Inputs for the Herman-Skillman Program
Following are a selection of input files for the program. If the element you
are interested in is listed, you can directly use that file. Otherwise, the
given files should provide adequate demonstration of how an input file must be
organized. Since the program is self-consistent, be aware that you can create
any input file you desire by extrapolating the potential from these examples.
See the Notes, below. Starting values for the
energies are available from this site.
There was a slight change from v03 to v04 and above. The second label used
to control output was removed as unnecessary. Two example inputs for Carbon are
given to show the difference.
Sample Input Files
These are for program versions v04 and above except for the one file given for
Carbon for program version v03.
Test Case Input Files:
- in06 - neutral atom for Z = 06, Carbon
- in07 - neutral atom for Z = 07, Nitrogen
- in08 - neutral atom for Z = 08, Oxygen
- in09 - neutral atom for Z = 09, Fluorine
- in12 - neutral atom for Z = 12, Magnesium
- in13 - neutral atom for Z = 13, Aluminum
- in14 - neutral atom for Z = 14, Silicon
- in16 - neutral atom for Z = 16, Sulfur
- in22 - neutral atom for Z = 22, Titanium
- in28 - neutral atom for Z = 28, Nickel
- in29 - neutral atom for Z = 29, Copper
- in30 - neutral atom for Z = 30, Zinc
- in42 - neutral atom for Z = 42, Molybdenum
- in72 - neutral atom for Z = 72, Hafnium
- in29 - +1 atom for Z = 29, Copper
- in59 - +2 atom for Z = 59, Praseodymium
110 point Abridged Potentials:
If you do not have a source for the 110 pt. potential, you can either use two of
the potentials given and make use of input KEY=2 form or you can extrapolate an
approximate potential from an element with a Z value close to the element you are interested in and use this as your trial potential. For a refined result, it is recommended that you take the output potential generated by this trial method and use it as the new input potential for the refined run.
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Created: November 12, 1998 --- Last Updated: June 14, 2001
By Mark D. Pauli