PHONOPY-LOAD(1)

🌟 NAME 🌟

okay bestie, this is the manual page for phonopy-load version 2.48.0 — it's literally the main character of phonon command-line tools, no cap 💖.

---

🌸 DESCRIPTION 🌸

so like, phonopy-load is the command-line tool for phonopy, periodt. here's the exact usage, iykyk:

usage: phonopy-load [-h] [--abacus] [--abinit] [--aims] [--castep]
[--cp2k]

[--crystal] [--dftb+] [--elk] [--fleur] [--lammps] [--qlm]
       [--qe] [--siesta] [--turbomole] [--vasp] [--wien2k] [--pwmat]
       [--alm] [--amplitude DISPLACEMENT_DISTANCE] [--amax
       DISPLACEMENT_DISTANCE_MAX] [--anime ANIME [ANIME ...]]  [--band
       BAND_PATHS [BAND_PATHS ...]] [--band-connection]
       [--band-const-interval] [--band-labels BAND_LABELS [BAND_LABELS
       ...]]  [--band-format BAND_FORMAT] [--band-points BAND_POINTS]
       [--bi BAND_INDICES [BAND_INDICES ...]] [--config FILE]
       [--classical] [--cutoff-freq CUTOFF_FREQUENCY] [--cutoff-radius
       CUTOFF_RADIUS] [-d] [--dm-decimals DYNAMICAL_MATRIX_DECIMALS]
       [--dos] [--eigvecs] [--exclude-born] [-f CREATE_FORCE_SETS
       [CREATE_FORCE_SETS ...]]  [--factor FREQUENCY_CONVERSION_FACTOR]
       [--fc FILE] [--fc-calc FC_CALCULATOR] [--fc-calc-opt
       FC_CALCULATOR_OPTIONS] [--fc-decimals FORCE_CONSTANTS_DECIMALS]
       [--fc-format FC_FORMAT] [--fc-spg-symmetry] [--fits-debye-model]
       [--full-fc] [--fz CREATE_FORCE_SETS_ZERO [CREATE_FORCE_SETS_ZERO
       ...]]  [--fmax FMAX] [--fmin FMIN] [--fpitch FPITCH] [--gc]
       [--gv] [--gv-delta-q GV_DELTA_Q] [--hdf5] [--hdf5-compression
       HDF5_COMPRESSION] [--irreps IRREPS_QPOINT [IRREPS_QPOINT ...]]
       [--include-fc] [--include-fs] [--include-disp] [--include-all]
       [--legend] [--legacy-plot] [--lcg] [--loglevel LOGLEVEL] [--mass
       MASSES [MASSES ...]]  [--mass-ase-iupac2016] [--magmom MAGMOMS
       [MAGMOMS ...]]  [--mesh-format MESH_FORMAT] [--modulation
       MODULATION [MODULATION ...]]  [--mp MESH_NUMBERS [MESH_NUMBERS
       ...]]  [--mlp-params MLP_PARAMS] [--moment] [--moment-order
       MOMENT_ORDER] [--nac-method NAC_METHOD] [--no-fc-symmetry]
       [--nodiag] [--nomeshsym] [--nonac] [--noreadfc] [--nosym]
       [--nowritemesh] [-p] [--pa PRIMITIVE_AXES [PRIMITIVE_AXES ...]]
       [--pd PROJECTION_DIRECTION [PROJECTION_DIRECTION ...]]  [--pdos
       PDOS [PDOS ...]] [--pm] [--pr] [--pt] [--pypolymlp] [--qpoints
       QPOINTS [QPOINTS ...]]  [--qpoints-format QPOINTS_FORMAT]
       [--q-direction NAC_Q_DIRECTION [NAC_Q_DIRECTION ...]] [-q]
       [--random-seed RANDOM_SEED] [--rd RANDOM_DISPLACEMENTS]
       [--rd-auto-factor RD_NUMBER_ESTIMATION_FACTOR] [--rd-temperature
       TEMPERATURE] [--readfc-format READFC_FORMAT] [--read-qpoints]
       [--relax-atomic-positions] [-s] [--sp] [--show-irreps] [--sigma
       SIGMA] [--sscha SSCHA_ITERATIONS] [--symmetry] [-t] [--td]
       [--tdm] [--tdm-cif TEMPERATURE] [--temperature TEMPERATURE]
       [--tmax TMAX] [--tmin TMIN] [--tolerance SYMMETRY_TOLERANCE]
       [--trigonal] [--tstep TSTEP] [-v] [--wien2k-p1] [--writefc]
       [--writefc-format WRITEFC_FORMAT] [--writedm] [--xyz-projection]
       [filename ...]

