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Feff X7 7.00
As-O Single Scatering
Calculating potentials and phases...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
muffin tin radii and interstitial parameters
automatic overlapping
iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph)
0 1.45797E+00 1.08632E+00 1.23948E+00
1 1.22626E+00 9.13677E-01 1.23948E+00
absorption cross section
phase shifts for unique potential 0
phase shifts for unique potential 1
Preparing plane wave scattering amplitudes...
Searching for paths...
WARNING: rmax > distance to most distant atom.
Some paths may be missing.
rmax, ratx 4.00000E+00 2.00000E+00
Rmax 4.0000 keep and heap limits 0.0000000 0.0000000
Preparing neighbor table
Paths found 4 (maxheap, maxscatt 1 1)
Eliminating path degeneracies...
Plane wave chi amplitude filter 2.50%
Unique paths 1, total paths 4
Calculating EXAFS parameters...
Curved wave chi amplitude ratio 4.00%
Discard feff.dat for paths with cw ratio < 2.67%
path cw ratio deg nleg reff
1 100.000 4.000 2 2.0000
1 paths kept, 1 examined.
Calculating chi...
feffdt, feff.bin to feff.dat conversion Feff X7 7.00
feff.bin header
As-O Single Scatering Feff X7 7.00
Abs Z=33 Rmt= 1.346 Rnm= 1.458 K shell
Pot 1 Z= 8 Rmt= 1.132 Rnm= 1.226
Gam_ch=2.574E+00 H-L exch
Mu=-7.290E-01 kf=1.817E+00 Vint=-1.330E+01 Rs_int= 1.996
1 paths to process
path filename
1 feff0001.dat
Use all paths with cw amplitude ratio 4.00%
S02 1.000 Global sig2 0.00000
Feff done. Have a nice day.
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