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

Type: logical
Default: F
Lone keyword: T

Description: Activates the local VBM CBM gap calculation.

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BIN_MESH

Type: integer[2]
Default: 10 10
Usage: BIN_MESH n m

Description: 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.

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INTEGRATION

Type: enum
Default: Z
Usage: INTEGRATION Z

Description: 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.

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).

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