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