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: integer = 0

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

SPECIAL_POINT: string

Keyword can be repeated.

Usage: SPECIAL_POINT GAMMA 0.0 0.0 0.0

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

UNITS: string = B_VECTOR

Usage: UNITS

Special k-points are defined either in units of reciprocal lattice vectors or in Cartesian coordinates in uints 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]