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Manuscript Title: XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction
Authors: David C. Lonie, Eva Zurek
Program title: XtalOpt
Catalogue identifier: AEGX_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 182(2011)372
Programming language: C++.
Computer: PCs, workstations, or clusters.
Operating system: Linux.
Keywords: Structure Prediction, Evolutionary Algorithm, Genetic Algorithm, Crystal Structures, Titanium Dioxide.
PACS: 61., 61.50.Ah, 61.66.-f.
Classification: 7.7.

External routines: QT[2], OpenBabel[3], AVOGADRO[4], SPGLIB[8] and one of: VASP[5], PWSCF[6], GULP[7]

Nature of problem:
Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics.

Solution method:
Evolutionary algorithms are stochastic search techniques which use concepts from biological evolution in order to locate the global minimum on their potential energy surface. Our evolutionary algorithm, XtalOpt, is freely available to the scientific community for use and collaboration under the GNU Public License.

Running time:
User dependent. The program runs until stopped by the user.

[1] http://www.gnu.org/licenses/gpl.html
[2] http://www.trolltech.com/
[3] http://openbabel.org/
[4] http://avogadro.openmolecules.net
[5] http://cms.mpi.univie.ac.at/vasp
[6] http://www.quantum-espresso.org
[7] https://www.ivec.org/gulp
[8] http://spglib.sourceforge.net 2