-
Notifications
You must be signed in to change notification settings - Fork 52
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Showing
1 changed file
with
58 additions
and
13 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,41 +1,86 @@ | ||
# ALAMODE | ||
* Version 0.9.6 (Beta) | ||
# ALAMODE | ||
### Version 0.9.6 (Beta) | ||
![alt ALAMODE](./docs/img/alamode.png) | ||
|
||
- - - | ||
|
||
## Introduction | ||
Program package ALAMODE is designed for estimating anharmonic force constants of solids | ||
based on the supercell approach and subsequent calculations of anharmonic phonon properties, | ||
such as Gruneisen parameter, phonon self-energy and lattice thermal conductivity. | ||
## Introduction | ||
|
||
The package mainly consists of the following 2 programs: | ||
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. | ||
|
||
* **alm**: Extract harmonic and anharmonic force constants from first-principles calculations | ||
* **anphon** : Compute anharmonic phonon properties | ||
## 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, and xTAPP 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 | ||
|
||
## Prerequisite | ||
* C++ compiler | ||
* LAPACK libarary | ||
* MPI library | ||
* Boost C++ 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. | ||
More detailed instruction can be found in the Documentation below. | ||
|
||
|
||
## Documentation | ||
Please refer to the following webpage. | ||
For more details about ALAMODE including tutorial, input parameters, and | ||
output files, please visit the following webpabe. | ||
|
||
http://alamode.readthedocs.org | ||
|
||
|
||
## License | ||
Copyright (c) 2014, 2015 Terumasa Tadano | ||
Copyright (c) 2014, 2015, 2016 Terumasa Tadano | ||
This software is released under the MIT license. | ||
For license rights and limitations, see LICENSE.txt file. | ||
|
||
## Author | ||
Terumasa Tadano (Department of Applied Physics, The University of Tokyo, Japan) | ||
Terumasa Tadano (The University of Tokyo, Japan) |