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AiiDA Quantum ESPRESSO

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Getting Started

Installation
Quick start
Tutorials
- Magnetic configurations
- DFT with Hubbard corrections

How to

Run a pw.x calculation
Run with error handling
Relax a structure
Run a ph.x calculation
Calculate a band structure
Calculate the (projected) DOS
Customizing the inputs of an aiida-quantumespresso workchain

Topic guides

Protocol
Workflow logic

Reference

Calculations
- cp.x
- dos.x
- matdyn.x
- neb.x
- ph.x
- pp.x
- projwfc.x
- pw.x
- pw2wannier90.x
- q2r.x
Workflows
CLI

Developer Guide

.md

Workflows

Workflows#

MatdynBaseWorkChain
PhBaseWorkChain
PwBaseWorkChain
PwRelaxWorkChain
PwBandsWorkChain
NebBaseWorkChain
Q2rBaseWorkChain
PdosWorkChain

previous

q2r.x

next

MatdynBaseWorkChain

© Copyright 2014-2026, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Switzerland. All rights reserved.