KPOINT_SET

Section can be repeated.

Specifies a k-point line to be calculated. [Edit on GitHub]

Keywords

• NPOINTS

• SPECIAL_POINT

• UNITS

Keyword descriptions

NPOINTS

Type: integer
Default: 0

Description: Number of k-points along the line. [Edit on GitHub]

SPECIAL_POINT

Type: string[ ]
Repeatable: yes
Usage: SPECIAL_POINT GAMMA 0.0 0.0 0.0

Description: Name and coordinates of a special k-point [Edit on GitHub]

UNITS

Type: string
Default: B_VECTOR
Usage: UNITS

Description: Special k-points are defined either in units of reciprocal lattice vectors or in Cartesian coordinates in units of 2Pi/len. B_VECTOR: in multiples of the reciprocal lattice vectors (b). CART_ANGSTROM: In units of 2Pi/Angstrom. CART_BOHR: In units of 2Pi/Bohr. [Edit on GitHub]