CIF2Cell: Generating geometries for electronic structure programs

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Abstract

The CIF2Cell program generates the geometrical setup for a number of electronic structure programs based on the crystallographic information in a Crystallographic Information Framework (CIF) file. The program will retrieve the space group number, Wyckoff positions and crystallographic parameters, make a sensible choice for Bravais lattice vectors (primitive or principal cell) and generate all atomic positions. Supercells can be generated and alloys are handled gracefully. The code currently has output interfaces to the electronic structure programs ABINIT, CASTEP, CPMD, Crystal, Elk, Exciting, EMTO, Fleur, RSPt, Siesta and VASP.
Original languageUndefined/Unknown
Pages (from-to)1183–1186
JournalComputer Physics Communications
Volume182
Issue number5
DOIs
Publication statusPublished - 2011
MoE publication typeA1 Journal article-refereed

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