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# -- diffkk version 1.3 --
# program inputs or default values used:
title = diffkk: no title lines specified
out = fe_xafs_diffkk.out % output file name
xmu = fe-xafs.xmu % file name for xmu data
isfeff = false % file is not a feff xmu.dat file
f2_to_f1 = true % transform f2-like data to f1
encol = 1 % column to read energy from
mucol = 2 % column to read mu(E) from
iz = 26 % atomic number of core atom
e0 = 7112.0000 % edge energy (used as reference)
egrid = 1.0000 % energy grid for calculation
ewidth = 0.0000 % for broadening CL data
elow = 500.0000 % how far below data range to calculate
ehigh = 1500.0000 % how far above data range to calculate
end % all remaining lines will be ignored on input
-- diffkk program summary --
f''(E) was set to be
f''(E) = f''_CL(E) for E > e0+ehigh and E < e0-elow.
within the range E = [e0-elow, e0+ehigh], f'' was set to
f''(E) = f''_CL(E) + a0 + a1 * mu(E') * ( E' / e0)
+ a2 * (E' - e0) + a3 * (E' - e0)**2
where mu(E) was read from fe-xafs.xmu,
f''_CL(E) was found for Fe, and E' = E + e0_shift.
the values of e0_shift, a0, a1, a2, and a3 were determined to be:
e0_shift = 9.98636
a0 = 9441.67
a1 = 0.937194
a2 = 0.331212E-01
a3 = -0.239275E-05
so as to best match f''_CL(E) between E = [e0-elow, e0+ehigh]
-- end diffkk log file --
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