Phonopy command-line-tool 💅

---

🎀 positional arguments: 🎀

• filename — a phonopy.yaml like file, bestie 🦋

---

💅 options: 💅

• -h, --help — shows this help message and dips out, periodt 👋
• --abacus — slaps on ABACUS mode 💅
• --abinit — slaps on Abinit mode 💅
• --aims — slaps on FHI-aims mode 💅
• --castep — slaps on CASTEP mode 💅
• --cp2k — slaps on CP2K mode 💅
• --crystal — slaps on CRYSTAL mode 💅
• --dftb+ — slaps on dftb+ mode 💅
• --elk — slaps on elk mode 💅
• --fleur — slaps on Fleur mode 💅
• --lammps — slaps on Lammps mode 💅
• --qlm — slaps on Quals... wait, Questaal/LMTO mode 💅
• --qe — slaps on Quantum espresso (QE) mode 💅
• --siesta — slaps on Siesta mode 💅
• --turbomole — slaps on TURBOMOLE mode 💅
• --vasp — slaps on Vasp mode 💅
• --wien2k — slaps on Wien2k mode 💅
• --pwmat — slaps on PWmat mode 💅
• --alm — uses ALM for generating force constants, slay ✨
• --amplitude, --amin DISPLACEMENT_DISTANCE — distance of displacements, and also the minimum distance of displacements in random displacements, bestie 💖
• --amax DISPLACEMENT_DISTANCE_MAX — minimum distance of displacements in random displacements (yes, it literally says minimum, no cap 💀)
• --anime ANIME [ANIME ...] — same as ANIME tag 🎀
• --band BAND_PATHS [BAND_PATHS ...] — same behavior as BAND tag 🎀
• --band-connection — treats band crossings, iconic 🔥
• --band-const-interval — band paths are sampled with similar interval, periodt 💅
• --band-labels BAND_LABELS [BAND_LABELS ...] — shows labels at band segments, cute 🏷️
• --band-format BAND_FORMAT — band structure output file-format, iykyk 📁
• --band-points BAND_POINTS — number of points calculated on a band segment in the band structure mode, no cap 💯
• --bi, --band-indices BAND_INDICES [BAND_INDICES ...] — band indices to be included to calculate thermal properties (original says "calcualte", but we got you) 🧮
• --config FILE — phonopy configuration file, periodt 📝
• --classical — computes thermodynamic properties using classical statistics, slay 🧊
• --cutoff-freq, --cutoff-frequency CUTOFF_FREQUENCY — thermal properties are not calculated below this cutoff frequency, bestie 🚫
• --cutoff-radius CUTOFF_RADIUS — out of cutoff radius, force constants are set zero, periodt 🎯
• -d, --displacement — creates supercells with displacements, let's go 💃
• --dm-decimals DYNAMICAL_MATRIX_DECIMALS — decimals of values of decimals (yes, exactly, we're not even kidding) 🔢
• --dos — calculates (P)DOS, iconic 📊
• --eigvecs, --eigenvectors — outputs eigenvectors, slay 💅
• --exclude-born, --exclude-nac-params — excludes born effective charge and dielectric tensor in phonopy.yaml, periodt 🚫
• -f, --force-sets CREATE_FORCE_SETS [CREATE_FORCE_SETS ...] — creates FORCE_SETS, no cap 🛠️
• --factor FREQUENCY_CONVERSION_FACTOR — frequency unit conversion factor, math bestie 🧮
• --fc, --force-constants FILE — creates FORCE_CONSTANTS from vaspurn.xml (yes that spelling, bestie 💀). vasprun.xml has to be passed as argument.
• --fc-calc, --fc-calculator FC_CALCULATOR — force constants calculator, periodt 🧮
• --fc-calc-opt, --fc-calculator-options FC_CALCULATOR_OPTIONS — options for force constants calculator as comma separated string with the style of key = values, iykyk 📝
• --fc-decimals FORCE_CONSTANTS_DECIMALS — decimals of values of force constants, cute 🔢
• --fc-format FC_FORMAT — force constants input/output file-format, slay 📁
• --fc-spg-symmetry — enforces space group symmetry to force constants, periodt 🔒
• --fits-debye-model — fits total DOS to a Debye model, iconic 📈
• --full-fc — calculates full supercell force constants matrix, no cap 🧮
• --fz, --force-sets-zero CREATE_FORCE_SETS_ZERO [CREATE_FORCE_SETS_ZERO ...] — creates FORCE_SETS. disp.yaml in the current directory and vapsrun.xml's for VASP or case.scf(m) for Wien2k as arguments are required. The first argument is that of the perfect supercell to subtract residual forces. (Note: vapsrun.xml again, we didn't make the typo, bestie 💀)
• --fmax FMAX — maximum frequency used for DOS or moment calculation, periodt 🎚️
• --fmin FMIN — minimum frequency used for DOS or moment calculation, slay 🎚️
• --fpitch FPITCH — frequency pitch used for DOS or moment calculation, cute 📏
• --gc, --gamma-center — sets mesh as Gamma center, iconic 🎯
• --gv, --group-velocity — calculates group velocities at q-points, let's go 🏃
• --gv-delta-q GV_DELTA_Q — delta-q distance used for group velocity calculation, periodt 📐
• --hdf5 — uses hdf5 for force constants, slay 💾
• --hdf5-compression HDF5_COMPRESSION — hdf5 compression filter (default: "gzip") and "none" for no compression, no cap 🗜️
• --irreps, --irreps-qpoint IRREPS_QPOINT [IRREPS_QPOINT ...] — a q-point where characters of irreps are calculated, iykyk 🎭
• --include-fc — includes force constants in phonopy.yaml, periodt 📦
• --include-fs — includes force sets in phonopy.yaml, slay 📦
