pheasy 0.0.2

A calculator for high-order force constants and phonon quasiparticles.

• Free software: GNU General Public License v3

• Please note this is a prerelease version to be compatible with the atomate2 package and used for the high-througput phonon calculations of Materials Project. The official release will be available soon.

Authors:

• Changpeng Lin ([e-mail]), École Polytechnique Fédérale de Lausanne

• Jian Han ([e-mail]), Tsinghua University

• Nicola Marzari ([e-mail]), École Polytechnique Fédérale de Lausanne

• Ben Xu ([e-mail]), Graduate School of China Academy of Engineering Physics

Features

• Efficient extraction of interatomic force constants up to sixth-order with the separate treatment of long-range Coulomb interactions for infrared-active solids;

• Temperature renormalization of phonon quasiparticles via temperature-dependent effective potential, self-consistent ab initio lattice dynamics and self-consistent phonons via statistical perturbation-operator renormalization;

• Complete invariance and equilibrium conditions for lattice dynamics including the exact treatment for infrared-active solids;

• Interfaced to VASP and Quantum ESPRESSO as force and total energy calculators;

• Interfaced to MATDYN, Phonopy, Phono3py, ShengBTE and GPU_PBTE for lattice dynamics and thermal transport calculations.

Installation via pip

1. Git clone from our GitLab repository:

   git clone https://gitlab.com/cplin/pheasy.git

2. Move into pheasy directory:

   cd ./pheasy

3. Install via pip tool in developing mode:

   pip install -e .