Keyword Reference

The cell and param file keywords used specifically for phonon and related calculations are listed here alphabetically with brief descriptions.

- PHONON_FINE_KPOINT_LIST List of phonon wavevectors on the fine grid (Block)

Phonon frequencies are calculated on a coarse set of wavevectors using DFPT and interpolated onto this finer list of points. - PHONON_FINE_KPOINT_MP_GRID Fine MP-grid of phonon wavevectors (Integer Vector)

Phonon frequencies are calculated on a coarse set of wavevectors using DFPT and interpolated onto this finer grid of wavevectors. - PHONON_FINE_KPOINT_MP_OFFSET Origin offset of the fine phonon MP grid (Real Vector)

The offset of the fine MP grid at which the phonons calculated using DFPT are interpolated. - PHONON_FINE_KPOINT_MP_SPACING The spacing of points on the fine MP set for phonons
(Physical)

This specifies the minimum spacing between points on a Monkhorst-Pack grid that phonons will be interpolated onto from the coarser phonon grid. - PHONON_FINE_KPOINT_PATH Path of phonon wavevectors on a fine scale (Block)

Phonon frequencies are calculated on a coarse set of wavevectors using DFPT and interpolated onto this finer path. - PHONON_FINE_KPOINT_PATH_SPACING The fine spacing of points on a path at which phonons are
calculated (Physical)

The spacing of k-points along a path (specified by PHONON_FINE_KPOINT_PATH) at which phonons will be interpolated from a coarser grid - PHONON_GAMMA_DIRECTIONS Phonon gamma-point LO/TO splitting (Block)

This is a list of directions along which q → 0 will be calculated for the non-analytic LO/TO term in a phonon calculation at q = 0. Fractional coordinates must be used. Default value: The k-point before gamma in the k-point list, or the one after or (0.1, 0, 0) - PHONON_KPOINTS_LIST Alias for PHONON_KPOINT_LIST (Block)

Default value: Determined from PHONON_KPOINT_LIST - PHONON_KPOINTS_PATH Alias for PHONON_KPOINT_PATH (Block)

Default value: Determined from PHONON_KPOINT_PATH - PHONON_KPOINTS_PATH_SPACING Alias for PHONON_KPOINT_PATH_SPACING (Physical)

Default value: Determined from PHONON_KPOINT_PATH_SPACING - PHONON_KPOINT_LIST List of phonon k-points (Block)

A list of discrete k-points at which phonon frequencies and eigenvectors will be calculated. Default value: SCF k-points are used if an alternative PHONON_KPOINT_* specifier is not given. - PHONON_KPOINT_MP_GRID Phonon wavevector Monkhorst-Pack grid (Integer Vector)

The phonon wavevectors defined by a Monkhorst-Pack grid. Symmetry (if specified) will be used to generate the wavevector list and weights. - PHONON_KPOINT_MP_OFFSET Phonon wavevector Monkhorst Pack grid offset (Real Vector)

The offset of the origin of the Monkhorst-Pack set for phonons in fractional coordinates Default value: (0, 0, 0). - PHONON_KPOINT_MP_SPACING Phonon wavevector Monkhorst-Pack grid density (Physical)

The density of wavevectors on a a Monkhorst-Pack grid for phonon calculations. Units of inverse length should be specified. Default value: 0.1 A^{-1}. - PHONON_KPOINT_PATH Phonon dispersion k-point path (Block)

The path continuous through the BZ on which phonon dispersion is calculated. This is specified in fractional coordinates. Default value: None. - PHONON_KPOINT_PATH_SPACING Phonon dispersion path spacing (Physical)

The maximum spacing between kpoints along the path specified by PHONON_KPOINT_PATH. Units of inverse length must be specified. Default value: 0.1 A^{-1}. - PHONON_SUPERCELL_MATRIX Supercell matrix for finite difference phonon calculations (Block)

The supercelling matrix for force constant matrix calculations. The supercell matrix is specified by a 3x3 integer matrix which gives the supercell used in finite-difference phonon calculations. - SUPERCELL_KPOINTS_LIST SCF k-points for FD phonon supercell (Block)

