Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, Siesta, CASTEP, CRYSTAL09, Elk, Exciting, Fleur, RSPt, SPR-KKR, VASP and xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.
- Generation of crystallographic cells from CIF file data
- Exports many different electronic structure program formats (abinit, ASE, CASTEP, CPMD, Crystal09, Elk, EMTO, Exciting, Fleur, RSPt, Siesta, SPR-KKR, VASP, xyz)
- Documented soure code
- Supercell generation
- Stability tested against the Crystallography Open Database and ICSD.
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