BANDGAP: Difference between revisions
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{{TAGDEF|BANDGAP|COMPACT {{!}} WEIGHT {{!}} KPOINT|COMPACT}} | {{TAGDEF|BANDGAP|COMPACT {{!}} WEIGHT {{!}} KPOINT|COMPACT}} | ||
Description: {{TAG|BANDGAP}} determines the verbosity | Description: {{TAG|BANDGAP}} determines the verbosity for reporting the bandgap to the OUTCAR file. | ||
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For metals, defining a bandgap is not meaningful.]] | For metals, defining a bandgap is not meaningful.]] | ||
The bandgap of the system separates the occupied valence bands from the unoccupied conduction bands. | |||
Of particular interest are the fundamental bandgap between valence band maximum (VBM) and conduction band minimum (CBM) and the direct bandgap at a single '''k''' point. | |||
{{TAG|BANDGAP}} controls how VASP reports the bandgap information. | |||
The following options exist: | |||
*{{TAG|BANDGAP}}=COMPACT | *{{TAG|BANDGAP}}=COMPACT | ||
: Uses Fermi weights to decide what valence and conduction bands are. Reports the VBM, CBM, and fundamental gap to the OUTCAR file. | : Uses Fermi weights to decide what valence and conduction bands are. Reports the VBM, CBM, and fundamental gap to the OUTCAR file. | ||
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{{sc|BANDGAP|Examples|Examples that use this tag}} | {{sc|BANDGAP|Examples|Examples that use this tag}} | ||
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density of States]] | [[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density of States]] | ||
Revision as of 12:19, 17 October 2023
BANDGAP = COMPACT | WEIGHT | KPOINT
Default: BANDGAP = COMPACT
Description: BANDGAP determines the verbosity for reporting the bandgap to the OUTCAR file.
The bandgap of the system separates the occupied valence bands from the unoccupied conduction bands. Of particular interest are the fundamental bandgap between valence band maximum (VBM) and conduction band minimum (CBM) and the direct bandgap at a single k point.
BANDGAP controls how VASP reports the bandgap information. The following options exist:
- BANDGAP=COMPACT
- Uses Fermi weights to decide what valence and conduction bands are. Reports the VBM, CBM, and fundamental gap to the OUTCAR file.
- BANDGAP=WEIGHT
- Uses Fermi weights to decide what valence and conduction bands are. Provides a comprehensive report of all band extrema.
- BANDGAP=KPOINT
- Considers each k point individually to decide what valence and conduction bands are. Provides a comprehensive report of all band extrema.