A list of k-points in the Brillouin zone (with associated weights) used for BZ integration during a supercell FD phonon calculation. The k-point weights must sum to 1. Default value: Generated from SUPERCELL_KPOINTS_MP_SPACING and the crystal symmetry. - SUPERCELL_KPOINTS_MP_GRID SCF Monkhorst-Pack grid for FD phonon supercell calculation
(Integer Vector)

The k-points defined by a Monkhorst-Pack grid when doing a finite displacement phonon calculation. Symmetry (if specified) will be used to generate the k-point list and weights. Default value: Generated from SUPERCELL_KPOINTS_MP_SPACING. - SUPERCELL_KPOINTS_MP_OFFSET SCF Monkhorst Pack grid offset for a FD phonon supercell
calculation (Real Vector)

The offset of the origin of the Monkhorst-Pack set in fractional coordinates when performing a finite displacement phonon calculation. Default value: (0, 0, 0). - SUPERCELL_KPOINTS_MP_SPACING SCF Monkhorst-Pack grid density for FD phonon supercell
calculation (Physical)

The k-point density of a Monkhorst-Pack grid for a supercell FD phonon calculation. Units of inverse length should be specified. Default value: 0.1 A^{-1}.### 6.2 PARAM file keywords

- NUM_BACKUP_ITER md/geom iterations between backups (Integer)

Specifies the number of iterations between backups of all data for restarts, for a geometry optimization or molecular dynamics run. Allowed values: (any integer) > 0 Default value : 5 - BACKUP_INTERVAL seconds between backups (Integer)

Specifies the interval, in seconds, between backups of all data for restarts, for a geometry optimization/molecular dynamics/phonon run - if less than or equal to zero then no timed backups. Allowed values: (any) Default value : 0 - BORN_CHARGE_SUM_RULE enforce Born charge sum rule (Logical)

Selects whether to explicitly correct the Born effective charge tensor to enforce the sum rule that effective charges sum to zero. - CALCULATE_BORN_CHARGES calculate Born effective charges (Logical)

Selects whether to compute Born effective charge tensors as part of a phonon or efield linear-response calculation. Allowed values: TRUE or FALSE Default value : TRUE - CALCULATE_BORN_CHARGES calculate Born effective charges (Logical)

Selects whether to compute Born effective charge tensors as part of a phonon or efield linear-response calculation. Allowed values: TRUE or FALSE Default value : TRUE - CALCULATE_BORN_CHARGES calculate Born effective charges (Logical)

Selects whether to compute Born effective charge tensors as part of a phonon or efield linear-response calculation. Allowed values: TRUE or FALSE Default value : TRUE - CALCULATE_RAMAN calculate Raman intensities (Logical)

Selects whether to compute Raman intensities as part of a phonon or efield linear-response calculation. Allowed values: TRUE or FALSE Default value : FALSE - CALCULATE_RAMAN calculate Raman intensities (Logical)

Selects whether to compute Raman intensities as part of a phonon or efield linear-response calculation. Allowed values: TRUE or FALSE Default value : FALSE - EFIELD_CALC_ION_PERMITTIVITY calculate zero-frequency permittivity (Logical)

Specifies whether or not to compute the zero-frequency dielectric permittivity based on the ionic response to electric fields. This requires a gamma-point phonon calculation in addition to the EFIELD linear response one. Allowed values: TRUE or FALSE Default value : TRUE - EFIELD_CALC_ION_PERMITTIVITY calculate zero-frequency permittivity (Logical)

Specifies whether or not to compute the zero-frequency dielectric permittivity based on the ionic response to electric fields. This requires a gamma-point phonon calculation in addition to the EFIELD linear response one. Allowed values: TRUE or FALSE Default value : TRUE - EFIELD_CONVERGENCE_WIN convergence tolerance window in EFIELD (Integer)

The LR convergence criteria must be met for EFIELD_CONVERGENCE_WIN iterations before acceptance. Allowed values: (any integer) ≥ 2 Default value : 2 - EFIELD_ENERGY_TOL E(2) convergence tolerance in EFIELD (Physical)

Tolerance for accepting convergence of the field constants during PHONON calculation. The difference between max and min E(2) values over EFIELD_CONVERGENCE_WIN iterations must be less than this. NB This is an INTENSIVE parameter and has units of volume. Allowed values: (any) > 0.0 Default value : 10^{-5}A^{3} - EFIELD_FREQ_SPACING Spacing of frequencies in permittivity calculation (Physical)

