AiiDA plugin for Quantum ESPRESSO¶
Welcome to documentation of the AiiDA plugin for the Quantum ESPRESSO code!¶
The plugin is available at http://github.com/aiidateam/aiida-quantumespresso
If you use this plugin and/or AiiDA for your research, please cite the following work:
Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.
User’s guide¶
- User’s guide
- Get started
- Running a PWscf calculation
- The classic
pw.x
input file - Running a pw calculation with AiiDA
- Code
- Preparing a calculation
- Structure
- Parameters
- K-points mesh
- Pseudopotentials
- Labels and comments
- Calculation resources
- Launching the calculation
- Script: source code
- Advanced features
- Importing previously run Quantum ESPRESSO pw.x calculations:
PwImmigrant
- The classic
- Phonon
- Car-Parrinello
- Projwfc
- PWscf immigration
- Running a PWscf calculation
- Available calculation plugins
- Get started
Modules provided with aiida-quantumespresso (API reference)¶
Developer’s guide¶
Indices and tables¶
Acknowledgements¶
We acknowledge support from: * the NCCR MARVEL funded by the Swiss National Science Foundation; * the EU Centre of Excellence “MaX – Materials Design at the Exascale” (Horizon 2020 EINFRA-5, Grant No. 676598); * the swissuniversities P-5 project “Materials Cloud”.