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Manuscript Title: CIF2Cell: Generating geometries for electronic structure programs
Authors: Torbjörn Björkman
Program title: CIF2Cell
Catalogue identifier: AEIM_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 182(2011)1183
Programming language: Python (versions 2.4-2.7).
Computer: Any computer that can run Python (versions 2.4-2.7).
Operating system: Any operating system that can run Python (versions 2.4-2.7).
Keywords: Electronic structure calculations, Electron density of states and band structure of crystalline solids, Crystallographic databases, Structure of solids and liquids, crystallography.
PACS: 71.15.-m 71.20.-b 61.68.+n 61..
Classification: 7.3, 7.8, 8.

External routines: PyCifRW[1]

Nature of problem:
Generate the geometrical setup of a crystallographic cell for a variety of electronic structure programs from data contained in a CIF file.

Solution method:
The CIF file is parsed using routines contained in the library PyCifRW[1], and crystallographic as well as bibliographic information is extracted. The program then generates the principal cell from symmetry information, crystal parameters, space group number and Wyckoff sites. Reduction to a primitive cell is then performed, and the resulting cell is output to suitably named files along with documentation of the information source generated from any bibliographic information contained in the CIF file. If the space group symmetries is not present in the CIF file the program will fall back on internal tables, so only the minimal input of space group, crystal parameters and Wyckoff positions are required. Additional key features are handling of alloys and supercell generation.

Additional comments:
Currently implements support for the following general purpose electronic structure programs: ABINIT[2,3], CASTEP[4], CPMD[5], Crystal[6], Elk[7], exciting[8], EMTO[9], Fleur[10], RSPt[11], Siesta[12] andVASP[13-16].

Running time:
The examples provided in the distribution take only seconds to run.

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