1. About

1.1. What is ALAMODE?

ALAMODE is an open source software 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 calculated anharmonic force constants, you can also estimate lattice thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles.

1.2. Features

General

  • Extraction of harmonic and anharmonic force constants based on the supercell approach
  • Applicable to any crystal structures and low-dimensional systems
  • Accurate treatment of translational and rotational invariance
  • Interface to VASP, Quantum-ESPRESSO, xTAPP, and LAMMPS codes
  • Mainly written in C++, parallelized with MPI+OpenMP

Harmonic properties

  • Phonon dispersion
  • Phonon DOS, atom-projected phonon DOS
  • Two-phonon DOS
  • Vibrational thermodynamic functions (heat capacity, entropy, free energy)
  • Mean-square displacement
  • Animation and visualization of phonon modes (requires VMD or XCrysDen)
  • 3-phonon scattering phase space
  • Phonon-isotope scattering rate
  • Participation ratio for analyzing localization of phonon modes

Anharmonic properties

  • Grüneisen parameter via cubic force constants
  • Lattice thermal conductivity by BTE-RTA
  • Cumulative thermal conductivity
  • Phonon linewidth due to 3-phonon interactions
  • Phonon frequency shift due to 3- and 4-phonon interactions
  • Temperature-dependent effective potential method
  • Self-consisitent phonon (SCPH) calculation

1.4. License

Copyright © 2014, 2015, 2016 Terumasa Tadano

This software is distributed under the MIT license. See the LICENSE.txt file for license rights and limitations.

1.5. How to Cite ALAMODE

Please cite the following article when you use ALAMODE:

T. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys.: Condens. Matter 26, 225402 (2014) [Link].

If you use the self-consistent phonon (SCPH) method, please cite the following paper as well:

T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015). [Link]

1.6. Acknowledgement

This project is/was partially supported by the following projects:

  • Grant-in-Aid for Young Scientists (B) (16K17724)
  • Grant-in-Aid for Scientific Research on Innovative Areas ‘Materials Design through Computics: Complex Correlation and Non-Equilibrium Dynamics’. (http://computics-material.jp)

1.7. Author & Contact

International Center for Young Scientists (ICYS),
National Institute for Material Science (NIMS),
Japan

If you have any questions, suggestions, and problems regarding ALAMODE, please feel free to contact the author.