Choose methods, engines, pseudopotentials, and basis sets

Quantum ESPRESSO

Also known as QE.

A plane-wave and pseudopotential electronic-structure suite with ground-state, response, phonon, molecular-dynamics, and post-processing executables.

Access

Open

Interfaces

CLI

Tags

engine

Entry points reviewed

10 August 2026

Official entry points

• Quantum ESPRESSOdocs
• Homepagehomepage
• Source repositorysource
• Quantum ESPRESSO Learntutorial

Where in the research workflow

• Choose the DFT Method and Computational Setup
• Test Numerical Convergence
• Optimize the Structure
• Calculate the Reference Ground State
• Relative Energies and Formation Energies
• Equation of State and Structural Phase Stability
• Surface Energy and Work Function
• Band Structure
• Density of States and Projected Density of States
• Charge Density and Charge Redistribution
• Magnetic Configuration and Ground-State Comparison
• Elastic Constants and Mechanical Properties
• Dielectric Response and Born Effective Charges
• Polarization and Ferroelectricity
• Piezoelectric Response
• Harmonic Phonons
• Electron–Phonon Coupling
• Reaction Paths and Transition States
• Ab Initio Molecular Dynamics

Reviewed practical pages

• Audit a QE CalculationInspect the committed bcc Fe QE adverse case from its scientific question and visible numerical evidence through execution, convergence, provenance, and claim limits.
• Build a Reciprocal-Path Ledger Before Plotting BandsReconstruct a Silicon reciprocal-path ledger and band plot from a COD structure, SeeK-path standardization, and actual Quantum ESPRESSO 7.5 output.
• Check a Born-Charge and Dielectric LedgerReconstruct a real Silicon Gamma-point dielectric tensor and Born-charge diagnostic from a bounded Quantum ESPRESSO DFPT run.
• Check a Harmonic-Mode LedgerReconstruct a real Silicon Γ-point QE 7.5 DFPT mode ledger while keeping a one-q-point calculation separate from a phonon-dispersion or stability claim.
• Choose Relaxed Degrees of Freedom and ConstraintsDefine which atomic and cell variables may change, express constraints explicitly, and verify that the executed optimization respects the intended active subspace.
• Compare a Band Path with a Full-Zone Extremum SearchCompare one actual Silicon QE band path with one 260-point time-reversal-reduced sample from the nominal 8 x 8 x 8 mesh, then keep both sampled separations distinct from a converged fundamental gap.
• Compare a Full-Zone Isovalue with a Band-Path CrossingReconstruct a real Quantum ESPRESSO aluminium mesh and band path, then keep sampled crossings separate from a converged Fermi-surface claim.
• Compare Fresh and File-Initialized Electronic StatesSeparate interrupted-run restart from a new SCF initialized with compatible stored density or wavefunctions, then compare both paths with a controlled fresh solve.
• Converge Basis Cutoffs and Real-Space GridsBuild, run, audit, tabulate, and plot a wavefunction-cutoff and charge-density-cutoff study while keeping the physical model and comparison target fixed.
• Converge Finite Size, Vacuum, and Image InteractionsTest the cell dimensions and boundary treatment that control periodic-image, concentration, slab-thickness, vacuum, and relaxation-volume errors.
• Converge k-Point Sampling and SmearingGenerate, run, inspect, tabulate, and plot a k-point study, using a full k-mesh-by-smearing matrix for metals rather than accepting a cancelling diagonal series.
• Converge q-Meshes, Response Grids, and InterpolationSeparate convergence of each response solve, the coarse q grid or perturbation grid, the interpolated representation, and the final integrated observable.
• Diagnose Forces, Stress, and Electronic-State ContinuityRead an optimization history as coupled evidence from force, stress, displacement, electronic convergence, and state identity instead of trusting one stop message.
• Inspect QE HPC Calculations from the TerminalInspect Quantum ESPRESSO files and Slurm records from a terminal while keeping scheduler state, program completion, numerical evidence, and scientific acceptance separate.
• Package a Reusable Reference-State LineageBind structure, method, state, charge density, wavefunctions, outputs, and downstream compatibility into one hashed reference-state manifest.
• Prepare a Fixed-Geometry Reference CalculationConvert an accepted optimization result into a fixed-geometry reference protocol while preserving model and Hamiltonian identity and recording every numerical refinement.
• Reconstruct a Stored Total DOS and Define Closure TestsReconstruct a bounded Silicon total-DOS plot from stored Quantum ESPRESSO 7.5 SCF, uniform-NSCF, and dos.x output, then define the electron-count and projected-weight closure tests that remain unperformed.
• Restart and Verify a Structural OptimizationContinue an interrupted relaxation without erasing its lineage, then perform a fresh final energy-and-gradient check on the exact accepted structure.
• Select, Download, and Record PseudopotentialsSelect a tested pseudopotential family, download the exact file, record its method identity and checksum, and hand it to model-specific convergence without treating a provider recommendation as acceptance.

What to verify

Check current official documentation, access terms, release compatibility, input semantics, and the evidence needed for the specific research claim.

A resource identity, reachable link, successful program run, or plausible figure does not by itself establish numerical convergence, scientific validity, or suitability for a material.