ALAMODE 1.4.2-foss-2022b

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.

Accessing ALAMODE 1.4.2-foss-2022b

To load the module for ALAMODE 1.4.2-foss-2022b please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load bear-apps/2022b
module load ALAMODE/1.4.2-foss-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelakeEL8-icelakeEL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the ALAMODE website.

Dependencies

This version of ALAMODE has a direct dependency on: Boost/1.81.0-GCC-12.2.0 Eigen/3.4.0-GCCcore-12.2.0 FFTW/3.3.10-GCC-12.2.0 foss/2022b HDF5/1.14.0-gompi-2022b Python/3.10.8-GCCcore-12.2.0 spglib/2.0.2-GCCcore-12.2.0

Last modified on 1st September 2023