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

Official site

http://clupan.sourceforge.net/

License

GPL v2

Availability	Confirmed 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 Developers	Atsuto Seko (Graduate School of Enginnering, Kyoto University)
Target substance/model	Atsuto Seko (Graduate School of Enginnering, Kyoto University)
Physical quantities that can be computed	Ground state structure, thermodynamic quantity, and equilibrium state diagram
Methodology	Thermodynamic calculation using cluster expansion method
Parallelization	Parallel computing by OpenMP is supported.
Related App	VASP
Document	A. Seko, Y. Koyama and I. Tanaka, Phys. Rev. B 80, 165122 (2009).