On Monday 04 July 2005 18:57, rvv052@mail.usask.ca wrote:
I was able to fix the problem with too many atoms, but then I get another error. It says: No atoms or overlap cards for unique pot 1 Cannot calculate potentials, etc. I know that this problem occurs because potentials 0, 2, 3, 4, 5, and 7 exist in the ipot coloumn, but I do not have a 1 potential (or a 6 potential as I found out by assigning a 1 potential to one of the other atoms). I never encountered this problem with ifeffit during my other calculations, so I am wondering what it means and what I can do about it.
Remko Feff is not so clever about how it handles the ipots. There are hard rules that you have to follow. 1. Every ipot defined in the potentials list has to be present in the atoms list. 2. The central atom must be ipot 0 3. There can only be 7 ipots other than the central atom, for a total of 8 unique potentials. (i.e. the largest ipot is 7) 4. You cannot skip any ipots. If you only have three kinds of atoms (other than the absorber, they must be 1, 2, and 3). It would seem the solution to your problem is to observe #4. Reading the documentation is sometimes useful. Most of the rules are explained at http://feff.phys.washington.edu/feff/Docs/feff/feff6-4.html#pot B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu Environmental Research Division, Bldg 203, Room E165 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/