CIF2Cell: Generating geometries for electronic structure programs

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

74 Citeringar (Scopus)

Sammanfattning

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.
OriginalspråkOdefinierat/okänt
Sidor (från-till)1183–1186
TidskriftComputer Physics Communications
Volym182
Utgåva5
DOI
StatusPublicerad - 2011
MoE-publikationstypA1 Tidskriftsartikel-refererad

Citera det här