ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages:

Documentation : http://alamode.readthedocs.io/en/latest/
git repository : https://github.com/ttadano/alamode

Features

  • Estimate harmonic and anharmonic (cubic, quartic, ...) force constants
  • Phonon dispersion, phonon DOS
  • Thermodynamic functions (vibrational entropy, free energy, etc.)
  • Mean-square displacement
  • Grüneisen parameter
  • Lattice thermal conductivity
  • Self-consistent phonon calculation
  • Phonon linewidth due to 3-phonon interaction
  • Phonon frequency shift due to 3- and 4-phonon interactions
  • 3-phonon scattering phase space
  • Phonon-isotope scattering rate
  • Participation ratio for analyzing localization of phonons
  • and more...

Project Samples

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License

MIT License

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ALAMODE Web Site

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  • Thanks for the work! Very impressive
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Additional Project Details

Operating Systems

Linux, Mac, Windows

Intended Audience

Science/Research

User Interface

Command-line

Programming Language

Python, C++

Related Categories

Python Simulation Software, Python Physics Software, Python Earth Sciences Software, C++ Simulation Software, C++ Physics Software, C++ Earth Sciences Software

Registered

2014-08-15