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6. Chapter 6: Output files

6.1 phase.bin

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

6.2 paths.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 4.

6.3 crit.dat

Values of the quantities tested against the various criteria in the pathfinder.

6.4 geom.dat

Written by feff for use with the pathfinder, and deleted after use. It is an atom list created from the user-input list in feff.inp. For more information, see the NOGEOM card in section 4.

6.5 files.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 5.

6.6 chi.dat

Standard xafs data k, chi(k), |chi(k)| relative to threshold (k=0): The header also contains enough information to specify what model was used to create this file.

6.7 feffNNNN.dat

Effective scattering amplitude and phase shift data, with k referenced to threshold for shell nn: k, phi_c, |feff|, ph(feff), redfac, lambda, Re(p)

6.8 Diagnostic files from POTPH


misc.dat

Header file for quick reference.

phaseNN.dat

Complex phase shifts for each shell.

potNN.dat

Detailed atomic potentials and densities.

atomNN.dat

Diagnostic information on Desclaux free atom NN.


6.9 xsect.bin and xmu.dat files

Dipole matrix elements and absolute energies for XANES calculations. Note: the file xsect.bin does not contain the fermi-function cutoff at the edge, while xmu.dat does. The file xmu.dat contains both XANES and XAFS data mu, mu_0, and chi as functions of absolute energy E, relative energy E-e_f and wave number k.

6.10 Variables in output files and in calculation of XAFS


k

wave number (ang**-1); k=sqrt(e-e_f) where e is energy and e_fermi is the fermi level computed from electron gas theory at the avg interstitial charge density

chi(k)

s0ˆ2 * redfac sum_shells natsh (|feff|/kR**2) * * exp(-2R/lambda) sin(2kR + ph(feff) + phi_c)) exp(-2k**2*sigma**2)

phi_c

2*delta_l_c -l*pi (total central atom phase)

feff

effective curved-wave backscattering amplitude feff(k) in xafs formula for each shell

ph(feff)

phase of feff(k) for each shell

redfac

exp(-2 imag (delta_c) ), total central atom loss factor

R

distance to central atom for each shell

natsh

mean number atoms in each shell

sigma**2

mean square variation of R for each shell

lambda

mean free path (angstroms) =-1./imag (p)

kf

fermi momentum at avg interstitial charge density

p=p(r)

local momentum (p(r)**2=k**2+kf(r)**2+sigma-sigma_f)

sigma

self energy at energy e, sigma_f at energy e_f

mu

total absorption cross-section

mu_0

atomic background absorption



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