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.

• 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, and xTAPP codes
• Parallelization with MPI+OpenMP

• 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

• 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

• C++ compiler
• LAPACK libarary
• MPI library
• Boost C++ library

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.

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.

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

http://alamode.readthedocs.io

Copyright (c) 2014, 2015, 2016 Terumasa Tadano This software is released under the MIT license. For license rights and limitations, see LICENSE.txt file.

Terumasa Tadano (The University of Tokyo, Japan)