usage: phono3py [-h] [--pa PRIMITIVE_AXES [PRIMITIVE_AXES ...]]
                [--magmom MAGMOMS [MAGMOMS ...]] [--mass MASSES [MASSES ...]]
                [--nosym] [--tolerance SYMMETRY_TOLERANCE]
                [--hdf5-compression HDF5_COMPRESSION] [--sp] [-d]
                [--rd RANDOM_DISPLACEMENTS] [--random-seed RANDOM_SEED]
                [--loglevel LOG_LEVEL] [-q] [-v] [--config FILE] [--alm]
                [--ave-pp] [--band BAND_PATHS [BAND_PATHS ...]]
                [--band-points BAND_POINTS]
                [--bi BAND_INDICES [BAND_INDICES ...]]
                [--boundary-mfp BOUNDARY_MFP] [--br] [--full-fc] [--cph]
                [--const-ave-pp CONST_AVE_PP]
                [--cutoff-fc3 CUTOFF_FC3_DISTANCE]
                [--cutoff-freq CUTOFF_FREQUENCY]
                [--factor FREQUENCY_CONVERSION_FACTOR]
                [--fc-calc FC_CALCULATOR]
                [--fc-calc-opt FC_CALCULATOR_OPTIONS]
                [--freq-scale FREQUENCY_SCALE_FACTOR] [--freq-pitch FPITCH]
                [--full-pp] [--ga GRID_ADDRESSES [GRID_ADDRESSES ...]]
                [--gm GRID_MATRIX [GRID_MATRIX ...]]
                [--gp GRID_POINTS [GRID_POINTS ...]] [--grg] [--gruneisen]
                [--gv-delta-q GV_DELTA_Q] [--ion-clamped] [--ise] [--isotope]
                [--jdos] [--lbte] [--mesh MESH_NUMBERS [MESH_NUMBERS ...]]
                [--mlp-params MLP_PARAMS]
                [--mv MASS_VARIANCES [MASS_VARIANCES ...]]
                [--nac-method NAC_METHOD] [--no-fc-symmetry] [--no-read-fc2]
                [--no-read-fc3] [--noks] [--nomeshsym] [--nonac] [--nu]
                [--num-freq-points NUM_FREQUENCY_POINTS]
                [--num-points-in-batch NUM_POINTS_IN_BATCH]
                [-o OUTPUT_YAML_FILENAME] [--pinv-cutoff PINV_CUTOFF]
                [--pinv-solver PINV_SOLVER] [--pinv-method PINV_METHOD]
                [--pp-unit-conversion PP_UNIT_CONVERSION] [--pypolymlp]
                [--qpoints QPOINTS [QPOINTS ...]]
                [--q-direction NAC_Q_DIRECTION [NAC_Q_DIRECTION ...]]
                [--read-collision READ_COLLISION] [--read-elph READ_ELPH]
                [--read-gamma] [--read-phonon] [--read-pp]
                [--reducible-colmat] [--relax-atomic-positions] [--rse]
                [--rust] [--legacy-backend]
                [--scattering-event-class SCATTERING_EVENT_CLASS]
                [--sigma SIGMA [SIGMA ...]]
                [--sigma-cutoff SIGMA_CUTOFF_WIDTH] [--symfc]
                [--symfc-memshow] [--symfc-projector]
                [--symfc-memsize SYMFC_MEMORY_SIZE] [--spf] [--stp]
                [--sym-fc3q]
                [--exclude-gamma-acoustic | --no-exclude-gamma-acoustic]
                [--symmetrize-tetrahedra | --no-symmetrize-tetrahedra]
                [--average-degenerate-weights | --no-average-degenerate-weights]
                [--thm] [--tmax TMAX] [--tmin TMIN] [--tt TRANSPORT_TYPE]
                [--ts TEMPERATURES [TEMPERATURES ...]] [--tstep TSTEP]
                [--uplo LAPACK_ZHEEV_UPLO] [--v2] [--wgp] [--write-collision]
                [--write-gamma] [--write-gamma-detail] [--write-phonon]
                [--write-pp] [--write-lbte-solution]
                [filename ...]

phono3py: phonon and thermal-conductivity calculation from a phono3py.yaml-
like file.

positional arguments:
  filename              phono3py.yaml like file

options:
  -h, --help            show this help message and exit
  --alm                 Use ALM for generating 2nd and 3rd force constants in
                        one fitting
  --ave-pp              Use averaged ph-ph interaction
  --average-degenerate-weights, --no-average-degenerate-weights
                        Average the tetrahedron weights over degenerate bands,
                        so that the results do not depend on the choice of
                        degenerate eigenvectors (default: off)
  --band BAND_PATHS [BAND_PATHS ...]
                        Band structure paths calculated for Gruneisen
                        parameter
  --band-points BAND_POINTS
                        Number of points calculated on a band segment in the
                        band structure Gruneisen parameter calculation
  --bi BAND_INDICES [BAND_INDICES ...], --band-indices BAND_INDICES [BAND_INDICES ...]
