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[资源] alamode--可以配合VASP作进一步计算的小软件

来源：https://github.com/ttadano/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, 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.

Documentation
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, 2016 Terumasa Tadano This software is released under the MIT license. For license rights and limitations, see LICENSE.txt file.

Author
Terumasa Tadano (The University of Tokyo, Japan)

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