JDFTx  1.2.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
coulomb-interaction

Syntax:

coulomb-interaction <truncationType> [<args> ...]

Description:

Optionally truncate the coulomb interaction. The available <truncationType>'s and the corresponding arguments are:

  • Periodic

    Standard periodic (untruncated) coulomb interaction (Default)

  • Slab <dir>=001|010|100

    Truncate coulomb interaction along the specified lattice direction. The other two lattice directions must be orthogonal to this one. Useful for slab-like geometries.

  • Cylindrical <dir>=001|010|100 [<Rc>=0]

    Truncate coulomb interaction on a cylinder of radius <Rc> bohrs with axis along specified lattice direction. The other two lattice directions must be orthogonal to this one. Rc=0 is understood to be the in-radius of the 2D Wigner-Seitz cell perpendicular to <dir>.

  • Wire <dir>=001|010|100

    Truncate coulomb interaction on the 2D Wigner-Seitz cell in the plane perpendicular to <dir>. The other two lattice directions must be orthogonal to this one. Useful for wire-like geometries.

  • Isolated

    Truncate coulomb interaction on the 3D Wigner-Seitz cell.

  • Spherical [<Rc>=0]

    Truncate coulomb interaction on a sphere of radius <Rc> bohrs. Rc=0 is understood to be the in-radius of the Wigner-Seitz cell.

For all the truncated modes, the charge density must be confined to a maximum separation of L/2 in each truncated direction, where L is the length of the unit cell in that direction or 2 Rc for Spherical and Cylindrical modes. The center of the charge density is not important and may cross unit cell boundaries.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:

coulomb-interaction Periodic

Back to: Input file documentation or Index of commands