aims-benchFHI-aims output analyzer · local-only
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⚛️ Load a Geometry Relaxation folder or files to begin

Select the folder containing your FHI-aims geometry optimisation (relax_geometry) output. The aims.out file is required; hessian.aims is optional but enables the phonon / thermodynamics analysis.

🔒 Local-only
📁 Folder or file select
🧩 6 analysis modules

Available modules:

  • 📋 Summary Report Material, XC, k-grid, atoms, cell, convergence status, per-step table, timing, memory.
  • ⚡ Energy, Forces & SCF Total energy vs step, ΔE (log), max/RMS force convergence, 4-panel SCF detail.
  • 🧱 Lattice & Stress a/b/c vs step, angles, volume, pressure, stress tensor diagonal.
  • 🧲 Spin & Eigenvalues Spin moment (if collinear), KS eigenvalue spectrum at Γ.
  • 📊 Convergence Dashboard 6-panel combined summary.
  • 🎵 Hessian & Phonons Phonon spectrum+DOS, thermodynamics, eigenvalue spectrum, IR (if Born charges present), hωLO with Copy button.

📈 Load FHI-aims output files or folder to begin

This tool reads your calculation files directly from disk — nothing is uploaded anywhere. Select the files for one calculation directory (or the whole folder), and any analysis module with all of its required files present will light up in the sidebar.

🔒 Local-only
📁 Folder or file select
🧩 7 analysis modules

Currently available (7 modules):

  • 🔄 SCF / Energy Convergence Requires aims.out — total energy, SCF convergence, density change, forces, band gap evolution.
  • 📶 Band Structure + DOS Requires geometry.in, control.in, band1NNN.out — band dispersion with VBM/CBM markers, optional DOS overlay from KS_DOS_total.dat. Symmetric FD segments auto-excluded from plot.
  • 🧲 Spin-Resolved DOS at Γ Requires band1NNN.out.no_soc + band2NNN.out.no_soc — spin-up and spin-down DOS from scalar-relativistic band files.
  • 🌈 Optical Properties Requires dielectric_function_*_{x_x,y_y,z_z}.out — dielectric function ε1, ε2, refractive index, reflectivity, optical conductivity, EELS.
  • 📉 Optical Absorption + Tauc Plot Requires absorption_*_{x_x,y_y,z_z}.out or dielectric function files — absorption coefficient α(ω) and interactive Tauc plot with click-to-set fit window for direct/indirect gap extraction.
  • ⚖️ Effective Mass Requires aims.out, geometry.in, control.in, band1NNN.out — parabolic fit, 3-pt/5-pt finite-difference, full inverse-mass tensor with Jacobi diagonalization. FD convergence plot and advisory card generates exact symmetric output band lines for control.in.
  • 🧊 Polaron Mobility Requires any loaded files; auto-reads dielectric_function_*_{x_x,y_y,z_z}.out — Osaka (1961) all-coupling polaron mobility via Feynman (1955) variational parameters. Three figures: μ(T), μ vs εs (parametric), μ vs α. Detects hessian.aims for LO phonon extraction.

💡 Tip: Use Select entire folder… for convenience — large binary files (.csc, Mulliken.out, D_spin_*.csc) are automatically skipped and never read.

Geometry relaxations, band structures, optical properties and polaron mobility, with publication-ready figures. Nothing is uploaded.
Version 0.1  •  July 2026

Overview

aims-bench is a browser-based post-processing tool for FHI-aims density-functional theory calculations. It reads output files directly from your local disk — nothing is uploaded anywhere.

Select a calculation folder and any analysis module with all required files present lights up automatically in the sidebar. Results are displayed as interactive figures with PNG and CSV export.

