Mobile Chemistry Portal

hosted by J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i.
(Department of Molecular Electrochemistry and Catalysis)

SIESTA

Authors

Emilio Artacho, José M. Cela, Julian Gale, Alberto García, Javier Junquera, Richard M. Martin, Pablo Ordejón, Nick R. Papior, Daniel Sánchez-Portal, José M. Soler

Homepage

The project homepage contains sources, bases, pseudopotentials, documentation and lots of other useful stuff.

Source

Source code is available in the homepage, this and other modified versions are available in this website.

Reference

Artacho, E., Anglada, E., Diéguez, O., Gale, J. D., García, A., Junquera, J., Martin, R.M., Ordejón, P., Pruneda, J.M. Sánchez-Portal, D., Soler, J. M. (2008). The SIESTA method; developments and applicability. Journal of Physics: Condensed Matter, 20(6), 064208.

Description & Use

Siesta is both program and method capable of highly accurate quantum chemical condensed matter modelling.

Structure of a typical input file includes e.g.:

SystemName          [title]
SystemLabel         /mnt/sdcard/siesta/work/example
NumberOfAtoms       [number of atoms in the structure]
NumberOfSpecies     [number of elements employed] 

%block ChemicalSpeciesLabel
 [element number]  [atomic number]  /mnt/sdcard/ps/O (path, e.g. for O)
...
%endblock ChemicalSpeciesLabel 

AtomicCoordinatesFormat  Ang

%block AtomicCoordinatesAndAtomicSpecies
 [x] [y] [z] [element number]
...
%endblock AtomicCoordinatesAndAtomicSpecies

Use in command line / shell (input file and corresponding basis / pseudopotential files must be present in the same location):

siesta < [input file] > [output file]
(in Windows command line)

or

./siesta < [input file] > [output file]
(in Android shell).

The result will appear in the same directory.

Program status

The current package contains SIESTA binaries of version 4.1 compiled for the particular hardware platforms.

License

SIESTA

The distribution of SIESTA binaries is published for free (under GPL v.3) at Mobile Chemistry Portal and Google Play Store with kind permission of Alberto García. Both the slightly modified source codes for generic Android binaries as well as for the binaries adapted to running in a standard Android filesystem (with defined hardlinks to each used file) are available for download below.

The inluded basis and pseudopotential files were taken from the SIESTA websites and NNIN Virtual Vault for Pseudopotentials website.

MinGW

The Windows version contains few essential dynamic link libraries and unix2dos binary which are part of MinGW runtime.

Copyright (c) 2012 MinGW.org project

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice, this permission notice and the below disclaimer shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

BLAS

SIESTA binaries offered by us use internal BLAS library (reference BLAS is freely-available software package, available in the homepage).

LAPACK

SIESTA binaries offered by us use internal LAPACK library (official LAPACK is released under modified BSD license, check the homepage for details).

X11-Basic

GUI of the Windows version was built using X11-Basic (by Markus Hoffmann) framework (GPL v.3). For correct functionality, SDL library (available under GNU LGPL license) is included in package.

Advanced Installer

The MSI installer for Windows was created using the Advanced Installer (Freeware edition).

Distribution

(A) Self-extracting installers with graphical user interface (recommended for most users)

	Android (Google Play Store)	Windows (x86)
Installers
Sources (of key binary only)	aarch64(pie) arm(pie) x86(pie) x86_64(pie)	x86

(B) Binaries, sources and corresponding documentation (for advanced users)

Android up to 4.4 (Kitkat) (obsolete)

In case of your interest, please contact us by e-mail.

Android 5.0 (Lollipop) und later (position independent executables)

Windows version