[Ifeffit] odd feff6 behavior

Bruce Ravel bravel at anl.gov
Fri Jun 10 14:43:03 CDT 2005


Here's a feff6 curiosity.  Take this atoms.inp file:

  title = TiN
  space = 225
  a =       4.24173       b =       4.24173       c =       4.24173
  core =  Ti      edge =  K       rmax =    7.0
  ! elem   x          y          z     
    Ti    0.00000    0.00000    0.00000
    N     0.50000    0.50000    0.50000

Run atoms, then run feff6l (the one that comes with Ifeffit, it's the only
version I've tried this with).  Feff ends with this error message:
    Eliminating path degeneracies...
       Plane wave chi amplitude filter   2.50%
      np, np1x=    12001   12000
    Fatal Error: at PATHSD: np > np1x

This message comes from pathsd.f, but I don't understand either the message or
the part of the code it comes from.  Does anyone else have a hint as to the

One more datum.  If you reduce rmax to 6.7 in the atoms.inp file, the problme
persists.  If you make rmax 6.6, feff6l is happy.


 Bruce Ravel  ----------------------------------- bravel at anl.gov  -or-
						  ravel at phys.washington.edu
 Environmental Research Division, Building 203, Room E-165
 Argonne National Laboratory                        phone: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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