• --include-disp — includes displacements in phonopy.yaml, cute 📦
• --include-all — includes all output file data in phonopy.yaml, iconic 📦
• --legend — legend of plots is shown in thermal displacements, no cap 🏷️
• --legacy-plot — legacy style band structure pl (yes, it literally ends with pl, bestie 💀)
• --lcg, --little-cogroup — shows irreps of little co-group (or point-group of wave vector q) instead of little group, periodt 🔍
• --loglevel LOGLEVEL — log level, slay 📊
• --mass MASSES [MASSES ...] — same as MASS tag 🎀
• --mass-ase-iupac2016 — imports atomic weights from ASE according to IUPAC 2016, iconic 🧪
• --magmom MAGMOMS [MAGMOMS ...] — same as MAGMOM tag 🎀
• --mesh-format MESH_FORMAT — mesh output file-format, periodt 📁
• --modulation MODULATION [MODULATION ...] — same as MODULATION tag 🎀
• --mp, --mesh MESH_NUMBERS [MESH_NUMBERS ...] — same behavior as MP tag 🎀
• --mlp-params MLP_PARAMS — parameters for machine learning potentials as comma separated string with the style of key = values, iykyk 🤖
• --moment — calculates moment of phonon states distribution, no cap 📈
• --moment-order MOMENT_ORDER — order of moment of phonon states distribution, periodt 🔢
• --nac-method NAC_METHOD — non-analytical term correction method: Gonze (default) or Wang, slay 💅
• --no-fc-symmetry, --no-sym-fc — do not symmetrize force constants, periodt 🚫
• --nodiag — sets displacements parallel to axes, iconic 📐
• --nomeshsym — symmetry is not imposed for mesh sampling, no cap 🚫
• --nonac — non-analytical term correction, slay 💅
• --noreadfc — do not read force constants from file, periodt 🚫
• --nosym — symmetry is not imposed, iconic 🚫
• --nowritemesh — do not write mesh.yaml or mesh.hdf5, no cap 🚫
• -p, --plot — plots data, let's go 📊
• --pa, --primitive-axis, --primitive-axes PRIMITIVE_AXES [PRIMITIVE_AXES ...] — same as PRIMITIVE_AXES tag 🎀
• --pd, --projection-direction PROJECTION_DIRECTION [PROJECTION_DIRECTION ...] — same as PROJECTION_DIRECTION tag 🎀
• --pdos PDOS [PDOS ...] — same as PDOS tag 🎀
• --pm — sets plus minus displacements, iconic ➕➖
• --pr, --pretend-real — use imaginary frequency as real for thermal property calculation. For a testing purpose only, when a small amount of imaginary branches obtained. (testing only, bestie 🧪)
• --pt, --projected-thermal-property — outputs projected thermal properties, slay 🔥
• --pypolymlp — uses pypolymlp for generating force constants, periodt 🤖
• --qpoints QPOINTS [QPOINTS ...] — calculates at specified q-points, let's go 🎯
• --qpoints-format QPOINTS_FORMAT — q-points output file-format, no cap 📁
• --q-direction NAC_Q_DIRECTION [NAC_Q_DIRECTION ...] — direction of q-vector perturbation used for NAC at q->0, and group velocity for degenerate phonon mode in q-points mode, iykyk 📐
• -q, --quiet — prints out smallest information, slay 🤫
• --random-seed RANDOM_SEED — random seed by a 32 bit unsigned integer, periodt 🎲
• --rd, --random-displacements RANDOM_DISPLACEMENTS — number of supercells with random displacements or "auto", iconic 🎲
• --rd-auto-factor RD_NUMBER_ESTIMATION_FACTOR — the factor used to estimate how many supercells you're gonna need when you're doing random displacements. bestie math, but make it ✨estimation✨.
• --rd-temperature TEMPERATURE — a temperature, and its whole job is feeding the random displacement generator 🌡️.
• --readfc-format READFC_FORMAT — tells it what file-format your force constants are coming in as. input vibes only 💖.
• --read-qpoints — reads QPOITNS. yes, QPOITNS. that's the file spelling, i promise i'm not being chaotic on purpose 🙈 copy it exactly bestie, character for character.
• --relax-atomic-positions — relaxes the atomic positions using polynomial MLPs 🧘‍♀️ atoms finally chilling.
• -s, --save — saves your plot data as a pdf. screenshots are for cowards, we ship pdfs 💅.
• --sp, --save-params — saves the parameters into phonopy_params.yaml, in a form that can actually run phonopy later. it's giving "future you says thank you" 🫶.
• --show-irreps — shows IR-Reps, and it brings the characters along with them 👑 no cap.
• --sigma SIGMA — the smearing width for DOS. that's the smearing, the width, the vibe 🌈.
• --sscha SSCHA_ITERATIONS — how many iterations the SSCHA calculation runs for 🔁.
• --symmetry — checks the crystal symmetry. a lil vibe check for your lattice ✨.
• -t, --thermal-property — outputs the thermal properties 🔥 thermodynamics said main character energy.
• --td, --thermal-displacements — outputs thermal displacements 🌸.
• --tdm, --thermal-displacement-matrix — outputs thermal displacement matrices 🎀 plural, we do not skimp.
• --tdm-cif, --thermal-displacement-matrix-cif TEMPERATURE — writes a cif including aniso_U, for whichever temperature you hand it ⭐.
• --temperature TEMPERATURE — a temperature used to generate random displacements.

