BANDSTRUCTURE

Parameters needed to set up a calculation for electronic level energies of molecules and the electronic band structure of materials from post-SCF schemes (GW, perturbative spin-orbit coupling). Also, the density of states (DOS), projected density of states (PDOS), local density of states (LDOS), local valence band maximum (LVBM), local conduction band minimum (LCBM) and local band gap can be calculated. Please note that all methods in this section start from a Gamma-only DFT SCF. You need to make sure that the cell chosen in the DFT SCF is converged in the cell size. Band structures are computed for the primitive cell (i.e. the smallest possible unit cell of the input structure which is detected automatically). Moreover, spin-orbit coupling (SOC) on eigenvalues and band structures is available using Hartwigsen-Goedecker-Hutter pseudopotentials. [Edit on GitHub]

Subsections

• BANDSTRUCTURE_PATH
• DOS
• GW
• SOC

Keywords

• SECTION_PARAMETERS

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Controls the activation of the band structure calculation. [Edit on GitHub]