Ab initio simulator for thermal transport and lattice anharmonicity
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README.md

ALAMODE

License Doc status

Version 1.0.2

alt ALAMODE


Introduction

ALAMODE is a scientific 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.

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
  • Parallelization 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

  • Gruneisen 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-consistent phonon calculation

Prerequisite

  • C++ compiler
  • LAPACK library
  • MPI library
  • Boost C++ library
  • FFT library
  • Eigen3 library

Download

You can download the latest and previous versions of ALAMODE at http://sourceforge.net/projects/alamode .

You can also clone the repository as

$ git clone http://github.com/ttadano/alamode.git

If you download the github version, please use the 'master' branch.

Install

The directories alm/, anphon/, and tools/ contain separate Makefiles. Please modify the Makefiles appropriately by changing variables such as CXX, CXXFLAGS, or MPICXX. Then, execute "make" will create the binary for each program.

Documentation

For more details about ALAMODE including tutorial, input parameters, and output files, please visit the following webpabe.

http://alamode.readthedocs.io

License

Copyright (c) 2014--2017 Terumasa Tadano This software is released under the MIT license. For license rights and limitations, see LICENSE.txt file.

Author

Terumasa Tadano (National Institute for Materials Science, Japan)

Contributors

  • Tatsuro Nishimoto (Univ. Tokyo)
  • Yusuke Oba (Univ. Tokyo)