Bruce: On Thu, 29 Jul 2004, Bruce Ravel wrote:
P.P.S. In private email, you mentioned that you would rebuild your debs with the modified feff.atp file. That's your prerogative, but the file isn't broken. In my opinion, the best move would be to edit your atoms.inp file, remove the occupancy column, and carry on. The second best move would be to edit the atoms.atp file to not write out the occupancies since they are not used for anything in Artemis. Editing the feff.atp file is, I think, a distant third best option.
Now that you have explained the source of the problem. I will definitely NOT change the package. It is clearly a problem with an old file that I wrote out with tkAtoms. Writing out the file within the artemis framework is far better anyway, I just had not completely familiarized myself with the new atoms interface. As for dropping support of tkAtoms, there are reasons that I continue to use it when I just want to generate an xyz file outside of artemis. Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 Carlo.Segre@iit.edu http://www.iit.edu/~segre