KPOINTS

Sets up the kpoints. [Edit on GitHub]

Keywords

Keyword descriptions

EPS_GEO: real = 1.00000000E-006

Usage: EPS_GEO

Accuracy in symmetry determination. [Edit on GitHub]

FULL_GRID: logical = F

Lone keyword: T

Usage: FULL_GRID

Use full non-reduced kpoint grid. [Edit on GitHub]

KPOINT: real[4]

Keyword can be repeated.

Usage: KPOINT x y z w

Specify kpoint coordinates and weight. [Edit on GitHub]

PARALLEL_GROUP_SIZE: integer = -1

Usage: PARALLEL_GROUP_SIZE

Number of processors to be used for a single kpoint. This number must divide the total number of processes. The number of groups must divide the total number of kpoints. Value=-1 (smallest possible number of processes per group, satisfying the constraints). Value=0 (all processes). Value=n (exactly n processes). [Edit on GitHub]

SCHEME: string

Usage: SCHEME {KPMETHOD} {integer} {integer} ..

References: Monkhorst1976, MacDonald1978

Kpoint scheme to be used. Available options are:

  • NONE

  • GAMMA

  • MONKHORST-PACK

  • MACDONALD

  • GENERAL

For MONKHORST-PACK and MACDONALD the number of k points in all 3 dimensions has to be supplied along with the keyword. E.g. MONKHORST-PACK 12 12 8 [Edit on GitHub]

SYMMETRY: logical = F

Lone keyword: T

Usage: SYMMETRY

Use symmetry to reduce the number of kpoints. [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]

VERBOSE: logical = F

Lone keyword: T

Usage: VERBOSE

Verbose output information. [Edit on GitHub]

WAVEFUNCTIONS: enum = COMPLEX

Usage: WAVEFUNCTIONS REAL

Valid values:

  • REAL Use real wavefunctions (if possible by kpoints specified).

  • COMPLEX Use complex wavefunctions (default).

Use real/complex wavefunctions if possible. [Edit on GitHub]