Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aegx_v2_0.tar.gz(11335 Kbytes)|
|Manuscript Title: XtalOpt Version r7: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction|
|Authors: David C. Lonie, Eva Zurek|
|Program title: XtalOpt|
|Catalogue identifier: AEGX_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 182(2011)2305|
|Programming language: C++.|
|Computer: PCs, workstations, or clusters.|
|Operating system: Linux, MS Windows.|
|Keywords: Structure Prediction, Evolutionary Algorithm, Genetic Algorithm, Crystal Structures.|
|PACS: 61., 61.50.Ah.|
External routines: Qt , Open Babel , Avogadro , and one of: VASP , PWSCF , GULP , CASTEP 
Does the new version supersede the previous version?: Yes
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.
Evolutionary algorithms are stochastic search techniques which use concepts from biological evolution in order to locate the global minimum of a crystalline structure on its potential energy surface. Our evolutionary algorithm, XtalOpt, is freely available for use and collaboration under the GNU Public License. See the original publication on XtalOpt's implementation  for more information on the method.
Reasons for new version:
Since XtalOpt's initial release in June 2010, support for additional optimizers, queuing systems, and an operating system has been added. XtalOpt can now use VASP, GULP, PWSCF, or CASTEP to perform local geometry optimizations. The queue submission code has been rewritten, and now supports running any of the above codes on ssh-accessible computer clusters that use the Portable Batch System (PBS), Sun Grid Engine (SGE), or SLURMqueuing systems for managing the optimization jobs. Alternatively, geometery optimizations may be performed on the user's workstation using the new internal "Local" queuing system if high performance computing resources are unavailable. XtalOpt has been built and tested on the Microsoft Windows operating system (XP or later) in addition to Linux, and a Windows installer is provided. The installer includes a development version of Avogadro that contains expanded crystallography support  that is not available in the mainline Avogadro releases.
Other notable new developments include:
Summary of revisions:
see "Reasons for new version:" above.
User dependent. The program runs until stopped by the user.
|||D. Lonie, E. Zurek, Comp. Phys. Comm. 182 (2011) 372-387, doi://10.1016/j.cpc.2010.07.048|
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