next up previous contents
Next: Diagnostic files from XSPH Up: Descriptions of output files Previous: Descriptions of output files

Intermediate output files

 

'info.bin'

This binary file contains basic information from 'feff.inp' for all 6 modules.
'pot.bin'

Charge density and potential (SCF or not) for all types of atoms. This file is used by XSPH module.
'phase.bin'

This is a binary file with the scattering phase shifts for each unique potential. It is used by the FMS, pathfinder and GENFMT.
'xsect.bin'

Total atomic cross section for x-ray absorption.
'rkk.bin'

Relativistic dipole matrix elements, normalized to total cross section in 'xsect.bin'.
'rholNN.dat'

tex2html_wrap_inline3197-projected density of sates for the NNtex2html_wrap_inline3363 potential index (see the LDOS card)
'gtr00.dat'

contains the results of FMS calculations. Used by FF2CHI to get total XAFS or XANES.
'path00.dat'

Written by the pathfinder, this is a description of all the paths that fit the criteria used by the pathfinder. It is used by GENFMT. The path descriptions include cartesian coordinates of atoms in the path, scattering angles, leg lengths and degeneracy. For details on editing this by hand, see Section 3.3. 'pathNN.dat' files are created during the LDOS calculations for each type of potential, but they are deleted after use.
'crit.dat'

Values of the quantities tested against the various criteria in the pathfinder.
'geom.dat'

Written by feff for use with the pathfinder. It is an atom list created from the user-input list in 'feff.inp'. For more information, see the NOGEOM card in Section 2.1.
'list.dat'

List of files to use to create 'chi.dat'. Written by GENFMT when the xafs parameters are calculated and used by FF2CHI. This contains the curved wave importance ratios, which you may wish to study. For details on editing this by hand, see Section 3.3.

The curved wave importance ratios are the importance of a particular path relative to the shortest single scattering path.


next up previous contents
Next: Diagnostic files from XSPH Up: Descriptions of output files Previous: Descriptions of output files
John J. Rehr
Thu Jul 1 14:31:17 PDT 1999