Atoms

Bruce Ravel, ravel@u.washington.edu

1. Overview

2. Keywords

2.1 General Format

2.2 List of Keywords

2.3 Explanations of Keywords

2.4 Specifying Site Tags and the Central Atom

2.5 Basis List v. Atom List

2.6 Dopants

2.7 Geom.dat

3. Space Groups

3.1 Notation Conventions

3.2 Unique Crystallographic Positions

3.3 Specially Recognized Lattice Types

3.4 Bravais Lattice Conventions

3.5 Low Symmetry Space Groups

3.6 Rhombohedral Space Groups

3.7 Multiple Origins and the Shift Keyword

4. Absorption Calculation and Experimental Corrections

4.1 Absorption Calculation

4.2 McMaster Correction

4.3 I0 Correction.

4.4 Self-Absorption Correction.

5. A Worked Example

6. Program Notes

6.1 Acknowledgments

6.2 Comments on the Fortran Code

6.3 What is new since version 2.42

6.4 Naming Conventions

6.5 Obtaining New Copies of Feff or of the UWXAFS Analysis

6.6 Bibliography

6.7 About this document.

7. Appendix A: Denoting Space Groups

7.1 A Quick Review of Crystallography

7.2 Decoding the Hermann-Maguin Notation

7.3 Decoding the Schoenflies Notation

7.4 The Hermann-Maguin Notation

7.5 The Schoenflies Notation

8. Appendix B: 40 Example Input Files

8.1 Pure Elements

8.2 Common Lattice Types

8.3 Binary and Trinary Compounds

8.4 High Temperature Superconductors.