LDOS

Parameters needed to calculate the local density of states (LDOS). The LDOS is computed as \(\rho(\mathbf{r},E) = \sum\limits_{n,\mathbf{k}} |\psi_{n\mathbf{k}}(r)|^2\, w_\mathbf{k}\, g(E-\varepsilon_{n\mathbf{k}})\) using the Gaussian weight function \(g(x) = \exp(x^2/\alpha^2)/(\sqrt{2\pi}\alpha)\), \(\alpha\) is the broadening from the &DOS section, and the k-point weight \(w_\mathbf{k}\). The k-mesh is taken from the &DOS section. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• BIN_MESH

• INTEGRATION

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Activates the local VBM CBM gap calculation. [Edit on GitHub]

BIN_MESH: integer[2] = 10 10

Usage: BIN_MESH n m

Mesh of size n x m for binning the space coordinates x and y of the LDOS \(\rho(x,y,E)\). If -1, no binning is performed and the fine x, y resolution of the electron density from SCF is used. [Edit on GitHub]

INTEGRATION: enum = Z

Usage: INTEGRATION Z

Valid values:

• X Integrate over x coordinate (not yet implemented).

• Y Integrate over y coordinate (not yet implemented).

• Z Integrate over z coordinate.

• NONE No integration, print cube file as function of x,y,z (not yet implemented).

Defines whether the LDOS is integrated along a coordinate. As an example, for INTEGRATION Z, the LDOS \(\rho(x,y,E) = \int dz\, \rho(x,y,z,E)\) is computed. [Edit on GitHub]