Quantum ESPRESSO

In this guide, we will walk you through setting up and running Quantum ESPRESSO, available as one of the built-in tools via the Inductiva API.

We will cover:

  • Setting up Quantum ESPRESSO for use with our API.

  • Example code to help you get started with simulations.

  • The list of allowed commands.

Quantum ESPRESSO#

Quantum ESPRESSO is an open-source software suite widely used for electronic structure calculations and materials modeling at the nanoscale. It is based on density functional theory (DFT) and uses plane-wave basis sets to solve quantum mechanical equations for many-body systems. The package is highly extensible, enabling simulations of a variety of material properties, including electronic, vibrational, and magnetic characteristics. Researchers value it for its flexibility, scalability on high-performance computing platforms, and its role in advancing quantum simulations and computational materials science.

We have compiled two versions of Quantum ESPRESSO: one for MPI and the other for OpenMP. To run the MPI version, simply use the standard command names (e.g., pw.x). For the OpenMP version, append _openmp to the command names (e.g., pw_openmp.x). This allows users to choose the most suitable version based on their needs.

All available commands are listed in the table below.

Example#

"""Quantum ESPRESSO example."""
import inductiva
from inductiva.commands import MPIConfig, Command

# Instantiate machine group
machine_group = inductiva.resources.MachineGroup("c2-standard-4")
machine_group.start()

# Set simulation input directory
input_dir = inductiva.utils.download_from_url(
    "https://storage.googleapis.com/inductiva-api-demo-files/"
    "qe-input-example.zip",
    unzip=True)

mpi_config = MPIConfig(version="4.1.6", np=2, use_hwthread_cpus=False)

# List of commands to run
commands = [
    Command("pw.x -i Al_local_pseudo.in", mpi_config=mpi_config),
    # openMP command should not be used with MPI
    "pw_openmp.x -i Al_qe_pseudo.in"
]

# Initialize QuantumEspresso simulator
qe = inductiva.simulators.QuantumEspresso()

# Run simulation
task = qe.run(input_dir, commands=commands, on=machine_group)

task.wait()
task.download_outputs()

machine_group.terminate()

List of allowed Commands#

alpha2f

dvscf_q2r

head

matdyn

plan_avg

pw

rism1d

turbo_spectrum

average

dynmat

hp

molecularnexafs

plotband

pw2bgw

scan_ibrav

upfconv

band_interpolation

epa

ibrav2cell

molecularpdos

plotproj

pw2critic

simple

virtual_v2

bands

epsilon

initial_state

neb

plotrho

pw2gt

simple_bse

wannier90

bse_main

ev

kcw

open_grid

pmw

pw2gw

simple_ip

wannier_ham

casino2upf

fermi_proj

kcwpp_interp

oscdft_et

postahc

pw2wannier90

spectra_correction

wannier_plot

cell2ibrav

fermi_velocity

kcwpp_sh

oscdft_pp

postw90

pw4gww

sumpdos

wfck2r

cp

fqha

kpoints

path_interpolation

pp

pwcond

turbo_davidson

wfdd

cppp

fs

lambda

pawplot

ppacf

pwi2xsf

turbo_eels

xspectra

d3hess

gww

ld1

ph

pprism

q2qstar

turbo_lanczos

dos

gww_fit

manycp

phcg

projwfc

q2r

turbo_magnon