On Thursday 30 June 2005 19:23, rvv052@mail.usask.ca wrote:
The problem that I have is that with 141 crystallographic sites for a DNA molecule and a space group p 4 2 2, I end up with 611 atoms after running ATOMS. This gives me the error: Feff 6L.02 Fatal Error: Too many atoms in ATOMS list. Maximum is 500. I tries decreasing the number of crystalographic sites by removing hydrogen atoms, but then I got another error: Feff 6L.02 No atoms or overlap cards for unique pot 1 Cannot calculate potentials, etc. Fatal Error: at RDINP. I tried increasing the Rmax as indicated, but this only served to increase the number of atomes, leading me to the error given above. I was hoping that someone could help me with this problem.
The easiest solution is to run atoms and have it generate the list of 611 atoms. At some point prior to the 500th atoms, insert a line that says END and nothing else. That will tell Feff to stop reading at that line and thus should avoid the "Too many atoms in ATOMS list" problem. Removing the hydrogens is not a great solution, as explained here: http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2005-April/001724.html although the source of your error is probably that you removed the hydrogens from the Atoms list, but did not remove hydrogen from the potentials list. B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@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/