PHONOPY-GRUNEISEN(1)

📦
version 2.48.0 · 6 versions
, in ubuntu stonking

💖 PHONOPY-GRUNEISEN(1) 💖

okay bestie, welcome to the phonopy-gruneisen manual page 🎀 this is the user-commands corner of the manual, and this little tool is literally the glow-up era of phonopy — it's phonopy-gruneisen 2.48.0 and it's here to do Gruneisen stuff for you 💅

✨ NAME ✨

phonopy-gruneisen — manual page for phonopy-gruneisen 2.48.0 🫶

🌸 DESCRIPTION 🌸

so here's the vibe: phonopy-gruneisen is the Phonopy gruneisen command-line-tool 👑 and this is what calling it looks like:

usage: phonopy-gruneisen [-h] [--abacus] [--abinit] [--aims] [--castep]
       [--cp2k] [--crystal] [--dftb+] [--elk] [--fleur]
       [--lammps] [--qlm] [--qe] [--siesta] [--turbomole] [--vasp]
       [--wien2k] [--pwmat] [--band BAND_PATHS] [--band_points
       BAND_POINTS] [-c FILE] [--color COLOR_SCHEME] [--cutoff
       CUTOFF_FREQUENCY] [--dim SUPERCELL_DIMENSION] [--factor FACTOR]
       [--hdf5] [--gc] [--marker MARKER] [--markersize MARKERSIZE]
       [--mass MASSES] [--mp SAMPLING_MESH] [--nac] [--nomeshsym] [-o
       OUTPUT_FILENAME] [-p] [--pa PRIMITIVE_AXES] [--q_cutoff
       CUTOFF_WAVE_VECTOR] [--readfc] [-s] [--delta-strain DELTA_STRAIN]
       [-t TITLE] [--tmax TMAX] [--tmin TMIN] [--tolerance SYMPREC]
       [--tstep TSTEP] [dirnames ...]

Phonopy gruneisen command-line-tool — that's the whole job description, periodt 💜

🦋 POSITIONAL ARGUMENTS 🦋

  • dirnames — directory names of phonons with three different volumes: 0, +, and - 🍓 (yes, three of them, the whole trio, no cap)

💅 OPTIONS 💅

  • -h, --help — show this help message and exit. the classic escape hatch, iconic 🌈
  • --abacus — invoke ABACUS mode ✨
  • --abinit — invoke Abinit mode ✨
  • --aims — invoke FHI-aims mode ✨
  • --castep — invoke CASTEP mode ✨
  • --cp2k — invoke CP2K mode ✨
  • --crystal — invoke CRYSTAL mode ✨
  • --dftb+ — invoke dftb+ mode ✨
  • --elk — invoke elk mode ✨
  • --fleur — invoke Fleur mode ✨
  • --lammps — invoke Lammps mode ✨
  • --qlm — invoke Questaal/LMTO mode ✨
  • --qe — invoke Quantum espresso (QE) mode ✨
  • --siesta — invoke Siesta mode ✨
  • --turbomole — invoke TURBOMOLE mode ✨
  • --vasp — invoke Vasp mode ✨
  • --wien2k — invoke Wien2k mode ✨
  • --pwmat — invoke PWmat mode ✨
  • --band BAND_PATHS — band paths, in reduced coordinates 🎀
  • --band_points BAND_POINTS — how many sampling points you want in a segment of band path 💫
  • -c, --cell FILE — read the unit cell 📖
  • --color COLOR_SCHEME — color scheme 🎨
  • --cutoff CUTOFF_FREQUENCY — plot above this cutoff frequency, for mesh sampling mode 📈
  • --dim SUPERCELL_DIMENSION — same behavior as the DIM tag 🧚
  • --factor FACTOR — conversion factor to your favorite frequency unit 💖
  • --hdf5 — use hdf5 to read force constants and store results 🗂️
  • --gc, --gamma_center — set mesh as Gamma center ⭐
  • --marker MARKER — marker for plot (matplotlib) 🖍️
  • --markersize MARKERSIZE — markersize for plot, in points (matplotlib) 📏
  • --mass MASSES — same as the MASS tag ⚖️
  • --mp, --mesh SAMPLING_MESH — sampling mesh 🕸️
  • --nac — non-analytical term correction 🔥
  • --nomeshsym — symmetry is not imposed for mesh sampling 🙈
  • -o, --output OUTPUT_FILENAME — output filename of the PDF plot 📄
  • -p, --plot — plot data 📊
  • --pa, --primitive-axis, --primitive-axes PRIMITIVE_AXES — same as the PRIMITIVE_AXES tags 🎯
  • --q_cutoff CUTOFF_WAVE_VECTOR — acoustic modes inside the cutoff wave vector are treated 🌀
  • --readfc — read FORCE_CONSTANTS 📥
  • -s, --save — save plot data in pdf 💾
  • --delta-strain DELTA_STRAIN — delta strain, instead of using delta-V/V 📐
  • -t, --title TITLE — title of plot 🏷️
  • --tmax TMAX — maximum calculated temperature 🌡️
  • --tmin TMIN — minimum calculated temperature ❄️
  • --tolerance SYMPREC — symmetry tolerance to search 🔍
  • --tstep TSTEP — calculated temperature step 👣

and that's the whole page bestie, you ate that 🫶💖 this was phonopy-gruneisen 2.48.0, dated February 2026 — go run it, slay, and remember: three volumes, no cap 🌈👑

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