Feff84 GeH4 log.dat

From FEFF

This is an example of the information printed out on the screen during a FEFF84 run on GeH4.

Feff 8.40
NOHOLE:
Expert option, please read documentation carefully and check your results.
RPHASES:
Expert option, please read documentation carefully and check your results.
Real phase shifts only will be used.  FEFF results will be unreliable.
 XANES:
GeH_4  r=1.00 /AA
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  1.71506E+00  1.35613E+00  1.15000E+00
   1  1.09134E+00  8.62944E-01  1.15000E+00
             Core-valence separation
mu_old=    -0.215
             SCF ITERATION NUMBER  1  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
    point #   1  energy = -40.000
       Doing FMS for a cluster of   5 atoms around iph =  0
   0   FMS matrix (LUD) at point   1, number of state kets =  45
    point #  20  energy = -28.802
    point #  40  energy =  -9.564
    point #  60  energy =  -7.473
    point #  80  energy =  -6.280
 Electronic configuration
  iph    il      N_el
    0     0    1.723
    0     1    1.824
    0     2   10.259
    0     3    0.000
    1     0    0.978
    1     1    0.071
    1     2    0.000
    1     3    0.000
mu_new=    -6.126
Charge transfer:  iph  charge(iph)
      0    0.039
      1   -0.010
negative dens  10  1
negative dens  20  1
negative dens  30  1
negative dens  40  1
             SCF ITERATION NUMBER  2  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
    point #   1  energy = -40.000
       Doing FMS for a cluster of   5 atoms around iph =  0
   0   FMS matrix (LUD) at point   1, number of state kets =  45
    point #  20  energy = -28.709
    point #  40  energy =  -8.179
    point #  60  energy =  -6.151
 Electronic configuration
  iph    il      N_el
    0     0    1.734
    0     1    1.853
    0     2   10.255
    0     3    0.000
    1     0    0.968
    1     1    0.071
    1     2    0.000
    1     3    0.000
mu_new=    -6.195
Charge transfer:  iph  charge(iph)
      0    0.151
      1   -0.038
negative dens  10  1
negative dens  20  1
negative dens  30  1
negative dens  40  1
negative dens  50  1
negative dens  60  1
             SCF ITERATION NUMBER  3  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
    point #   1  energy = -40.000
       Doing FMS for a cluster of   5 atoms around iph =  0
   0   FMS matrix (LUD) at point   1, number of state kets =  45
    point #  20  energy = -28.732
    point #  40  energy =  -8.244
    point #  60  energy =  -6.207
    point #  80  energy =  -6.567
 Electronic configuration
  iph    il      N_el
    0     0    1.758
    0     1    1.927
    0     2   10.244
    0     3    0.000
    1     0    0.947
    1     1    0.071
    1     2    0.000
    1     3    0.000
mu_new=    -6.409
Charge transfer:  iph  charge(iph)
      0    0.136
      1   -0.034 
negative dens  10  1
negative dens  20  1
negative dens  30  1
negative dens  40  1
negative dens  50  1
negative dens  60  1
             SCF ITERATION NUMBER  4  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
    point #   1  energy = -40.000
       Doing FMS for a cluster of   5 atoms around iph =  0
   0   FMS matrix (LUD) at point   1, number of state kets =  45
    point #  20  energy = -28.803
    point #  40  energy =  -8.445
    point #  60  energy =  -6.384
 Electronic configuration
  iph    il      N_el
    0     0    1.752
    0     1    1.905
    0     2   10.247
    0     3    0.000
    1     0    0.953
    1     1    0.071
    1     2    0.000
    1     3    0.000
mu_new=    -6.378
Charge transfer:  iph  charge(iph)
      0    0.121
      1   -0.030
negative dens  10  1
negative dens  20  1
negative dens  30  1
negative dens  40  1
negative dens  50  1
negative dens  60  1
             SCF ITERATION NUMBER  5  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
    point #   1  energy = -40.000
       Doing FMS for a cluster of   5 atoms around iph =  0
   0   FMS matrix (LUD) at point   1, number of state kets =  45
    point #  20  energy = -28.793
    point #  40  energy =  -8.416
    point #  60  energy =  -6.353
 Electronic configuration
  iph    il      N_el
    0     0    1.746
    0     1    1.882
    0     2   10.250
    0     3    0.000
    1     0    0.960
    1     1    0.071
    1     2    0.000
    1     3    0.000
mu_new=    -6.343
Charge transfer:  iph  charge(iph)
      0    0.121
      1   -0.030
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
Number of energy points = 401
Doing FMS for a cluster of   5 atoms around iph =  0
Please, wait (updates every 20 points) ...
   0   FMS matrix (LUD) at point  20, number of state kets =  52
   0   FMS matrix (LUD) at point  40, number of state kets =  52
   0   FMS matrix (LUD) at point  60, number of state kets =  52
   0   FMS matrix (LUD) at point  80, number of state kets =  52
   0   FMS matrix (LUD) at point 100, number of state kets =  52
   0   FMS matrix (LUD) at point 120, number of state kets =  52
   0   FMS matrix (LUD) at point 140, number of state kets =  52
   0   FMS matrix (LUD) at point 160, number of state kets =  52
   0   FMS matrix (LUD) at point 180, number of state kets =  52
   0   FMS matrix (LUD) at point 200, number of state kets =  52
   0   FMS matrix (LUD) at point 220, number of state kets =  52
   0   FMS matrix (LUD) at point 240, number of state kets =  52
   0   FMS matrix (LUD) at point 260, number of state kets =  52
   0   FMS matrix (LUD) at point 280, number of state kets =  52
   0   FMS matrix (LUD) at point 300, number of state kets =  52
   0   FMS matrix (LUD) at point 320, number of state kets =  52
   0   FMS matrix (LUD) at point 340, number of state kets =  52
   0   FMS matrix (LUD) at point 360, number of state kets =  52
   0   FMS matrix (LUD) at point 380, number of state kets =  52
   0   FMS matrix (LUD) at point 400, number of state kets =  52
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...
Number of energy points =  90
Doing FMS for a cluster of   5 atoms around iph =  0
Please, wait (updates every 20 points) ...
   0   FMS matrix (LUD) at point  20, number of state kets =  52
   0   FMS matrix (LUD) at point  40, number of state kets =  52
   0   FMS matrix (LUD) at point  60, number of state kets =  52
   0   FMS matrix (LUD) at point  80, number of state kets =  52
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   1.00000E+00  0.00000E+00
   Rmax  1.0000  keep and heap limits   0.0000000   0.0000000
   Preparing neighbor table
  Internal path finder limit exceeded -- path list may be incomplete.
   Paths found        0   (maxheap, maxscatt       1   0)
Eliminating path degeneracies...
   Plane wave chi amplitude filter   2.50%
   Unique paths      0,  total paths       0
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
   0 paths kept,    0 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.
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