Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeoz_v1_0.tar.gz(1787 Kbytes)|
|Manuscript Title: EVO - Evolutionary algorithm for crystal structure prediction|
|Authors: Silvia Bahmann, Jens Kortus|
|Program title: EVO|
|Catalogue identifier: AEOZ_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 184(2013)1618|
|Programming language: Python.|
|Computer: No limitations known.|
|Operating system: Linux.|
|RAM: Negligible compared to the requirements of the electronic structure programs used|
|Keywords: Evolutionary algorithm, Crystal structure prediction, New materials.|
External routines: Quantum ESPRESSO (http://www.quantum-espresso.org/), GULP (https://projects.ivec.org/gulp/)
Nature of problem:
Crystal structure search is a global optimisation problem in 3N+3 dimensions where N is the number of atoms in the unit cell. The high dimensional search space is accompanied by an unknown energy landscape.
Evolutionary algorithms transfer the main features of biological evolution to use them in global searchs. The combination of the "survival of the fittest" (deterministic) and the randomised choice of the parents and normally distributed mutation steps (non-deterministic) provides a thorough search.
The algorithm is in principle only restricted by a huge search space and simultaneously increasing calculation time (memory, etc.), which is not a problem for our piece of code but for the used electronic structure programs.
The simplest provided case runs serially and takes 30 minutes to one hour. All other calculations run for significantly longer depending on the parameters like the number and sort of atoms and the electronic structure program in use as well as the level of parallelism included.
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