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, 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, 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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User Reviews

  • karimelgammal
    1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    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!

    Posted 02/17/2014
  • ashleydean
    1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    Very good Software.

    Posted 06/23/2013
  • lukaswhite
    1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    deseo bajar cif2cell gratis

    Posted 12/18/2012
  • maxstewart
    1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    terrific program

    Posted 11/07/2012
  • williamhartman
    1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    good work

    Posted 09/18/2012
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Additional Project Details

Intended Audience

Advanced End Users, Education, Science/Research

User Interface

Command-line, Console/Terminal

Programming Language

Python

Registered

2010-10-08

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