to: XANES Outline ... Electronic Structure

1. Table of Contents ...(this page)
2. Overview of the Muffin-Tin Potential Program
3. Theory of Mattheiss Prescription
• Numerical Basis of Calculating the Potential
• Spherically Averaged Coulomb Potential
• Spherically Averaged Exchange Potential
• Constructing the Muffin-Tin Potential
4. General Instructions
• Sample Output for Zn centered ZnO phase shifts
• Sample Output for Zn centered ZnO EXAFS matrix elements
5. Instructions for Creating the Input Files
• Crystal Data :  xt.dat
• Atomic Structure Data, Option HERMAN-S :  wf.dat
• Atomic Structure Data, Option POTENTIA :  wf.pot.dat
• Sample Input Files
• xt.ZnO.O.ps - input for Phase Shifts Result, Oxygen centered, ZnO
• xt.ZnO.Zn.ps - input for Phase Shifts Result, Zinc centered, ZnO
• xt.ZnO.Zn.L23.mat - input for EXAFS Matrix Elements Result, Zinc centered, ZnO
• wf.ZnO.O - input Wave Functions, Oxygen centered, ZnO
• wf.ZnO.Zn - input Wave Functions, Zinc centered, ZnO
• wf.pot.ZnO.O - input Oxygen Muffin-Tin Potential, ZnO
• wf.pot.ZnO.Zn - input Zinc Muffin-Tin Potential, ZnO
6. Atomic Information
• Statistical Exchange Parameter a
• Periodic Table - Element Radii Information
7. Breakdown of Muffin-Tin Potential Program Components

GA.MUFSPEC.TEXT from Daresbury Laboratory
8. Program Code
• mufpot.v02.f The Muffin-Tin Potential Code
• Code Compilation to produce an executable

Created: April 6, 1999 ---- Last Updated: April 21, 1999
By Mark D. Pauli