HOW TO PREPARE AN INPUT FILE FOR SURFACE CALCULATIONS

EMRE S. TASCI

etasci@metu.edu.tr

Physics Department, Middle East Technical University 06531 Ankara, Turkey

Abstract. 

This how-to is intended to guide the reader during the preparation of the input le for an intended surface calculation study. Mainly VESTA software is used to manipulate and transform initial structure le along with some home brewed scripts to do simple operations such as translations.

Contents
1. Description 1
2. Tools 1
3. Procedure 2
3.1. Initial structural data 2
3.2. Constructing the Supercell 2
3.3. Lattice Planes 4
3.4. Trimming the new unit cell 7
3.5. Transforming into the new unit cell 7
3.6. Final Touch 8
4. Alternative Ways 9
5. Conclusion 11
6. Acknowledgements 11
7. Appendix: Walkthru for PtC (111) Surface 11
References 14

http://www.emresururi.com/physics/wp-content/uploads/2013/09/ETasci_2013_SurfacePreparationHowTo.pdf