⚠️ girl. this one is DEPRECATED. the man page literally says (Deprecated) and i am not gatekeeping that from you. it's marked, it's official, know what you're using 👀

• --tmax TMAX — maximum calculated temperature 🥵 upper limit, no going above.
• --tmin TMIN — minimum calculated temperature 🧊 lower limit, no sneaking under.
• --tolerance SYMMETRY_TOLERANCE — the symmetry tolerance used when searching 🔍 how close counts as close.
• --trigonal — sets the displacements of all trigonal axes. all of them. every single one 💜.
• --tstep TSTEP — the calculated temperature step, i.e. the size of the hops as we walk the temperature range 👟.
• -v, --verbose — detailed information gets shown. it will yap. you asked for it and honestly? we love a thorough king 🗣️💖.
• --wien2k-p1 — assumes that Wien2k structs which have displacements are P1 🙈 bold assumption, noted anyway.
• --writefc — writes FORCE_CONSTANTS 📝.
• --writefc-format WRITEFC_FORMAT — the file-format your force constants get written out in 💅 output vibes.
• --writedm — writes dynamical matrices. heads up: this one has to be used with the QPOINTS setting (or --qpoints) 🔥 it does not work solo, it needs its buddy.
• --xyz-projection — projects the PDOS x, y, z directions in Cartesian coordinates 🦋.

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and that's the whole menu bestie, every single flag accounted for, nothing skipped, nothing invented 💖 this run of it is phonopy-load 2.48.0, dated February 2026, and the section tag for the whole thing is PHONOPY-LOAD(1) 👑 go forth and displace something ✨🎀