Transcription of TheAlloy-TheoreticAutomatedToolkit(ATAT):AUserGuide
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TheAlloy-TheoreticAutomatedToolkit(ATAT):AUserGuide
The Alloy-Theoretic Automated Toolkit (ATAT): A User GuideAxel van de WalleMarch 9, 20192 Chapter 1 Features/CapabilitiesThe Alloy-Theoretic Automated Toolkit (ATAT) is a generic name that refers to a collection of alloy theory tools: Codes to construct cluster expansions from first-principles (maps and mmaps). A cluster expansion is a verycompact and efficient expression giving the energy of an substitutional alloy as a function of its configuration( which type of atom sits where on the lattice). Codes to perform Monte Carlo simulation (emc2 and memc2) of lattice models in order to compute thermody-namic properties of alloys, starting from a cluster expansion. Codes to perform lattice dynamics calculations (fitfc, fitsvsl, svsl) Codes to calculate electronic and magnetic free energy contributions (felec, fmag, fempmag) using simplephysical or semiempirical models.
CSE conssists of the following files: csfit.cc predcs.cc, predrs.cc, kspacecs.cc. Mayeul D’Avezac at NREL has provided all the changes needed for ATAT to compile with g++ versions 4.1 and later as well as intel’s c++ compiler. Volker Blum at NREL has contributed to improve the portability of the package by providing a perlversion of
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