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.
- 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.
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.
The hermsk code must now
be compiled, an example of manually compiling
the code using f77 is given.
Run the compiled result
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.