                        Band indices where life time is calculated
  --boundary-mfp BOUNDARY_MFP, --bmfp BOUNDARY_MFP
                        Boundary mean free path in micrometer for thermal
                        conductivity calculation
  --br, --bterta        Calculate thermal conductivity in BTE-RTA
  --config FILE         Phono3py configuration file
  --const-ave-pp CONST_AVE_PP
                        Set constant averaged ph-ph interaction (Pqj)
  --cph, --collective-phonon
                        Solve collective phonons
  --cutoff-fc3 CUTOFF_FC3_DISTANCE, --cutoff-fc3-distance CUTOFF_FC3_DISTANCE
                        Cutoff distance of third-order force constants.
                        Elements where any pair of atoms has larger distance
                        than cut-off distance are set zero.
  --cutoff-freq CUTOFF_FREQUENCY, --cutoff-frequency CUTOFF_FREQUENCY
                        Phonon modes below this frequency are ignored.
  -d, --disp            As first stage, get least displacements
  --exclude-gamma-acoustic, --no-exclude-gamma-acoustic
                        Set the frequencies of the three acoustic modes at
                        Gamma to zero (default: off)
  --factor FREQUENCY_CONVERSION_FACTOR
                        Frequency unit conversion factor
  --fc-calc FC_CALCULATOR, --fc-calculator FC_CALCULATOR
                        Force constants calculator
  --fc-calc-opt FC_CALCULATOR_OPTIONS, --fc-calculator-options FC_CALCULATOR_OPTIONS
                        Options for force constants calculator as comma
                        separated string with the style of key = values
  --freq-pitch FPITCH   Pitch in frequency for spectrum
  --freq-scale FREQUENCY_SCALE_FACTOR
                        Factor multiplied as fc2 * factor^2 and fc3 *
                        factor^2. Phonon frequency is changed but the
                        contribution from NAC is not changed.
  --full-fc             Calculate full supercell force constants matrix
  --full-pp             Calculate full ph-ph interaction for RTA
                        conductivity.This may be activated when full elements
                        of ph-ph interaction strength are needed, i.e., to
                        calculate average ph-ph interaction strength.
  --ga GRID_ADDRESSES [GRID_ADDRESSES ...], --grid-addresses GRID_ADDRESSES [GRID_ADDRESSES ...]
                        Fixed grid addresses where anharmonic properties are
                        calculated
  --gm GRID_MATRIX [GRID_MATRIX ...], --grid-matrix GRID_MATRIX [GRID_MATRIX ...]
                        Grid generating matrix for generalized regular grid
  --gp GRID_POINTS [GRID_POINTS ...], --grid-points GRID_POINTS [GRID_POINTS ...]
                        Fixed grid points where anharmonic properties are
                        calculated
  --grg, --generalized-regular-grid
                        Use generalized regular grid.
  --gruneisen           Calculate phonon Gruneisen parameter
  --gv-delta-q GV_DELTA_Q
                        Delta-q distance for finite-difference group velocity.
                        Unset (default) uses the analytical derivative; set
                        1e-5 to reproduce phono3py v4.0.x behavior with NAC
  --hdf5-compression HDF5_COMPRESSION
                        hdf5 compression filter (default: gzip)
  --ion-clamped         Atoms are clamped under applied strain in Gruneisen
                        parameter calculation
  --ise                 Calculate imaginary part of self energy
  --isotope             Isotope scattering lifetime
  --jdos                Calculate joint density of states
  --lbte                Calculate thermal conductivity LBTE with Chaput's
                        method
  --legacy-backend      Use the legacy C-extension backend instead of the
                        default Rust backend
  --loglevel LOG_LEVEL  Log level
  --magmom MAGMOMS [MAGMOMS ...]
                        Same as MAGMOM tag
  --mass MASSES [MASSES ...]
                        Same as MASS tag
  --mesh MESH_NUMBERS [MESH_NUMBERS ...]
                        Mesh numbers
  --mlp-params MLP_PARAMS
                        Parameters for machine learning potentials as comma
                        separated string with the style of key = values
  --mv MASS_VARIANCES [MASS_VARIANCES ...], --mass-variances MASS_VARIANCES [MASS_VARIANCES ...]
                        Mass variance parameters for isotope scattering
  --nac-method NAC_METHOD
                        Non-analytical term correction method: Gonze (default)
                        or Wang
  --no-fc-symmetry, --no-sym-fc
                        Do not symmetrize force constants
  --no-read-fc2         Read second order force constants
  --no-read-fc3         Read third order force constants
  --noks, --no-kappa-stars
                        Deactivate summation of partial kappa at q-stars
  --nomeshsym           No symmetrization of triplets is made.
  --nonac               Non-analytical term correction
  --nosym               Symmetry is not imposed.
