CIF2Cell: Generating geometries for electronic structure programs

A1 Journal article (refereed)


Internal Authors/Editors


Publication Details

List of Authors: Torbjörn Björkman
Publication year: 2011
Journal: Computer Physics Communications
Volume number: 182
Issue number: 5
Start page: 1183
End page: 1186
eISSN: 1879-2944


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.

Last updated on 2020-29-01 at 08:28