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 language | Undefined/Unknown |
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Pages (from-to) | 1183–1186 |
Journal | Computer Physics Communications |
Volume | 182 |
Issue number | 5 |
DOIs | |
Publication status | Published - 2011 |
MoE publication type | A1 Journal article-refereed |