On Wednesday 01 September 2004 10:45 am, Barton, David (DG) wrote:
Thanks to Bruce for releasing the new versions. He has been extremely responsive to dealing with most of my bug reports and suggestions for change. The implementation of reading CIF files directly into Artemis and Atoms makes going from crystal structures in a database to simulated EXAFS patterns almost trivial. O.K. enough padding Bruce's ego...now for a question.
It's quite all right. You don't need to stop... ;-) I'm glad the CIF thing is making you happy.
Artemis 0.7.010, with FEFF6L on WinXP machine:
What is the best way to deal with a crystalline compound in Artemis/FEFF that has 9 unique elements?
<snip>
ipot Z element 0 79 Au 1 7 N 2 6 C 3 5 B 4 9 F 5 8 O 6 1 H 7 79 Au 8 15 P
My memory is that it is non-trivial to increase the number of unique potentials in Feff, but perhaps that's not the case. Perhaps it would be easy to recompile Feff to allow for more potantials. Removing the hydrogens is a good solution. Another thing that would probably work well would be to treat atoms whose Z numbers differ by one as the same. For instance, if there are only a few B atoms in your material, treat them all as carbon. In Feff6, which does not do the self-consistency loop, this should be a reasonable approximation. (It even may be in Feff8, for all I know.)
It would be helpful if the Atoms input page would allow the user to sort the atomic positions by element and then select a range of these atomic positions and delete them all.
I will be revamping the Atoms page in the development version of Artemis. The new format will make sorting easy. I'll put this suggestion on the list of things to do. Thanks for all your great feedback, Dave. You are making quite a positive impact on my software. B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/