PLANAR_COUNTER_CHARGE

References: Chai2024

Define the parameters for the planar counter charge density [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• DIST_EDGE

• GAU_C

• PARALLEL_PLANE

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &PLANAR_COUNTER_CHARGE ON

Description: Controls the activation of the planar counter charge section

[Edit on GitHub]

DIST_EDGE

Type: real
Default: [angstrom]
Usage: DIST_EDGE 1.0

Description: Controls the distance between the center of the Gaussian and the cell boundary

[Edit on GitHub]

GAU_C

Type: real
Default: [angstrom]
Usage: GAU_C 0.1

Description: Controls the spread of the Gaussian distribution

[Edit on GitHub]

PARALLEL_PLANE

Type: enum
Default: XY
Usage: PARALLEL_PLANE XY

Description: The coordinate plane that the surface is parallel to.

Valid values:

• XY Parallel to XY

• YZ Parallel to YZ

• XZ Parallel to XZ

[Edit on GitHub]