LDOS

Parameters needed to calculate the local density of states (LDOS). The LDOS is computed as $\rho (\mathbf{r},E)=\sum _{n,\mathbf{k}}|{\psi }_{n\mathbf{k}}(r){|}^2{w}_{\mathbf{k}}g(E-{\epsilon }_{n\mathbf{k}})$ 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]