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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 4.3.2.
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:
- NEB:
energy barriers and reaction pathways through the Nudged Elastic Band method.
- PHonon:
phonons with Density-Functional Perturbation Theory.
- PostProc: various utilities for data postprocessing.
- PWcond:
ballistic conductance (http://people.sissa.it/~smogunov/PWCOND/pwcond.html).
- XSPECTRA:
K-edge X-ray adsorption spectra.
- vdW:
(experimental) dynamic polarizability.
- GWW:
(experimental) GW calculation using Wannier functions
(http://gww.qe-forge.org/).
- TD-DFPT:
calculations of spectra using Time-Dependent
Density-Functional Perturbation Theory (see TDDFPT/README for a list of reference papers).
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.
- BLAS and LAPACK
Finally, several additional packages that exploit data produced by QUANTUM ESPRESSO
or patch some QUANTUM ESPRESSO routines 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
(http://www.wannier-transport.org), originally written by
A. Ferretti, A. Calzolari and M. Buongiorno Nardelli.
- YAMBO:
electronic excitations within Many-Body Perturbation Theory: GW and Bethe-Salpeter equation
(http://www.yambo-code.org), originally written by A. Marini.
- PLUMED:
calculation of free-energy surface through metadynamics
M. Bonomi et al, Comp. Phys. Comm. 180, 1961 (2009)
(http://merlino.mi.infm.it/~plumed/PLUMED).
- GIPAW (Gauge-Independent Projector Augmented Waves):
NMR chemical shifts and EPR g-tensor, written by Davide Ceresoli
(Univ. Oxford), Emine Kucukbenli (SISSA), Ari Seitsonen (Univ.Zurich),
Uwe Gerstmann, Francesco Mauri (Univ. Paris VI).
Available at http://qe-forge.org/frs/?group_id=37
(see also http://www.gipaw.net).
This guide documents PWscf, NEB, 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).
See section 1.3, ``Contacts'', for more info.
- 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
- the QUANTUM ESPRESSO web site:
http://www.quantum-espresso.org;
- the QUANTUM ESPRESSO Wiki:
http://www.quantum-espresso.org/wiki/index.php/Main_Page.
People who want to contribute to QUANTUM ESPRESSO should read the
Developer Manual: Doc/developer_man.pdf.
This guide does not explain the basic Unix concepts (shell, execution
path, directories etc.) and utilities needed to run QUANTUM ESPRESSO; it does not
explain either solid state physics and its computational methods.
If you want to learn the latter, 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); or
Density functional theory: a practical introduction,
D. S. Sholl, J. A. Steckel (Wiley, 2009).
See also the ``Learn'' section in
the QUANTUM ESPRESSO web site; the ``Reference Papers''
section in the Wiki.
All trademarks mentioned in this guide belong to their respective owners.
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