CURVE

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

Subsections

Keywords

Keyword descriptions

ENERGY_UNIT: enum = HARTREE

Usage: ENERGY_UNIT HARTREE

Valid values:

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

  • EV Print energies in electronvolt.

Mentions: ⭐Density of States

Energy unit used for the printed DOS/PDOS energy axis. Intensities are converted consistently to the selected energy unit. [Edit on GitHub]

ENERGY_ZERO: enum = AUTO

Usage: ENERGY_ZERO AUTO

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

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. [Edit on GitHub]