The DMDW code

How to use DMDW

Depending on the objectives and expertise of the user, DMDW can be used in different ways:

• FEFF integrated version:
FEFF users are referred to the DEBYE card section in the FEFF documentation for detailed instructions on how to use the fully integrated dmdw module. This module takes a dynamical matrix file and calculates DW factors for either EXAFS or XANES. In addition, for users with no experience in the calculation of dynamical matrices, JFEFF, the FEFF GUI offers a transparent way to interface with Cloud Computing versions of FEFF and ABINIT that automate the process.
• AI2PS version:
DMDW relies on dynamical matrices generated by other codes. Thus, to ease the learning curve required to obtain the dynamical matrices we have developed AI2PS, a program that partially automates the process. Users with little expertise should refer to the AI2PS project.
• Standalone version:
As a standalone program, DMDW has many capabilities for calculating vibrational properties after a dynamical matrix is available. The User’s Guide explains the input, output and data file formats in detail, while the included tutorials are intended as a quick start guide.

User's Guide

Please download the DMDW User's Guide here. It is also included in the DMDW distribution.

Acknowledgments

If DMDW contributed to your published research, please cite us as follows: “Theoretical x-ray absorption Debye-Waller factors”, F. D. Vila, J. J. Rehr, H. H. Rossner and H. J. Krappe, Phys. Rev. B 76, 014301 (2007), DOI: 10.1103/PhysRevB.76.014301.

If you used DMDW as a part of the FEFF9 distribution for FEFF9 calculations, please acknowledge also: "Parameter-free calculations of x-ray spectra with FEFF9", J.J. Rehr, J.J. Kas, F.D. Vila, M.P. Prange, K. Jorissen, Phys. Chem. Chem. Phys., 12, 5503-5513 (2010).

Further help

For help please contact Dr. Fernando Vila at fdv@uw.edu