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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), version 4.1.1.
The QUANTUM ESPRESSO distribution contains the following core 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).
It also includes the following more specialized packages:
- PHonon:
phonons with Density-Functional Perturbation Theory,
- PostProc: various utilities for data prostprocessing,
- PWcond:
ballistic conductance,
- GIPAW (Gauge-Independent Projector Augmented Waves):
EPR g-tensor and NMR chemical shifts,
- XSPECTRA:
K-edge X-ray adsorption spectra,
- vdW:
(experimental) dynamic polarizability,
- Wannier90:
maximally localized Wannier functions.
Finally, the following auxiliary codes are included:
- 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.
This guide documents PWscf, CP, PHonon, PostProc, PWcond.
The remaining packages have separate documentation.
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 section 2.2.
Further documentation, beyond what is provided in this guide, can be found in:
- the QUANTUM ESPRESSO Wiki
(http://www.quantum-espresso.org/wiki/index.php/Main_Page) ;
- the Doc/ directory of the QUANTUM ESPRESSO distribution,
containing a detailed description of all input data for all codes
in the INPUT_* files (in .txt, .html) and a few PDF documents;
- the pw_forum mailing list (pw_forum@pwscf.org).
You can subscribe to this list and browse and search its archives
from the QUANTUM ESPRESSO web site
(http://www.quantum-espresso.org/tools.php).
Only subscribed users can post. Please search the archives
before posting: your question may have already been answered.
This guide does not explain solid state physics and its computational methods.
If you want to learn that, you should read a good textbook, such as e.g.
the book by Richard Martin:
Electronic Structure: Basic Theory and Practical Methods,
Cambridge University Press (2004).
All trademarks mentioned in this guide belong to their respective owners.
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Paolo Giannozzi
2009-10-01