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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 4.2.0.
The QUANTUM ESPRESSO distribution contains the following core packages
for the calculation of electronic-structure properties within
Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set
and pseudopotentials (PP):
- 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 postprocessing.
- 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.
- GWW:
(experimental) GW calculation using Wannier functions.
The following auxiliary codes are included as well:
- PWgui:
a Graphical User Interface, producing input data files for
PWscf.
- atomic:
a program for atomic calculations and generation of pseudopotentials.
- QHA:
utilities for the calculation of projected density of states (PDOS)
and of the free energy in the Quasi-Harmonic Approximation (to be
used in conjunction with PHonon).
- PlotPhon:
phonon dispersion plotting utility (to be
used in conjunction with PHonon).
A copy of required external libraries are included:
- iotk:
an Input-Output ToolKit.
- PMG:
Multigrid solver for Poisson equation.
- BLAS and LAPACK
Finally, several additional packages that exploit data produced by QUANTUM ESPRESSO
can be installed as plug-ins:
- Wannier90:
maximally localized Wannier functions
(http://www.wannier.org/), written by A. Mostofi,
J. Yates, Y.-S Lee.
- WanT:
quantum transport properties with Wannier functions.
- YAMBO:
optical excitations with Many-Body Perturbation Theory.
This guide documents PWscf, CP, PHonon, PostProc.
The remaining packages have separate documentation.
The QUANTUM ESPRESSO codes work on many different types of Unix machines,
including parallel machines using both OpenMP and MPI
(Message Passing Interface).
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 pw_forum mailing list (pw_forum@pwscf.org).
You can subscribe to this list, browse and search its archives
(links in http://www.quantum-espresso.org/contacts.php).
Only subscribed users can post. Please search the archives
before posting: your question may have already been answered.
- the Doc/ directory of the QUANTUM ESPRESSO distribution,
containing a detailed description of input data for most codes
in files INPUT_*.txt and INPUT_*.html,
plus and a few additional pdf documents; people who want to contribute
to QUANTUM ESPRESSO should read the Developer Manual, developer_man.pdf.
- the QUANTUM ESPRESSO Wiki:
http://www.quantum-espresso.org/wiki/index.php/Main_Page.
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). See also the Reference Paper
section in the Wiki.
This guide assume that you know the basic Unix concepts (shell,
execution path, directories etc.) and utilities. If you don't,
you will have a hard time running QUANTUM ESPRESSO.
All trademarks mentioned in this guide belong to their respective owners.
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Paolo Giannozzi
2010-06-24