Table of Contents

Instructions for Muffin-Tin Potential

For Unix:

  1. Move to your working directory
  2. Download the Muffin-Tin Potential code from the web page:
  3. Obtain your input data files:
  4. Run the mufpot code:

  5. 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. 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