On Wednesday 07 February 2007 05:36, Barton, David (DG) wrote:
The problem appears to be caused by a error in parsing the Titles portion of this one particular ATOMS.INP file. If you delete the entire reference #2 in the titles area WEBAtoms runs fine. (refer2: Cava, et al, Physica C 165, p.419, (1990)).
Error can be reproduced by: 1) Choose YBa2Cu3O7.inp : yttrium barium copper oxide ( 123 , ybco) entry in http://cars9.uchicago.edu/cgi-bin/atoms/Atoms-Search.cgi and run WebAtoms 2) Choose K-edge 3) Run ATOMS (You will see the ERROR ACCESS Denied)
The work around: 1) Choose YBa2Cu3O7.inp : yttrium barium copper oxide ( 123 , ybco) entry in http://cars9.uchicago.edu/cgi-bin/atoms/Atoms-Search.cgi and run WebAtoms 2) Choose K-edge 3) Delete (refer2: Cava, et al, Physica C 165, p.419, (1990)) in the header. 4) Run ATOMS (and it now works fine).
Dave, That is an AMAZING piece of detective work. I am floored that you figured out something so weird and specific. Great job! I will try to find some time this week to figure out the underlying cause of the problem and update webatoms. B -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/