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CLUPAN

  • Openness:3 ★★★
  • Document quality:3 ★★★

Program libraries for alloy modeling analysis using a cluster expansion method. Energy of alloy systems evaluated by other electronic state calculation libraries is used as an input, and atomic configuration effects are evaluated with the accuracy of a first principles calculation. Ground state structures, evaluation of thermodynamic quantities, equilibrium diagrams, disordering by temperature, etc. can be calculated with high accuracy.

Information
Last Update:2021/03/06

Official site

http://clupan.sourceforge.net/

License

GPL v2
AvailabilityConfirmed compilation environment: g++ 4.2.1 + boost v1.44.0 g++ 4.4.3 + boost v1.40.0 intel compiler 11.1 + boost v1.40.0 Confirmed compilation environment for multithreaded calculation (Compatible with multithreaded calculation using OPENMP): g++ 4.4.3 + boost v1.40.0 + Intel TBB v2.2 intel compiler 11.1 + boost v1.40.0 + Intel TBB v2.2
Core DevelopersAtsuto Seko (Graduate School of Enginnering, Kyoto University)
Target substance/modelAtsuto Seko (Graduate School of Enginnering, Kyoto University)
Physical quantities that can be computedGround state structure, thermodynamic quantity, and equilibrium state diagram
MethodologyThermodynamic calculation using cluster expansion method
ParallelizationParallel computing by OpenMP is supported.
DocumentA. Seko, Y. Koyama and I. Tanaka, Phys. Rev. B 80, 165122 (2009).
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