Feff84 Cu log.dat

From FEFF

This is an example of the information printed out on the screen during a FEFF84 run for Cu.

Feff 8.40
copper
Calculating potentials ...
   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
iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph)
   0  1.50209E+00  1.44879E+00  1.09389E+00
   1  1.39297E+00  1.35556E+00  1.06882E+00
mu_old=    -3.777
Done with module 1: potentials.
Calculating LDOS ...
             LDOS calculation for specified grid
Calculating energy and space dependent l-DOS.
It takes time ...
    potential type  0
    potential type  1
Calculating chi and rho...    0
Calculating chi and rho...    1
Done with LDOS.
Calculating cross-section and phases...
   absorption cross section
   phase shifts for unique potential    0
   phase shifts for unique potential    1
Done with module 2: cross-section and phases...
Done with module 3: FMS.
Preparing plane wave scattering amplitudes...
Searching for paths...
  WARNING:  rmax > distance to most distant atom.
            Some paths may be missing.
            rmax, ratx   5.50000E+00  0.00000E+00
   Rmax  5.5000  keep and heap limits   0.0000000   0.0000000
   Preparing neighbor table
   nfound  heapsize  maxheap  maxscatt   reff
     1000       15      186      4      5.2920
   Paths found     1038   (maxheap, maxscatt     186   4)
Eliminating path degeneracies...
   Plane wave chi amplitude filter   2.50%
   Unique paths     16,  total paths     510
Done with module 4: pathfinder.
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    12.000     2   2.5527
     2    22.999     6.000     2   3.6100
     3    12.339    48.000     3   3.8290
     4     9.422    48.000     3   4.3577
     5    55.831    24.000     2   4.4213
     6    11.775    48.000     3   4.7633
     7    25.468    96.000     3   4.7633
     8    19.171    12.000     2   5.1053
     9     9.626    12.000     3   5.1053
    10    44.572    24.000     3   5.1053
    11     9.700    12.000     4   5.1053
    12     4.461    12.000     4   5.1053
    13     2.049    48.000     4   5.1053 neglected
    14    32.366    12.000     4   5.1053
    15     2.766    48.000     4   5.1053
    16     4.635    48.000     3   5.2920
  15 paths kept,   16 examined.
Done with module 5: F_eff.
Calculating chi...
   Use all paths with cw amplitude ratio   4.00%
   S02  1.000  Global sig2  0.00000
Done with module 6: DW + final sum over paths.