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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
License
MIT LicenseFollow ALAMODE
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Thanks for the work! Very impressive