Spacing of frequencies in calculation of frequency-dependent permittivity. Allowed values: (any) > 0.0 Default value : 1.0 cm^{-1} - EFIELD_IGNORE_MOLEC_MODES Ignore lowest modes in permittivity calculation (String)

Ignore the lowest lying (3,5,6) modes when computing the ionic contribution to the permittivity and polarizability. Allowed values: CRYSTAL, MOLECULE, LINEAR_MOLECULE Default value : CRYSTAL - EFIELD_MAX_CG_STEPS max. number of cg steps in EFIELD (Integer)

The maximum number of conjugate gradient steps in EFIELD calculation before performing a SD reset. Allowed values: (any integer) ≥ 0 Default value : 0 - EFIELD_MAX_CYCLES maximum cycles in EFIELD (Integer)

The maximum number of SCF cycles in EFIELD calculation regardless of convergence. Allowed values: (any integer) > 0 Default value : 50 - EFIELD_OSCILLATOR_Q Q-factor for line-shape broadening (Real)

Oscillator Q-factor for line-shape broadening in calculation of frequency- dependent permittivity. Allowed values: (any) > 0.0 Default value : 50.0 - EFIELD_UNIT unit of electric field in output (String)

Controls the units used for all electric field in output - many different units are supported. Default value : eV/A/E - ELEC_METHOD treatment of metals or finite temperature insulator (String)

The treatment of metals or finite temperature insulator to be used. An alias for METALS_METHOD. Allowed values: NONE (=ALLBANDS), DM, EDFT Default value : DM - EXCITED_STATE_SCISSORS “scissors” operator band-gap correction (Physical)

Effectively adds an offset to conduction-band eigenvalues as empirical correction for LDA/GGA underestimation of band-gaps. Allowed values: (any) Default value : 0.0 - FIX_OCCUPANCY treat system as an insulator (Logical)

Determines if the system is treated as an insulator or a metal. Allowed values: TRUE or FALSE Default value : FALSE - GEOM_FORCE_TOL geometry optimization force convergence tolerance (Physical)

Tolerance for accepting convergence of the maximum —ionic force— during geometry optimization. Allowed values: (any) > 0.0 Default value : 0.05 eV/A - PHONON_CALC_LO_TO_SPLITTING gamma-point phonon LO/TO correction (Logical)

Selects whether to compute non-analytic contribution to dynamical matrix from long-ranged electric field effects responsible for LO/TO splitting. This requires calculation of the dielectric permittivity by efield linear-response and the Born effective charges. Allowed values: TRUE or FALSE Default value : TRUE - PHONON_CALC_LO_TO_SPLITTING gamma-point phonon LO/TO correction (Logical)

Selects whether to compute non-analytic contribution to dynamical matrix from long-ranged electric field effects responsible for LO/TO splitting. This requires calculation of the dielectric permittivity by efield linear-response and the Born effective charges. Allowed values: TRUE or FALSE Default value : TRUE - PHONON_CONVERGENCE_WIN convergence tolerance window in LR (Integer)

The LR convergence criteria must be met for PHONON_CONVERGENCE_WIN iterations before acceptance. Allowed values: (any integer) ≥ 2 Default value : 2 - PHONON_ENERGY_TOL E(2) convergence tolerance in LR (Physical)

Tolerance for accepting convergence of the force constants during PHONON calculation. The difference between max and min E(2) values over PHONON_CONVERGENCE_WIN iterations must be less than this. Allowed values: (any) > 0.0 Default value : 10^{-5}eV/A^{2} - PHONON_FINE_METHOD fine phonon calculation method (String)

Selects which calculation method to use for phonon calculation on a fine grid. Allowed values: NONE, SUPERCELL, INTERPOLATE Default value : SUPERCELL if TASK=THERMODYNAMICS else NONE - PHONON_FINITE_DISP finite displacement amplitude (Physical)

The amplitude of the ionic perturbation to be used in a finite displacement phonon calculation. Allowed values: (any) > 0.0 Default value : 0.01 a_{0} - PHONON_FORCE_CONSTANT_CUTOFF Cutoff for force constant matrix (Physical)

The cutoff for the force constant matrix in a phonon calculation on a fine grid with supercell method. Allowed values: (any) ≥ 0.0 Default value : 0.0 - PHONON_FINE_CUTOFF_METHOD Selects which method to use to extract non-periodic force constant matrix
from periodic supercell. (String)

With the CUMULANT method, all contributions from the periodic supercell are summed with a suitable weighting factor to avoid double counting of image contributions.

