CASTEP cell keywords and data blocks
This topic contains a list of all of the keywords and data blocks that may be included in the .cell
input file, grouped by
function.
The .cell
file is hidden by default. Select Tools | Folder
Options... | View | Show hidden files and folders from the menu bar in the Windows File Explorer to access the file.
The following sections are included:
- Cell lattice vectors
- Ionic positions
- Ionic velocities
- Brillouin zone sampling k-points
- q-vectors for phonon calculations
- Cell symmetry
- Constraints
- Species characteristics
- External fields
Each keyword topic contains the following information: keyword type, keyword description, default value, and examples of usage. The keyword type can be block, integer, real, string, or logical, and determines the format of the value that should be provided.
The keywords and keyword blocks in the input files are not case-sensitive.
Cell lattice vectors
Ionic positions
- MAGMOM
- MIXTURE
- POSITIONS_ABS
- POSITIONS_ABS_INTERMEDIATE
- POSITIONS_ABS_PRODUCT
- POSITIONS_FRAC
- POSITIONS_FRAC_INTERMEDIATE
- POSITIONS_FRAC_PRODUCT
- SPIN
Ionic velocities
Brillouin zone sampling k-points
- BS_KPOINT_PATH
- BS_KPOINT_LIST
- BS_KPOINT_PATH_SPACING
- KPOINTS_LIST
- KPOINTS_MP_GRID
- KPOINTS_MP_SPACING
- MAGRES_KPOINTS_LIST
- OPTICS_KPOINTS_LIST
q-vectors for phonon calculations
- PHONON_GAMMA_DIRECTIONS
- PHONON_KPOINT_PATH
- PHONON_KPOINT_LIST
- PHONON_KPOINT_PATH_SPACING
- PHONON_FINE_KPOINT_LIST
- PHONON_SUPERCELL_MATRIX
- SUPERCELL_KPOINT_LIST_CASTEP
Cell symmetry
Constraints
Species characteristics
- SPECIES_LCAO_STATES
- SPECIES_MASS
- SPECIES_POT
- SPECIES_Q
- QUANTIZATION_AXIS
- HUBBARD_U
- SEDC_CUSTOM_PARAMS
External fields
See Also:
CASTEP file formats
CASTEP keyword glossary
CASTEP parameters keywords