CIF2Cell: Generating geometries for electronic structure programs

Torbjörn Björkman

doi:10.1016/j.cpc.2011.01.013

CIF2Cell: Generating geometries for electronic structure programs

Torbjörn Björkman

Fysiikka

Tutkimustuotos: Lehtiartikkeli › Artikkeli › Tieteellinen › vertaisarvioitu

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.

Alkuperäiskieli	Ei tiedossa
Sivut	1183–1186
Julkaisu	Computer Physics Communications
Vuosikerta	182
Numero	5
DOI - pysyväislinkit	https://doi.org/10.1016/j.cpc.2011.01.013
Tila	Julkaistu - 2011
OKM-julkaisutyyppi	A1 Julkaistu artikkeli, soviteltu

Pääsy asiakirjaan

10.1016/j.cpc.2011.01.013

http://www.sciencedirect.com/science/article/pii/S0010465511000336

Viittausmuodot

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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.",

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AB - 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.

U2 - 10.1016/j.cpc.2011.01.013

DO - 10.1016/j.cpc.2011.01.013

M3 - Artikel

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JO - Computer Physics Communications

JF - Computer Physics Communications

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