CASTEP > CASTEP keywords > CASTEP keyword glossary

CASTEP keyword glossary

All of the keywords and data blocks used in both the .param and .cell CASTEP input files are listed in alphabetical order below.

Each keyword topic contains the following information: keyword type, keyword description, default value, and examples of usage. The keyword type can be 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.

B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | V | W | X

BACKUP_INTERVAL

BASIS_DE_DLOGE

BASIS_PRECISION

BORN_CHARGE_SUM_RULE

BS_EIGENVALUE_TOL

BS_KPOINT_PATH

BS_KPOINT_PATH_SPACING

BS_MAX_CG_STEPS

BS_MAX_ITER

BS_NBANDS

BS_NEXTRA_BANDS

BS_PERC_EXTRA_BANDS

BS_RE_EST_K_SCRN

BS_XC_FUNCTIONAL

CALCULATE_BORN_CHARGES

CALCULATE_DENSDIFF

CALCULATE_ELF

CALCULATE_HIRSHFELD

CALCULATE_STRESS

CELL_CONSTRAINTS

CHARGE

CHARGE_UNIT

CHECKPOINT

COMMENT

CONTINUATION

CUT_OFF_ENERGY

DATA_DISTRIBUTION

DIPOLE_CORRECTION

DIPOLE_DIR

EFERMI_TOL

EFIELD_CALC_ION_PERMITTIVITY

EFIELD_CONVERGENCE_WIN

EFIELD_ENERGY_TOL

EFIELD_IGNORE_MOL_MODES

EFIELD_MAX_CG_STEPS

EFIELD_MAX_CYCLES

ELEC_CONVERGENCE_WIN

ELEC_DUMP_FILE

ELEC_EIGENVALUE_TOL

ELEC_ENERGY_TOL

ELEC_RESTORE_FILE

ELEC_TEMP

ELECTRONIC_MINIMIZER

ENERGY_UNIT

EXCHANGE_REFLECT_KPTS

EXTERNAL_EFIELD

EXTERNAL_PRESSURE

FINE_GMAX

FINE_GRID_SCALE

FINITE_BASIS_CORR

FINITE_BASIS_NPOINTS

FINITE_BASIS_SPACING

FIX_ALL_CELL

FIX_ALL_IONS

FIX_COM

FIX_OCCUPANCY

FIXED_NPW

FORCE_CONSTANT_UNIT

FORCE_UNIT

FREQUENCY_UNIT

GEOM_CONVERGENCE_WIN

GEOM_DISP_TOL

GEOM_ENERGY_TOL

GEOM_FORCE_TOL

GEOM_FREQUENCY_EST

GEOM_MAX_ITER

GEOM_METHOD

GEOM_MODULUS_EST

GEOM_SPIN_FIX

GEOM_STRESS_TOL

GRID_SCALE

HUBBARD_U

IMPOSE_TRS

INV_LENGTH_UNIT

IONIC_CONSTRAINTS

IONIC_VELOCITIES

IPRINT

KPOINTS_LIST

K_SCRN_AVERAGING_SCHEME

LATTICE_ABC

LATTICE_CART

LENGTH_UNIT

MAGMOM

MAGRES_CONV_TOL

MAGRES_KPOINTS_LIST

MAGRES_MAX_CG_STEPS

MAGRES_METHOD

MAGRES_TASK

MAGRES_XC_FUNCTIONAL

MASS_UNIT

MAX_CG_STEPS

MAX_DIIS_STEPS

MAX_SCF_CYCLES

MAX_SD_STEPS

MD_BAROSTAT

MD_CELL_T

MD_DAMPING_RESET

MD_DAMPING_SCHEME

MD_DELTA_T

MD_ELEC_CONVERGENCE_WIN

MD_ELEC_EIGENVALUE_TOL

MD_ELEC_ENERGY_TOL

MD_ENSEMBLE

MD_EQM_CELL_T

MD_EQM_ION_T

