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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, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.
Features
- Generation of crystallographic cells from CIF file data
- Exports many different electronic structure program formats (ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP) as well as some other related formats (.coo, .cfg and .xyz).
- Advanced supercell generation
- Manual/Tutorial
- Stability tested against the Crystallography Open Database and ICSD.
- Documented soure code
License
GNU General Public License version 3.0 (GPLv3)Follow CIF2Cell
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User Reviews
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This is a very useful tool. A must have in Condensate Matter research.
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Fantastic tool, and thank you! Saved me a lot of time, as I didn't have to modify my own codes (e.g., writing the symmetry operations) for generating structures (vasp, xyz etc) for every new material I studied.
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Excellent! I would like if there will be pwscf outcome option for Quantum Esspresso...but I use the outcome of ELK at the moment...but, if that option is available, it will be great!
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Very good Software.