The SPHERICAL method, uses a minimum image convention with a spherical cutoff given by PHONON_FORCE_CONSTANT_CUTOFF.

Allowed values: CUMULANT and SPHERICAL. Default value : CUMULANT. - PHONON_FORCE_CONSTANT_CUT_SCALE Scaling factor for aspherical force constant matrix cutoff
(Real)

The range of force constant terms included is up to s times halfway to the Wigner Seitz cell boundary. This parameter supplies the value of s. Allowed values: 0.0 ≤ (any) ≥ 1.0 Default value : 0.0 - PHONON_FORCE_CONSTANT_ELLIPSOID Ellipsoid size for force constant matrix (Real)

Alias for PHONON_FORCE_CONSTANT_CUT_SCALE (deprecated). - PHONON_MAX_CG_STEPS max. number of cg steps in LR (Integer)

The maximum number of conjugate gradient steps in PHONON calculation before performing a SD reset. Allowed values: (any integer) ≥ 0 Default value : 0 - PHONON_MAX_CYCLES maximum cycles in LR (Integer)

The maximum number of SCF cycles in PHONON calculation regardless of convergence. Allowed values: (any integer) ≥ 0 or if TASK=PHONON etc ≥PHONON_CONVERGENCE_WIN Default value : 50 - PHONON_METHOD phonon calculation method (String)

Selects which calculation method to use for phonons. Allowed values: DFPT, LINEARRESPONSE, FINITEDISPLACEMENT Default value : set by PHONON_FINE_METHOD - PHONON_PRECONDITIONER scheme to use in LR (String)

The preconditioning scheme used by the CG minimiser in LR. Allowed values: RTPA, TPA, PS, NONE Default value : TPA - PHONON_SUM_RULE enforce phonon sum rule (Logical)

Selects whether to explicitly correct the dynamical matrix to enforce the acoustic q=0 phonon sum rule, i.e. that 3 modes have zero frequency at q=0. Allowed values: TRUE or FALSE Default value : FALSE - PHONON_SUM_RULE_METHOD select method to enforce phonon sum rule (String)

Selects a method to use when enforcing acoustic phonon sum rule. Allowed values: NONE : No sum-rule correction will be applied. RECIPROCAL : Correct dynamical matrix D(q) at each q using D(q=0). REALSPACE : Correct the real-space force constant matrix C(R). REAL-RECIP : Correct C(R) in realspace followed by D(q) in reciprocal space. MOLECULAR : Correct D(0) using rotational as well as translational sum-rule. MOLECULAR-1D : Correct D(0) for a linear molecule using rotational as well as translational sum-rule. Default value : RECIPROCAL - PHONON_USE_KPOINT_SYMMETRY reduced or full kpoint set in LR (Logical)

Selects which k-point set to use For each phonon q-vector in LR: T =¿ use the irreducible k-point set of the (reduced) symmetry, F =¿ use the complete fully symmetric k-point set. Allowed values: TRUE or FALSE Default value : TRUE - THERMO_T_NPOINTS Number of points in temperature interval (Integer)

The number of points in the temperature interval for the thermodynamics calculation. Allowed values: (any integer) ≥ 1 Default value : 2 if THERMO_T_STOP /= THERMO_T_START or 1 otherwise - THERMO_T_SPACING Temperature spacing (Physical)

The spacing between temperature values for the thermodynamics calculation. Allowed values: (any) > (-epsilon) Default value : THERMO_T_STOP - THERMO_T_START - THERMO_T_START Starting temperature (Physical)

The desired starting temperature for the thermodynamics calculation. Allowed values: (any) > 0.0 Default value : 298 K - THERMO_T_STOP Final temperature (Physical)

The desired final temperature for the thermodynamics calculation. Allowed values: (any) ≥ THERMO_T_START Default value : 298