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# 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)

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