This set of tutorials will guide you in the exploration of ATOM’s features


Input files have a .inp extension, and should be run using the ae.sh (all-electron), pg.sh (ps generation), or pt.sh (ps test) shell scripts in directory Utils. See the manual (Docs/atom.tex) for details.

After the run, the output information and plotting scripts will reside in a sub-directory whose name is that of the input file without the .inp extension.

Please refer to the user manual for the ATOM program for details on how to run the program and how to make sense of the output.

(** The aliases referred to in this section apply only to the “live” tutorials, or to users who have set up the aliases mentioned —- For these exercises we have created the aliases ae, pg, and pt to perform all-electron, pseudopotential generation, and pseudopotential tests, respectively, and the alias gp to stand for gnuplot -persist. The alias energies, when used in the work directory, will show the inter-configuration energy changes (it is equivalent to grep “&d” OUT). The aliases eigenvalues X, with X being s, p, d, will display the appropriate eigenvalues when applied to the OUT file. — **)