Supercell program

version 2.x

a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals.

Tutorial Download

News

03-11-2022

Supercell v2.1.0 A new version of supercell program released with improvement of electrostatic calculation precision and performance. New multi-threading approach allows effectively parallelize program up to 64 threads. Please check benchmark for relevant information and download program here.

10-05-2022

New supercell site and packages Welcome to the new supercell site: a lot of useful information added. The program itself now is available via snap and for Linux ARM environment. See download.

02-01-2022

Supercell v2.0.2 (minor bugfix) Symmetry search in very sheared cells is improved. Gemmi and xxHash updated.

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Background

A supercell approach is a very old, universal and theoretically clean method for approximation of materials with point disorder1. But the method applies mostly to some particular cases, like low amount of impurity (one per supercell) or random disorder with special quasirandom structure (SQS) approximation2, because the number of derivative structures is one in these cases. In general, the number of derivative structures is high enough to be generated “by hand”. There are some programs, which can help to generate derivative structures (see review). We believe that supercell program is the best choice, because the software was created to solve most of the technical problems of supercell approximation. The program includes algorithms for structure manipulation, supercell generation, permutations of atoms and vacancies, charge balancing, detecting symmetry-equivalent structures, electrostatic energy calculations and sampling output derivative structures. The software works with CIF files, therefore it is compatible with most of DFT software ( VASP, CASTEP, Wien2k etc). It has a powerful command line interface and works out-of-the-box on Linux, macOS and Windows platforms. The correctness of the program was verified by available literature data. The documentation includes open access paper, program interface manual, tutorial and variety of examples.


  1. Buerger, M. J. (1947). J. Chem. Phys., 15(1), 1–16. ↩︎

  2. Zunger, A., Wei, S. H., Ferreira, L. G., & Bernard, J. E. (1990). PRL, 65(3), 353–356. ↩︎

Supercell

Quickstart
 
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 # Create new folder and go to it
 mkdir supercell-start && cd supercell-start
 
 # Download program itself and unzip it (files: supercell, README)
 wget https://orex.github.io/supercell/external/exe/supercell-linux.tar.gz -O - | tar -xzvf -
 
 # Download example
 wget https://raw.githubusercontent.com/orex/supercell/master/data/examples/Ca2Al2SiO7/Ca2Al2SiO7.cif
 
 # Run the program
 ./supercell -i Ca2Al2SiO7.cif -m -v 2 -s 1x1x2 -o cell1x1x2
 
 # <--- and you will get 10 structures, represented
 # <--- in the animation on the left side

Step-by-step for newcomers

Step 1
FAQ

Check FAQ to see what supercell is about.

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Step 2
Supercell paper

Check supercell paper to obtain overall idea about the program and its application.

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Step 3
Install the program

Get the program. Use the easiest option with compiled binaries for you OS. Linux is recommended.

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Step 4
Try the program

Try the program using Ca2Al2SiO7 example.

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Learn more

Whats new 2.x

Supercell 2.x is a major supercell release with significant performance boost, multithreading support and code improvement and refactoring.

Download and install

Using supercell is as easy as one-two-three. Check the to learn different methods of obtaining and using the program.

Supercell archive

Using supercell is as easy as one-two-three. Check the to learn different methods of obtaining and using the program.

Documentation

Tutorial is a handbook for supercell user. All features of supercell are illistrated by examples, which are sorted by complexity. Manual describes all commands in CLI.

Benchmark

The supercell program is the fastest solution which can approach the largest enumeration problems.

Publication list

List of publication which use/cite the program.

Troubleshooting

If you have a problem with supercell program, please check a piece of advice here.