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Input and Output Files


 
Module 0
-------- RDINP
Purpose of Module:
Read input data
Input files:
'feff.inp'
Output files:
'info.bin', 'geom.dat', 'potph.dat', and 'fms.dat'
Other output:
'pathNN.dat' (only if SS card is used)
Description:
Reads the 'feff.inp' file, makes appropriate operations on the data, and writes resulting information into 'info.bin' and other files. The file 'info.bin' contains the data needed for all modules.

Note that 'geom.dat' is written when 'feff.inp' is read. If you are using a hand-made 'geom.dat' (possibly to take advantage of some symmetry), use the NOGEOM card to prevent your 'geom.dat' from being overwritten and save a copy.

Module 1
-------- POT
Purpose of Module:
Calculate embedded atomic potentials for the photoelectron
Input files:
'info.bin', 'potph.dat'
Output files:
'pot.bin'
Other output:
diagnostic files (see Table 2.1 on page gif)
Description:
Reads 'info.bin' and 'potph.bin', both created by RDINP, and calculates potentials for the photoelectron which are written into 'pot.bin'. Optionally, POT will write other diagnostic files with information about the potentials.
Module 2
-------- XSPH
Purpose of Module:
Calculate cross-section and phase shifts
Input files:
'info.bin', 'potph.dat', and 'pot.bin'
Output files:
'phase.bin', 'xsect.bin', and 'rkk.bin'
Other output:
diagnostic files (see Table 2.1 on page gif), 'axafs.dat', and 'rholNN.dat' (tex2html_wrap_inline3197DOS)
Description:
Reads 'info.bin', 'potph.dat', and 'pot.bin'. The file 'potph.dat' is deleted by FEFF after use. XSPH writes the binary file 'phase.bin', which contains the scattering phase shifts and other information needed by PATHS and GENFMT. Also, XSPH prints binary file 'rkk.bin', which contains dipole matrix elements, normalized to cross-section data in 'xsect.bin'. The last file is written only if XANES card is used. Optionally, XSPH will write other diagnostic files with information about the phase shift calculations.
Module 3
-------- FMS
Purpose of Module:
Calculate full multiple scattering for XANES and tex2html_wrap_inline3197DOS
Input files:
'info.bin', 'fms.dat', 'phase.bin', 'rkk.bin', and 'geom.dat'
Output files:
'gtr00.bin'
Other output:
Description:
Reads the 'info.bin', 'geom.dat', 'phase.bin' and 'fms.dat' files. Writes output into 'gtr00.bin' for the FF2CHI module, which contains the tex2html_wrap_inline3343 from FMS.
Module 4
-------- PATHS
Purpose of Module:
Path enumeration
Input files:
'info.bin', 'phase.bin', and 'geom.dat'
Output files:
'path00.bin'
Other output:
'crit.dat'
Description:
Reads 'geom.dat', which is created by FEFF from the information in 'feff.inp', and 'phase.bin'. PATHS writes 'path00.dat' for use by GENFMT and as a complete description of each path for use of the user. PATHS will optionally write other diagnostic files. The file 'crit.dat' is particularly useful when studying large numbers of paths. When studying large numbers of paths, this module will optionally write only 'crit.dat' and save 'geom.dat', not writing 'path00.dat'.
Module 5
-------- GENFMT
Purpose of Module:
Calculate scattering amplitudes and other XAFS parameters
Input files:
'info.bin', 'phase.bin', 'rkk.bin', and 'path00.dat'
Output files:
'feff.bin', and 'list.dat'
Other output:
Description:
GENFMT reads 'phase.bin', 'rkk.bin' and 'path00.dat', and writes a file 'feff.bin' which contains all the EXAFS information for the paths, and 'list.dat' which tells you some basic information about them. These files are the main output of FEFF. To read 'feff.bin' into your own program, use the subroutine feffdt as an example.
Module 6
-------- FF2CHI
Purpose of Module:
Calculate XAFS spectrum
Input files:
'info.bin', 'list.dat', 'feff.bin', 'gtr00.bin', and 'xsect.bin'
Output files:
'chi.dat' and 'xmu.dat'
Other output:
'chipNNNN.dat' and 'feffNNNN.dat'
Description:
FF2CHI reads 'list.dat', 'gtr00.bin' and 'feff.bin', and writes 'chi.dat' with the total XAFS from the paths specified in 'list.dat'. Additional instructions are passed to FF2CHI from 'feff.inp', so you can change S02, Debye temperature and some other parameters without re-doing the whole calculation. The file 'list.dat' can be edited by hand to change the paths being considered, and individual 'chipNNNN.dat' files with tex2html_wrap_inline3343 from each path are optionally written. If the XANES card is specified and 'xsect.bin' exists, FF2CHI will write the XANES data in 'xmu.dat'. Various filtering options and corrections are possible at this point -- see input cards above.

There is an internal limit on the number of paths (set to 1200) that will be read from 'feff.bin'. This limit was chosen to handle any reasonable problem without using an excessive amount of memory. If you must use more paths, change the parameter npx in the FEFF source in subroutine ff2chi to whatever you need. It will need more memory. We have not had a case where the filter criteria were not able to solve the problem with fewer than 1200 paths.


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