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, OpenMX, 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 the 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-consistent phonon (SCPH) calculation
Anharmonic vibrational free-energy
Structural optimization at finite temperatures based on SCPH or QHA.
Note
The structural optimization of the current version CANNOT be used with thermal conductivity calculations or bubble corrections. The standard SCPH dispersion and thermodynamic properties are correctly calculated for relaxed configurations.
Note
The tutorials for the structural optimizations are temporarily provided in https://github.com/r-masuki/StructuralOptimizationTutorial. The tutorial for the new feature will be included in this page in the future.
1.3. Links
Download page : http://sourceforge.net/projects/alamode
Documentation : http://alamode.readthedocs.io (this page)
Git repository : http://github.com/ttadano/alamode
1.4. License
Copyright © 2014-2023 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:
Reference number |
Features |
---|---|
General citation paper for all features of ALAMODE |
|
Self-consistent phonon (SCP) method ( |
|
Anharmonic free energies within SCP or improved SCP (ISC) |
|
SCP-based structural optimization or |
|
QHA-based structural optimization |
References
1.6. Issues & Bug report
If you find a bug or issue related to ALAMODE, please report it at GitHub issues.
Other questions and suggestions can be posted on the GitHub discussion page.
In either case, please search the previous questions and read FAQ page of this document before asking.
1.7. Acknowledgment
This project is/was partially supported by the following projects:
Grant-in-Aid for Scientific Research (C) (21K03424)
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)