🔒 Local-only — no server
📊 13 analysis modules
💾 PNG & CSV export
🧮 No installation needed
👁️ … views

🔷 Geometry Relaxation

Load a relax_geometry calculation folder

  • Summary Report Formula, XC, k-grid, convergence status, per-step table, timing
  • Energy, Forces & SCF Etot−E0 vs step, |ΔE| log, max/RMS force, 4-panel SCF detail
  • Lattice & Stress a/b/c, cell angles, volume, pressure and stress tensor σxx/yy/zz vs step
  • Spin & Eigenvalues Spin moment vs step; Gaussian-broadened KS eigenvalue DOS at Γ
  • Convergence Dashboard 6-panel combined overview: ΔE, force, lattice, volume, pressure, SCF ΔE
  • Hessian & Phonons Phonon spectrum + projected DOS, thermodynamics F/S/Cv/U, hLO for polaron mobility

🔶 Single-Point / Band Structure

Load a single-point or band structure calculation folder

  • SCF / Energy Convergence Total energy trace, SCF convergence, density change, band gap evolution
  • Band Structure + DOS Band dispersion with VBM/CBM markers, optional DOS overlay, FD symmetric segments excluded
  • Spin-Resolved DOS at Γ Spin-up and spin-down DOS from scalar-relativistic band files
  • Optical Properties ε1, ε2, refractive index, reflectivity, optical conductivity, EELS
  • Optical Absorption + Tauc Plot Absorption coefficient α(ω); interactive Tauc plot for direct/indirect gap extraction
  • Effective Mass Parabolic fit, 3-pt/5-pt FD, full inverse-mass tensor, saddle detection, advisory card
  • Polaron Mobility Osaka (1961) all-coupling formula, Feynman v/w, μ(T), μ vs εs, μ vs α

Physics & References

  • Effective mass — P. Y. Yu and M. Cardona, Fundamentals of Semiconductors: Physics and Materials Properties, 4th ed., Springer, Berlin (2010), Ch. 2 (k·p perturbation theory); full tensor via Jacobi diagonalization.
  • Fröhlich coupling — H. Fröhlich, Adv. Phys. 3, 325–361 (1954).
  • Feynman path-integral polaron — R. P. Feynman, Phys. Rev. 97, 660–665 (1955).
  • Ōsaka all-coupling mobility — Y. Ōsaka, Prog. Theor. Phys. 25, 517–536 (1961).
  • Hellwarth multimode mobility — R. W. Hellwarth and I. Biaggio, Phys. Rev. B 60, 299–307 (1999).
  • Phonon thermodynamics — N. W. Ashcroft and N. D. Mermin, Solid State Physics, Holt-Saunders, New York (1976), Ch. 22–23 (harmonic approximation, Bose–Einstein statistics).
  • Hessian diagonalization — G. H. Golub and C. F. Van Loan, Matrix Computations, 4th ed., Johns Hopkins University Press, Baltimore, MD (2013) (Jacobi rotation algorithm).

Quick Start

  1. Choose the correct tab for your calculation type: Geometry Relaxation or Single-Point / Band Structure.
  2. Click Select entire folder… and choose your FHI-aims calculation directory. Large binary files (.csc, Mulliken.out) are automatically skipped.
  3. Modules with all required files present light up green in the sidebar. Click any lit module to run it.
  4. Use PNG and CSV buttons on each figure card to export results.
  5. For polaron mobility: run Hessian & Phonons first to get hωLO, copy the value, then paste into the Polaron Mobility module in the Single-Point tab.

Browser & Technical Notes

  • Recommended browsers: Chrome 86+ or Edge 86+ (File System Access API for streaming large files without loading them into memory).
  • Firefox / Safari: supported via fallback file loading — works for most files, but very large outputs (>500 MB) may be slow.
  • Privacy: all computation runs in your browser. No data is sent to any server. No analytics, no cookies.
  • Hessian diagonalization uses the Jacobi algorithm. For large unit cells (N>100 atoms, 3N>300 DOF) this may take 10–30 seconds — the browser tab will be unresponsive during this time.

⚠️ Disclaimer

Every effort has been made to ensure the correctness of these analyses. aims-bench has been primarily tested against several perovskite materials. However, if you encounter any errors, it is your responsibility to verify the validity of the results against the literature or other reputable sources.

📬 Contact & Support

For comments, suggestions and developing other utility contact:

👤 Prof. E. Shalaan

aims-bench — © 2026. All rights reserved.