This directory contains examples of all-electron and
pseudopotential-generation atomic calculations.

** WARNING: You should thoroughly test a pseudopotential before using it.
            The input files in this tree are not meant to represent
            good pseudopotentials.

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.

* NOTE the change in the location of the scripts *

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.
--- **)

There are two directories: 

* All electron -- contains some exercises to illustrate some general
issues involved in computing the electronic structure of the
atom. Please see the file Example.guide and run the examples by
typing, for example ae si.ae.inp. Those exercises are not essential to
follow the examples of pseudopotential generation, but they might help
to broaden your understanding.

* PS_Generation -- holds the exercises for pseudopotential generation
and test. The material for each exercise is contained in a directory
named after the element. Typically there are several XX.YYY.inp files,
where XX is the element's symbol, and YYY is some identifier.  Input
files for tests have the word test somewhere in YYY.  
Please see the file Guide.txt for more information.










