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ALAMODE is designed for diagnosing lattice anharmonicity and lattice thermal conductivity of solids. By exploiting an external DFT package such as VASP and Quantum ESPRESSO, you has the power to 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 description about ALAMODE, please visit the following webpages: Instructions : 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 energy-based 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 percent for analyzing localization of phonons
  • and more…
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CategoriesSimulation, Physics, Earth Domains of knowledge LicenseMIT License Follow ALAMODE

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  • zjyx147 Posted 2017-12-27 Thanks for the work! Very impressive
Read more reviews > Ancillary Project Details Operating SystemsLinux, Mac, Windows Intended AudienceScience/Research User InterfaceCommand-line Programming LanguagePython, C++ Interconnected Hierarchies Coding system Simulation Software, Python Physics Software, Python Earth Sciences Software, C++ Simulation Software, C++ Physics Software, C++ Earth Sciences Software Registered 2014-08-15 Similar Business Software
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