CH LSPEC: Difference between revisions
No edit summary |
No edit summary |
||
| Line 6: | Line 6: | ||
This feature is only available from VASP version 6.0 or higher. | This feature is only available from VASP version 6.0 or higher. | ||
The type of broadening for the spectra is chosen by {{TAG|ISMEAR}}. We recommend to use Gaussian broadening in the calculations ({{TAG|ISMEAR}}=0). | |||
{{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.}} | {{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.}} | ||
Revision as of 09:11, 27 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.
The type of broadening for the spectra is chosen by ISMEAR. We recommend to use Gaussian broadening in the calculations (ISMEAR=0).
| 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