Collaborators and Credits

The MAPS (MIT Ab-initio Phase Stability) code, which automatically constructs a cluster expansion from the result of first-principles calculations, was developped by Axel van de Walle in collaboration with Prof. Gerd Ceder's group from the Department of Materials Science and Engineering at the Massachusetts Institute of Technology. MAPS consists of the following codes: maps, corrdump, genstr, checkcell, kmesh, cv.

The EMC2 (Easy Monte Carlo Code), which automate the calculation of alloy thermodynamic properties via Monte Carlo simulations of lattice models, were developped by Axel van de Walle in collaboration with Prof. Mark Asta's group from the Department of Materials Science and Engineering at Northwestern University. EMC2 consists of the following codes: emc2, phb.

The CSE (Constituent Strain Extension) to both the MAPS and EMC2 codes, which implement the constituent strain formalism based on a reciprocal-space cluster expansion, was developped by Axel van de Walle in collaboration with Alex Zunger's Solid State Theory Group at the National Renewable Energy Laboratory in Golden, Colorado and in collaboration with Gus Hart from the Department of Physics and Astronomy at Northern Arizona University. CSE conssists of the following files:,,

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 perl version of the chl utility.

Dongwon Shin at Penn State has converted a large number of common lattices (found at the NRL navy web site) into the atat format. See directory data/str.

Greg Pomrehn has improved the efficiency of the structure enumeration algorithm and contributed the script mmapsrep.

Jesper Kristensen has been quite active on the ATAT forum, helping me answer queries. He also maintains some documentation on his web site

Ruoshi Sun has also answered many queries on the ATAT forum.

Martin Bäker has written a simple and useful tutorial for ATAT's emc2 and phb tools for computing phase diagrams via Monte Carlo.

The FFT routines in the files and fftn.h were obtained from the package go/fft-olesen.tar.gz available from Netlib. The origin of these routines dates back to a FORTRAN code by R. C. Singleton in 1968 [19], later converted to C and subsequently improved by Mark Olesen and John Beale in 1995. These routines are included in the atat package for sole purpose of providing users with the convenience of avoiding a separate download. Axel van de Walle does not claim any ownership of them or intellectual credit for them.

Some of the basic numerical routines were inspired by Numerical Recipes in C, although they were completely re-written according to the ATAT code style conventions, for instance to use 0-indexed arrays and make better use of C++ features.

The Perl routines Permutor (written by Tom Phoenix) and PowerSet (written by David Landgren) were downloaded from the free software resource and included in this distribution simply to avoid users a separate download.

Gao Zhe has contributed an interface to PWSCF (aka Quantum Espresso) that can be found in atat/glue/qe

Matt Probert has contributed an interface to CASTEP that can be found in atat/glue/castep/

[email protected] Sat, Mar 9, 2019 2:11:54 PM