CASTEP parameters keywords
This topic contains a list of all the keywords that you can include in the .param
input file, grouped by function. It includes
the following sections:
- General parameters
- Units
- Exchange-correlation parameters
- Pseudopotentials
- Basis set parameters
- Electronic parameters
- Electronic minimization parameters
- Density mixing parameters
- Population analysis
- Geometry optimization parameters
- Band structure parameters
- Molecular dynamics
- Optics
- Transition state search
- Phonon parameters
- Electric field parameters
- NMR parameters
- Excitation energies parameters
- Solvation energy parameters
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 to provide.
The keywords and keyword blocks in the input files are not case-sensitive.
General parameters
- BACKUP_INTERVAL
- CALCULATE_STRESS
- CALCULATE_DENSDIFF
- CALCULATE_ELF
- CALCULATE_HIRSHFELD
- CHARGE_UNIT
- CHECKPOINT
- COMMENT
- CONTINUATION
- DATA_DISTRIBUTION
- IPRINT
- NUM_BACKUP_ITER
- OPT_STRATEGY
- PAGE_WVFNS
- PRINT_CLOCK
- PRINT_MEMORY_USAGE
- RAND_SEED
- REUSE
- RUN_TIME
- STOP
- TASK
- WRITE_CHECKPOINT
- WRITE_FORMATTED_DENSITY
- WRITE_FORMATTED_ELF
- WRITE_FORMATTED_POTENTIAL
- WRITE_ORBITALS
Units
- ENERGY_UNIT
- FORCE_UNIT
- FORCE_CONSTANT_UNIT
- FREQUENCY_UNIT
- INV_LENGTH_UNIT
- LENGTH_UNIT
- MASS_UNIT
- PRESSURE_UNIT
- TIME_UNIT
- VELOCITY_UNIT
- VOLUME_UNIT
Exchange-correlation parameters
- NLXC_EXCHANGE_REFLECT_KPTS, EXCHANGE_REFLECT_KPTS
- NLXC_IMPOSE_TRS, IMPOSE_TRS
- NLXC_K_SCRN_AVERAGING_SCHEME, K_SCRN_AVERAGING_SCHEME
- NLXC_PAGE_EX_POT, PAGE_EX_POT
- NLXC_PPD_SIZE_X, PPD_SIZE_X
- NLXC_PPD_SIZE_Y, PPD_SIZE_Y
- NLXC_PPD_SIZE_Z, PPD_SIZE_Z
- NLXC_PPD_INTEGRAL, PPD_INTEGRAL
- NLXC_RE_EST_K_SCRN, RE_EST_K_SCRN
- SPIN_POLARIZED
- XC_DEFINITION
- XC_FUNCTIONAL
Pseudopotentials
Basis set parameters
- BASIS_DE_DLOGE
- BASIS_PRECISION
- CUT_OFF_ENERGY
- FINE_GMAX
- FINE_GRID_SCALE
- FINITE_BASIS_CORR
- FINITE_BASIS_NPOINTS
- FINITE_BASIS_SPACING
- FIXED_NPW
- GRID_SCALE
Electronic parameters
- CHARGE
- NBANDS
- NDOWN
- NELECTRONS
- NEXTRA_BANDS
- NUP
- PERC_EXTRA_BANDS
- SEDC_APPLY
- SEDC_D_G06
- SEDC_D_JCHS
- SEDC_D_TS
- SEDC_LAMBDA_OBS
- SEDC_N_OBS
- SEDC_S6_G06
- SEDC_S6_JCHS
- SEDC_SR_JCHS
- SEDC_SR_TS
- SEDC_SCHEME
- SPIN
Electronic minimization parameters
- EFERMI_TOL
- ELEC_CONVERGENCE_WIN
- ELEC_DUMP_FILE
- ELEC_EIGENVALUE_TOL
- ELEC_ENERGY_TOL
- ELEC_RESTORE_FILE
- ELECTRONIC_MINIMIZER
- FIX_OCCUPANCY
- MAX_CG_STEPS
- MAX_SCF_CYCLES
- MAX_SD_STEPS
- METALS_METHOD
- NUM_DUMP_CYCLES
- SMEARING_SCHEME
- SMEARING_WIDTH
- SPIN_FIX
Density mixing parameters
- MIX_CHARGE_AMP
- MIX_CHARGE_GMAX
- MIX_CUT_OFF_ENERGY
- MIX_HISTORY_LENGTH
- MIX_METRIC_Q
- MIX_SPIN_AMP
- MIX_SPIN_GMAX
- MIXING_SCHEME
Population analysis
Geometry optimization parameters
- GEOM_CONVERGENCE_WIN
- GEOM_DISP_TOL
- GEOM_ENERGY_TOL
- GEOM_FORCE_TOL
- GEOM_FREQUENCY_EST
- GEOM_MAX_ITER
- GEOM_METHOD
- GEOM_MODULUS_EST
- GEOM_PRECONDITIONER
- GEOM_SPIN_FIX
- GEOM_STRESS_TOL
Band structure parameters
- BS_EIGENVALUE_TOL
- BS_MAX_CG_STEPS
- BS_MAX_ITER
- BS_NBANDS
- BS_NEXTRA_BANDS
- BS_PERC_EXTRA_BANDS
- BS_RE_EST_K_SCRN
- BS_XC_FUNCTIONAL
Molecular dynamics
- 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
Optics
Transition state search
- 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
Phonon parameters
- BORN_CHARGE_SUM_RULE
- CALCULATE_BORN_CHARGES
- PHONON_CALC_LO_TO_SPLITTING
- PHONON_CONVERGENCE_WIN
- PHONON_ENERGY_TOL
- PHONON_FINITE_DISP
- PHONON_FINE_METHOD
- PHONON_FORCE_CONSTANT_CUTOFF
- PHONON_MAX_CYCLES
- PHONON_MAX_CG_STEPS
- PHONON_METHOD
- PHONON_SUM_RULE
Electric field parameters
- EFIELD_CALC_ION_PERMITTIVITY
- EFIELD_CALCULATE_NONLINEAR
- EFIELD_CONVERGENCE_WIN
- EFIELD_ENERGY_TOL
- EFIELD_IGNORE_MOL_MODES
- EFIELD_MAX_CG_STEPS
- EFIELD_MAX_CYCLES
NMR parameters
Electronic excitations parameters
Solvation energy parameters
- BOUNDARY_TYPE
- DIELEC_EMB_BULK_PERMITTIVITY
- DIELEC_EMB_FUNC_METHOD
- IMPLICIT_SOLVENT_APOLAR_FACTOR
- IMPLICIT_SOLVENT_APOLAR_TERM
- IMPLICIT_SOLVENT_SURFACE_TENSION
- USE_SMEARED_IONS
See Also:
CASTEP file formats
CASTEP keyword glossary
CASTEP cell keywords and data blocks