CIF2Cell: Generating geometries for electronic structure programs

Tutkimustuotos: LehtiartikkeliArtikkeliTieteellinenvertaisarvioitu

144 Sitaatiot (Scopus)

Abstrakti

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.
AlkuperäiskieliEi tiedossa
Sivut1183–1186
JulkaisuComputer Physics Communications
Vuosikerta182
Numero5
DOI - pysyväislinkit
TilaJulkaistu - 2011
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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