Features/Capabilities

The 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 very compact and efficient expression giving the energy of an substitutional alloy as a function of its configuration (i.e. 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 thermodynamic 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 simple physical or semiempirical models.
• Utilities to combine all of the above to generate free energies that include configurational, vibrational and electronic contributions (mkteci).
• Codes to generate Special Quasirandom Structures (SQS), to model disordered solid solutions (mcsqs, gensqs) and to enumerate structures (genstr).
• A large library of pre-computed SQS and structure prototypes.
• Extension of the two above tools that allow the construction of so-called reciprocal-space cluster expansion, which are useful to model the energetics of alloys exhibiting a large atomic size mismatch.
• Tensorial cluster expansions (gce).
• Elastic constant calculations (calcelas).
• Structure conversion utilities (subcells, supercells, coordinate system changes, file format, etc.) (cellcvrt, wycked, etc.)
• Scripts to automate tasks (foreachfile, sspp, getvalue, getlines, etc.).
• Codes to generate CALPHAD databases (sqs2tdb).
• Utilities to interface the above tools with first-principles codes, such as VASP (runstruct_vasp, runstruct_abinit, runstruct_gulp, etc.).
• Job control utilities that enable the efficient use of a cluster of workstations to run the first-principles codes that provide the input to the above codes (pollmach).