BANDGAP

BANDGAP = COMPACT | WEIGHT | KPOINT
Default: BANDGAP = COMPACT 

Description: BANDGAP determines the verbosity of the output for reporting the bandgap to the OUTCAR file.

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For semiconductor, the bandgap the direct and fundamental bandgap have a clear definition. For semimetals, the Fermi energy cuts through bands so the depending on the method one defines either a zero or a negative fundamental bandgap. For metals, defining a bandgap is not meaningful.

VBM: valence band maximum CBM: conduction band minimum

• 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.

Related tags and articles

EFERMI ISMEAR SIGMA

Examples that use this tag

References

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