Parameters needed to calculate the density of states (DOS) and the projected density of states (PDOS). [Edit on GitHub]



Keyword descriptions


Lone keyword: T

Controls the activation of the DOS calculation. [Edit on GitHub]

BROADENING: real = 1.00000000E-002 [eV]

Usage: BROADENING 0.01

Broadening α in Gaussians used in the DOS; \(\rho(E) = \sum_n \exp(((E-\varepsilon_n)/\alpha)^2)/( \sqrt{2\pi} \alpha)\). [Edit on GitHub]

ENERGY_STEP: real = 1.00000000E-002 [eV]

Usage: ENERGY_STEP 0.01

Resolution of the energy E when computing the \(\rho(E)\). [Edit on GitHub]

ENERGY_WINDOW: real = 1.00000000E+001 [eV]


Print DOS and PDOS in the energy window \([\varepsilon_\mathrm{VBM}-E_\mathrm{window}/2, \varepsilon_\mathrm{CBM}+E_\mathrm{window}/2]\), where VBM is the valence band maximum (or highest occupied molecular orbital, HOMO, for molecules) and CBM the conduction band minimum (or lowest unoccupied molecular orbital, LUMO, for molecules). [Edit on GitHub]

KPOINTS: integer[3] = -1 -1 -1

Usage: KPOINTS N_x N_y N_z

Monkhorst-Pack k-point mesh of size N_x, N_y, N_z for calculating the density of states (DOS). In GW, the KPOINT_DOS mesh is thus used as k-point mesh for the self-energy. For non-periodic directions α, choose N_α = 1. Automatic choice of the k-point mesh for negative values, e.g. KPOINTS_DOS -1 -1 -1 (automatic choice: N_α = 1 in non-periodic direction, 8 k-points in periodic direction). If you like to compute a band structure along a k-path, you can specify the k-path in &KPOINT_SET. [Edit on GitHub]