Instructions for Herman-Skillman
Move to your working directory
Download the Herman-Skillman code
from the web page:
Be sure to save the file
as text. !! NOT *.html !! ( File menu option Save
Edit the file to remove
any HTML formatting or extraneous web site text.
Obtain your input data:
Run the hermsk code:
Pick a data file from the Sample Inputs.
(e.g. in13 for Aluminum)
Save the file as text; as was done for the code, above.
To construct your own input data files, check the notes with the sample
inputs and read the instructions for
creating the input files.
The current version of
the hermsk code expects the input data file to have the name input.dat.
Either copy your input data to that file or rename your input data file.
Alternatively, for experienced programmers, the name
of the input file can be changed within the program.
The hermsk code must now
be compiled, an example of manually compiling
the code using f77 is given.
Run the compiled result
The program will run until self-consistency is achieved (controlled by
the input tolerance parameters). Program information for every iteration
step is written to the file hsinfo.out. You can also look at this
output to see the Energy Eigenvalues of the orbitals.
NOTE: The program is not intelligent about the output files and will
fail to run if it detects the output files already existing.
A lot of output files may be produced. In addition to hsinfo.out,
hswf.out containing the wavefunctions for each subshell (in a format
accepted by the mufpot program) and/or hspot.out containing the
modified atomic potential may be created. Also, hsall.out containing
selected raw output (controlled by the first line of input - the
potential, the normalized radial wavefunctions, and total charge density) with
headings labelling the parts of the data may be created.
The original program also creates hsall.raw.out with all the
raw output. This was dropped from later versions as redundant.
A Little Exercise
Try running some of the ready made input files and compare the energy eigenvalue
results with tabulated experimental values
of electron Binding Energies.
Created: November 10, 1998 --- Last Updated: December 4, 2001
By Mark D. Pauli