  --nu                  Split Gamma into Normal and Umklapp processes
  --num-freq-points NUM_FREQUENCY_POINTS
                        Number of sampling points for spectrum
  --num-points-in-batch NUM_POINTS_IN_BATCH
                        Number of frequency points in a batch for the
                        frequency sampling modes of imag-self-energy
                        calculation
  -o OUTPUT_YAML_FILENAME
                        Output yaml filename instead of default filename of
                        phono3py.yaml
  --pa PRIMITIVE_AXES [PRIMITIVE_AXES ...], --primitive-axis PRIMITIVE_AXES [PRIMITIVE_AXES ...], --primitive-axes PRIMITIVE_AXES [PRIMITIVE_AXES ...]
                        Same as PRIMITIVE_AXES tags
  --pinv-cutoff PINV_CUTOFF
                        Cutoff frequency (THz) for pseudo inversion of
                        collision matrix
  --pinv-method PINV_METHOD
                        Switch of LBTE pinv method
  --pinv-solver PINV_SOLVER
                        Switch of LBTE pinv solver
  --pp-unit-conversion PP_UNIT_CONVERSION
                        Conversion factor for ph-ph interaction
  --pypolymlp           Use pypolymlp and symfc for generating force constants
  -q, --quiet           Print out smallest information
  --q-direction NAC_Q_DIRECTION [NAC_Q_DIRECTION ...]
                        q-vector direction at q->0 for non-analytical term
                        correction
  --qpoints QPOINTS [QPOINTS ...]
                        Calculate at specified q-points
  --random-seed RANDOM_SEED
                        Random seed by a 32 bit unsigned integer
  --rd RANDOM_DISPLACEMENTS, --random-displacements RANDOM_DISPLACEMENTS
                        Number of supercells with random displacements or
                        "auto"
  --read-collision READ_COLLISION
                        Read collision matrix and Gammas from files
  --read-elph READ_ELPH
                        An index (e.g., 1, 2, ...) to read Gammas of el-ph
                        interaction from file
  --read-gamma          Read Gammas from files
  --read-phonon         Read phonons from files
  --read-pp             Read phonon-phonon interaction strength
  --reducible-colmat    Solve reducible collision matrix
  --relax-atomic-positions
                        Relax atomic positions using polynomial MLPs
  --rse                 Calculate real part of self energy
  --rust                Deprecated no-op: the Rust backend (phonors) is the
                        default in phono3py v4. Pass --legacy-backend to opt
                        back into the C extension.
  --scattering-event-class SCATTERING_EVENT_CLASS
                        Scattering event class 1 or 2 to draw imaginary part
                        of self energy
  --sigma SIGMA [SIGMA ...]
                        A sigma value or multiple sigma values (separated by
                        space) for smearing function
  --sigma-cutoff SIGMA_CUTOFF_WIDTH
                        Cutoff width of smearing function (ratio to sigma
                        value)
  --sp, --save-params   Save parameters that can run phono3py in
                        phono3py_params.yaml.
  --spf                 Calculate spectral function
  --stp, --show-num-triplets
                        Show reduced number of triplets to be calculated at
                        specified grid points
  --sym-fc3q            Symmetrize fc3 in reciprocal space by index exchange
  --symfc               Use symfc for generating force constants
  --symfc-memshow       Show symfc memory usage with respect to cutoff
                        distance
  --symfc-memsize SYMFC_MEMORY_SIZE
                        Memory size to estimate cutoff pair distance (GB)
  --symfc-projector     Symmetrize force constants by symfc projector
  --symmetrize-tetrahedra, --no-symmetrize-tetrahedra
                        Average the tetrahedron weights over the point group,
                        so that symmetrically equivalent q-points get equal
                        weights (default: off)
  --thm, --tetrahedron-method
                        Use tetrahedron method.
  --tmax TMAX           Maximum calculated temperature
  --tmin TMIN           Minimum calculated temperature
  --tolerance SYMMETRY_TOLERANCE
                        Symmetry tolerance to search
  --ts TEMPERATURES [TEMPERATURES ...], --temperature TEMPERATURES [TEMPERATURES ...]
                        Temperatures for damping functions
  --tstep TSTEP         Calculated temperature step
  --tt TRANSPORT_TYPE, --transport-type TRANSPORT_TYPE
                        Transport type of thermal conductivity calculation
  --uplo LAPACK_ZHEEV_UPLO
                        Lapack zheev UPLO for phonon solver (default: L)
  -v, --verbose         Detailed run-time information is displayed
  --v2                  Disable taking average in fc3-r2q transformation
                        around three atoms
  --wgp, --write-grid-points
                        Write grid address of irreducible grid points for
                        specified mesh numbers to ir_grid_address.yaml
  --write-collision     Write collision matrix and Gammas to files
  --write-gamma         Write imag-part of self energy to files
  --write-gamma-detail, --write_detailed_gamma
                        Write out detailed imag-part of self energy
  --write-lbte-solution
                        Write direct solution of LBTE to hdf5 files
  --write-phonon        Write all phonons on grid points to files
  --write-pp            Write phonon-phonon interaction strength