MD_EQM_METHOD

MD_EQM_T

MD_EXTRAP

MD_EXTRAP_FIT

MD_ION_T

MD_NHC_LENGTH

MD_NUM_ITER

MD_OPT_DAMPED_DELTA_T

MD_TEMPERATURE

MD_THERMOSTAT

METALS_METHOD

MIX_CHARGE_AMP

MIX_CHARGE_GMAX

MIX_CUT_OFF_ENERGY

MIX_HISTORY_LENGTH

MIX_METRIC_Q

MIX_SPIN_AMP

MIX_SPIN_GMAX

MIXING_SCHEME

MIXTURE

NBANDS

NDOWN

NELECTRONS

NEXTRA_BANDS

NUM_OCC_CYCLES

NLXC_PAGE_EX_POT

NLXC_PPD_INTEGRAL

NLXC_PPD_SIZE_X

NLXC_PPD_SIZE_Y

NLXC_PPD_SIZE_Z

NLXC_RE_EST_K_SCRN

NONLINEAR_CONSTRAINTS

NUM_BACKUP_ITER

NUM_DUMP_CYCLES

NUP

OPT_STRATEGY

OPTICS_KPOINTS_LIST

OPTICS_NBANDS

OPTICS_NEXTRA_BANDS

OPTICS_PERC_EXTRA_BANDS

OPTICS_XC_FUNCTIONAL

PAGE_EX_POT

PAGE_WVFNS

PDOS_CALCULATE_WEIGHTS

PERC_EXTRA_BANDS

PHONON_CALC_LO_TO_SPLITTING

PHONON_CONVERGENCE_WIN

PHONON_ENERGY_TOL

PHONON_FINE_KPOINT_LIST

PHONON_FINE_METHOD

PHONON_FINITE_DISP

PHONON_FORCE_CONSTANT_CUTOFF

PHONON_GAMMA_DIRECTIONS

PHONON_KPOINT_LIST

PHONON_KPOINT_PATH

PHONON_KPOINT_PATH_SPACING

PHONON_MAX_CYCLES

PHONON_MAX_CG_STEPS

PHONON_METHOD

PHONON_SUM_RULE

PHONON_SUPERCELL_MATRIX

POPN_BOND_CUTOFF

POPN_CALCULATE

POSITIONS_ABS

POSITIONS_ABS_INTERMEDIATE

POSITIONS_ABS_PRODUCT

POSITIONS_FRAC

POSITIONS_FRAC_INTERMEDIATE

POSITIONS_FRAC_PRODUCT

PPD_INTEGRAL

PPD_SIZE_X

PPD_SIZE_Y

PPD_SIZE_Z

PRESSURE_UNIT

PRINT_CLOCK

PRINT_MEMORY_USAGE

PSPOT_BETA_PHI_TYPE

PSPOT_NONLOCAL_TYPE

QUANTIZATION_AXIS

RAND_SEED

RE_EST_K_SCRN

REUSE

RUN_TIME

SECONDD_METHOD

SEDC_APPLY

SEDC_CUSTOM_PARAMS

SEDC_D_G06

SEDC_D_JCHS

SEDC_D_TS

SEDC_LAMBDA_OBS

SEDC_N_OBS

SEDC_S6_G06

SEDC_S6_JCHS

SEDC_SCHEME

SEDC_SR_JCHS

SEDC_SR_TS

SMEARING_SCHEME

SMEARING_WIDTH

SPECIES_LCAO_STATES

SPECIES_MASS

SPECIES_POT

SPECIES_Q

SPECTRAL_TASK

SPIN (.param)

SPIN (.cell)

SPIN_FIX

SPIN_POLARIZED

STOP

SUPERCELL_KPOINT_LIST

SYMMETRY_OPS

SYMMETRY_TOL

TASK

TDDFT_NUM_STATES

TDDFT_SELECTED_STATE

TIME_UNIT

TSSEARCH_CG_MAX_ITER

TSSEARCH_DISP_TOL

TSSEARCH_ENERGY_TOL

TSSEARCH_FORCE_TOL

TSSEARCH_LSTQST_PROTOCOL

TSSEARCH_MAX_PATH_POINTS

TSSEARCH_METHOD

TSSEARCH_QST_MAX_ITER

VELOCITY_UNIT

VOLUME_UNIT

WRITE_FORMATTED_DENSITY

WRITE_FORMATTED_ELF

WRITE_FORMATTED_POTENTIAL

XC_FUNCTIONAL

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