2005-01-16 04:46:38 +08:00
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This is the distribution of the Quantum-ESPRESSO suite of codes (ESPRESSO:
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2004-08-10 00:35:51 +08:00
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opEn-Source Package for Research in Electronic Structure, Simulation,
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and Optimization), promoted by the DEMOCRITOS National Simulation Center
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of the Italian INFM (http://www.democritos.it). It contains the following
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codes for density-functional theory calculations of electronic structure,
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based on plane waves and pseudopotentials:
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2003-01-26 02:05:41 +08:00
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- the PWscf package, developed by Stefano Baroni, Stefano de Gironcoli,
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2003-01-29 17:37:09 +08:00
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Andrea Dal Corso (SISSA, Trieste), Paolo Giannozzi (Scuola Normale,
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Pisa) and others: see http://www.pwscf.org for more information
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2003-02-03 01:52:18 +08:00
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- the CP code, developed by Alfredo Pasquarello (IRRMA, Lausanne),
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2005-01-16 04:46:38 +08:00
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Kari Laasonen (Oulu), Andrea Trave (LLNL), Roberto Car
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2005-09-19 07:49:24 +08:00
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(Princeton), Paolo Giannozzi, Nicola Marzari (MIT),
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Carlo Cavazzoni (CINECA, Bologna), Sandro Scandolo (ICTP, Trieste),
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Guido Chiarotti (SISSA, Trieste), Paolo Focher,
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Gerardo Ballabio (CINECA, Bologna) and others,
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2004-02-18 22:28:27 +08:00
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for Car-Parrinello variable-cell molecular dynamics
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Several utilities are also included, in particular:
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- a GUI (Graphical User Interface) for generating input data files,
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written by Anton Kokalj (IJS Ljubljana) (for more info, see
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http://www-k3.ijs.si/kokalj/pwgui , http://www-k3.ijs.si/kokalj/guib/)
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2005-09-23 00:20:09 +08:00
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- the pseudopotential generation code "atomic", written by Andrea Dal Corso
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- the Input/Output Toolkit "iotk", written by Giovanni Bussi (S3 Modena)
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2006-02-17 00:46:41 +08:00
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(for more info, see http://www.s3.infm.it/iotk)
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This distribution is a step in the ongoing work aiming at a full
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integration and interoperability of these codes. This project is
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part of a cooperative effort involving DEMOCRITOS, CINECA, Princeton
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2005-11-14 16:50:12 +08:00
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University, MIT.
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2003-01-26 02:05:41 +08:00
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Directory structure of the common part of the three packages:
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Modules/ Source file for modules that are common to all programs
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include/ files *.h included by fortran source files
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clib/ external libraries written in C
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flib/ external libraries written in Fortran
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install/ machine-dependent makefiles and tools for compilation
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and installation
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pseudo/ pseudopotential files used by examples
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upftools/ Source files for converters to unified pseudopotential
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format (UPF)
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examples/ Contains sample input and output files
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Doc/ Documentation
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2003-01-26 02:05:41 +08:00
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Directory structure of the PWscf package:
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2003-01-20 05:58:50 +08:00
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PW/ Source files for scf calculations (pw.x)
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PH/ Source files for phonon calculations (ph.x)
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PP/ Source files for post-processing of pw.x data file
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Gamma/ Source files for Gamma-only phonon calculation (phcg.x)
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2004-02-03 20:08:55 +08:00
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D3/ Source files for third-order derivative calculations (d3.x)
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PWCOND/ Source files for conductance calculations (pwcond.x)
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2003-01-27 02:25:59 +08:00
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pwtools/ Source files for post-processing of ph.x results,
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miscellaneous analysis programs
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2005-09-19 07:49:24 +08:00
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CPV/ Source files for CP
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GUI/ or PWgui-*/ Source files for the GUI (GUI/ for CVS sources, while
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PWgui-*/ for the tarball *.tar.gz).
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atomic/ Source files for the pseudopotential generation package
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atomic_doc/ Documentation, tests and examples for the above
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2003-01-26 02:05:41 +08:00
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2005-09-23 00:20:09 +08:00
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iotk/ Input/Output Toolkit
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2003-01-26 02:05:41 +08:00
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All the material included in this distribution is free software;
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you can redistribute it and/or modify it under the terms of the GNU
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General Public License as published by the Free Software Foundation;
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either version 2 of the License, or (at your option) any later version.
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These programs are distributed in the hope that they will be useful, but
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WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
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or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
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for more details.
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You should have received a copy of the GNU General Public License along
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with this program; if not, write to the Free Software Foundation, Inc.,
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675 Mass Ave, Cambridge, MA 02139, USA.
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2003-01-20 05:58:50 +08:00
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