Instructions for Muffin-Tin Potential
Move to your working directory
Download the Muffin-Tin Potential code from
the web page:
Be sure to save the
file as text. !! NOT *.html !! ( File menu option Save
Obtain your input data files:
Edit the file to remove
all HTML formatting.
Run the mufpot code:
Pick a crystal data file and an atomic structure data file from the Table
of Contents. (e.g. xt.ZnO.Zn.ps for
looking at the Zinc centered Zinc Oxide structure to calculate phase shifts
AND wf.ZnO.Zn for the wave functions for a
Zn centered ZnO crystal)
Save each file as text; as was done for the code, above.
To construct your own input data files, read the instructions for
the crystal data and creating the atomic
structure data. I advise starting with the wave function format
for the atomic structure data file. The potential format is a more
The current version
of the mufpot code expects the input data files to have the names xt.dat
and wf.dat. Either copy your input data files to those names or
rename your input data files.
Alternatively, for experienced programmers, the name
of the input files can be changed within the program.
The mufpot 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 phase shifts have been calculated for every
unique atom type listed in xt.dat over the complete energy range and angular
momentum range given . Program information for every step of execution
is written to the file muf6.all.header.out. This contains everything
that mufpot does with descriptive headers.
NOTE: A lot of output files are produced. muf7.out is the modified
potential as r Vs. rV(r) in Hartrees on the Herman-Skillman grid. muf8.mat.out
contains EITHER the EXAFS matrix elements
OR the real part of the scattering
phase shifts (from a stable calculation) depending on what input file was
used. muf9.ps.out contains paired lines of the real and imaginary
parts of the scattering phase shifts from a less stable calculation.
Created: April 13, 1999 ---- Last Updated: April 13, 1999
By Mark D. Pauli