CIF2Cell

Generating cells for electronic structure calculations from CIF files

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Description

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, Exciting, Fleur, FHI-aims, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP and xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.

CIF2Cell Web Site

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, FHI-aims, Fleur, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP, xyz)
  • Advanced supercell generation
  • Manual/Tutorial
  • Stability tested against the Crystallography Open Database and ICSD.
  • Documented soure code

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Additional Project Details

Intended Audience

Science/Research, Education, Advanced End Users

User Interface

Console/Terminal, Command-line

Programming Language

Python

Registered

2010-10-08
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