# KPOINTS

Sets up the kpoints. [Edit on GitHub]

## Keywords

- EPS_GEO

- FULL_GRID

- KPOINT

- PARALLEL_GROUP_SIZE

- SCHEME

- SYMMETRY

- UNITS

- VERBOSE

- WAVEFUNCTIONS

## Keyword descriptions

EPS_GEO: real = 1.00000000E-006

  Usage: EPS_GEO <real>

  Accuracy in symmetry determination. [Edit on GitHub]

FULL_GRID: logical = F

  Lone keyword: `T`

  Usage: FULL_GRID <LOGICAL>

  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 <integer>

  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` the number of k points in all 3 dimensions has to be supplied along with the keyword. For `MACDONALD` also the list of shifts. E.g. `MONKHORST-PACK 12 12 8`, `MACDONALD 4 4 4 0.25 0.25 0.25` [Edit on GitHub]

SYMMETRY: logical = F

  Lone keyword: `T`

  Usage: SYMMETRY <LOGICAL>

  Use symmetry to reduce the number of kpoints. [Edit on GitHub]

UNITS: string = B_VECTOR

  Usage: UNITS <value>

  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 <LOGICAL>

  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]