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ATAT

  • Openness:3 ★★★
  • Document quality:2 ★★☆

A set of tools for alloy theory analysis in combination with first-principles calculation packages. Free energy and thermodynamic phase diagrams of alloy systems are calculated by combining the cluster expansion method with Monte Carlo simulations. Interfaces with major first-principles code including Quantum Espresso, VASP, and ABINIT are provided.

Information
Last Update:2021/03/05

Official site

http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/

License

The files included in this distribution cannot be further distributed either in their original or in a modified form without consent of the author, Axel van de Walle (avdw@alum.mit.edu). Users are free to modify the code solely for their personal use and are encouraged to share their improvements with the author at (avdw@alum.mit.edu18). http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/manual.pdf
Availability Unix/Linux上で要コンパイル
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