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This guide covers the installation and usage of Quantum-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization).
The Quantum-ESPRESSO distribution contains the following packages for the calculation of electronic-structure properties within
Density-Functional Theory, using a Plane-Wave basis set and pseudopotentials:
- PWscf (Plane-Wave Self-Consistent Field)
- CP (Car-Parrinello)
and the following auxiliary packages:
- PWgui (Graphical User Interface for PWscf): a graphical interface for producing input data files for PWscf.
- atomic: a program for atomic calculations and generation of pseudopotentials.
- iotk: an Input-Output ToolKit.</li>
The Quantum-ESPRESSO codes work on many different types of Unix machines, including parallel machines using Message Passing Interface (MPI).
Running Quantum-ESPRESSO on Mac OS X and MS-Windows is also possible: see the Installation section of this guide.
Further documentation, beyond what is provided in this guide, can be found in:
- the other Quantum-Espresso Wiki pages, accessible via the Main Page.
- the Doc/ directory of the Quantum-ESPRESSO distribution. In particular the INPUT_*.html and INPUT_*.pdf files contain the detailed listing of available input variables and cards.
- the Pw_forum mailing list (pw_forum@pwscf.org). You can subscribe to this list and browse and search its archives from the PWscf web site (http://www.pwscf.org). Only subscribed users can post. Please search the archives before posting: your question may have already been answered.</li>
- the “Scientific Software” page of the Democritos web site (http://www.democritos.it/scientific.php)
This guide does not explain solid state physics and its computational methods. If you want to learn that, read a good textbook, or consult the Methodological Background section.
Next: [edit] Codes
Up: User's Guide for Quantum-ESPRESSO
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Paolo Giannozzi
2008-07-01