 or larger and the GW potentials are more exact for excited states than the standard potentials. |
Related Tags and Sections
CH_SIGMA,CH_NEDOS,ICORELEVEL,CLNT,CLN,CLL,CLZ