Tutorial on installing Alamode on a Linux Machine

Introduction 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. Official site: https://alamode.readthedocs.io/en/latest/

Key Features of Alamode 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, 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

Preparations Before Installation Load basic modules (MPI Compier, MKL library):

[xwang99@login02 tools]$ module list
Currently Loaded Modulefiles:
1) conda 2) intel/2016.0.109 3) intel_mpi/2016 4) mkl/2017

Install or link required libraries (if necessary): 1. boost: https://www.boost.org/users/history/version_1_64_0.html

tar xvf boost_1_64_0.tar.bz2
mkdir include
cd /your directory A/include
ln -s /your directory A/boost_1_64_0/boost .
cd ..

2. eigen: https://gitlab.com/libeigen/eigen/-/archive/3.3.3/eigen-3.3.3.tar.bz2

tar xvf eigen-3.3.3.tar.bz2
cd /your directory A/include
ln -s /your directory A/eigen-3.3.3/Eigen .
cd ..

3. cmake: https://cmake.org/download/

tar xvf cmake-3.20.0-rc1-linux-x86_64.tar.gz
set PATH = (/your directory A/cmake-3.20.0-rc1-linux-x86_64/bin:$PATH) # For csh users
#export PATH=/your directory A/cmake-3.20.0-rc1-linux-x86_64/bin:$PATH # For bash users

4. spglib: https://github.com/spglib/spglib/tags

tar zxvf spglib-1.16.0.tar.gz
cd spglib-1.16.0
mkdir build
cd build
cmake -DCMAKE_INSTALL_PREFIX="" .. # Or /your directory A/cmake-3.20.0-rc1-linux-x86_64/bin/cmake -DCMAKE_INSTALL_PREFIX="" ..
make
make DESTDIR=/your directory A/software install
set SPGLIB_ROOT=/your directory A/software # For csh users
#export SPGLIB_ROOT=/your directory A/software # For bash users

Alamode installation Download the package from https://sourceforge.net/projects/alamode/ There are three software in the package (alm, anphon, tools), let's compile them one by one. 1. Compile alm

tar xvf alamode-1.1.0.tar.gz
cd /your directory A/alamode-1.1.0
# Compile alm
cd /your directory A/alamode-1.1.0/alm
cp Makefile.linux Makefile
[xwang99@login02 alm]$ cat Makefile
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