CURVE

Controls the printing of broadened DOS/PDOS curves. [Edit on GitHub]

Subsections

• BROADEN

Keywords

• ENERGY_UNIT

• ENERGY_ZERO

Keyword descriptions

ENERGY_UNIT

Type: enum
Default: HARTREE
Usage: ENERGY_UNIT HARTREE

Description: Energy unit used for the printed DOS/PDOS energy axis. Intensities are converted consistently to the selected energy unit.

Valid values:

• HARTREE Print energies in Hartree (a.u.).

• EV Print energies in electronvolt.

Mentions: ⭐Density of States

[Edit on GitHub]

ENERGY_ZERO

Type: enum
Default: AUTO
Usage: ENERGY_ZERO AUTO

Description: Reference energy used for the printed DOS/PDOS energy axis. With AUTO, the Fermi energy is used if smearing is enabled or fractional occupations are found; otherwise the highest occupied crystal orbital is used.

Valid values:

• AUTO Choose FERMI for smeared or fractionally occupied systems, otherwise HOCO.

• ABSOLUTE Print absolute orbital energies.

• FERMI Shift orbital energies by the Fermi energy.

• HOCO Shift orbital energies by the highest occupied crystal orbital.

Mentions: ⭐Density of States

[Edit on GitHub]