Table of Contents

Instructions for Herman-Skillman

For Unix:

  1. Move to your working directory
  2. Download the Herman-Skillman code from the web page:
  3. Be sure to save the file as text. !! NOT *.html !! ( File menu option Save as... )
    Edit the file to remove any HTML formatting or extraneous web site text.
  4. Obtain your input data:
  5. Run the hermsk code:

  6. 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 hermsk.v07.x 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