On Tuesday 26 August 2008 01:44:03 you wrote:

Hi Bruce,

I have atoms running well, but whenever I input a simple diamond structure .cif file (like the attached silicon.cif file), I get the wrong structure. I've tried everything that I could think of, but it doesn't work. I'm not sure if it is something I'm doing wrong, or something intrinsic in the .cif file. I'm currently running the command line program with the command "atoms.exe -u -o "silicon.inf" "Silicon.cif"", with the files being appropriately loaded. If you get the chance could you tell me if it is an easy problem that I can quickly fix (and the solution), or if it is something more in depth: I'd appreciate it.

Zak

I am forwarding this question to the Ifeffit mailing list. This is the sort of question for which that forum was created. Please make use of it. http://cars9.uchicago.edu/iffwiki/BruceRavel/FormLetters/HelpRequest As the warning message says, "F d -3 m" is one of those space groups in the International Tables that offers two choices for the position of the origin. There is no way to correct that from the command line, so your two options are: 1. Use Artemis to generate your unit cell file and apply the shift vector given in the warning message or 2. Edit the cif file to put the Si atom at (1/8,1/8,1/8) B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/