Quantum ESPRESSO

7.3 Open source

Materials Science Preview

Plane-wave DFT with Quantum ESPRESSO on Slurm-backed HPC at WECORE: band structures, phonons, and ab-initio materials modeling, scaled across MPI ranks and k-point pools.

MPI Slurm DFT

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Overview

Understanding Quantum ESPRESSO.

Quantum ESPRESSO is an open-source suite for electronic-structure calculation and materials modeling using plane-wave basis sets and pseudopotentials. pw.x does the self-consistent field work; the surrounding tools cover phonons, projections, transport, and post-processing.

Use cases

What people run it for.

Band structures and densities of states

Characterize the electronic structure of a material through its band structure and density of states.

Structural relaxation and equations of state

Relax atomic positions and cell parameters, and fit equations of state to compare phases and pressures.

Phonon spectra and electron–phonon coupling

Compute phonon spectra and electron–phonon coupling for vibrational and transport properties.

Surfaces, adsorption, and high-throughput screening

Model surfaces and adsorption, and run the high-throughput screening campaigns that materials discovery depends on.

Run modes

How it runs on WECORE.

Slurm batch

Slurm batch submission

Slurm submits the job and MPI carries it: ranks parallelize over plane waves, and pools parallelize over k-points.

Slurm batch

Tunable parallel layout

How you split MPI ranks between k-point pools is usually the single biggest lever on wall-clock time, and the right split depends on your system size rather than on a default.

Coming soon

Bring your simulation stack to a cloud you control.

OpenFOAM, LAMMPS, and GROMACS are ready now, with the rest of the catalog rolling out. Request early access and tell us which app you need next.