You are absolutely correct. This is related to a change I made between 0.9.20 and 0.9.21. It's basically an off-by-one counting problem. When you ask for the geometry of a path, it shows you the geometry of the path below it.
Easily fixed. I'll push a fix to github in a few minutes and the fix will be included the next time I build a Windows installer.
Thanks for the bug report! Keep 'em coming.
Cheers,
B
--
Bruce Ravel ------------------------------------ bravel@bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Building 535A
Upton NY, 11973
From: ifeffit-bounces@millenia.cars.aps.anl.gov [ifeffit-bounces@millenia.cars.aps.anl.gov] on behalf of Clark, Adam [adam.clark.14@ucl.ac.uk] Sent: Wednesday, April 01, 2015 9:03 AM To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] Possible Error on 0.9.21
Hi
I have recently encountered an error in displaying the path geometry in the latest version of artemis, 0.9.21. When running feff and then selecting a path and viewing the geometry of this path an incorrect path is shown. This does not occur when using the same
feff.inp file on the older 0.9.20 version. The problem is limited to the numbering and showing of the path geometry in the feff calculation window. Attached is the feff.inp, feff.txt files and a screenshot showing the produced feff.txt ‘show geometry for
this path window’ for a selected @ O.1 @ path (instead showing the @ Zn.1 @ path) and ‘atoms and feff’ window showing the discrepancy in path numbering between the feff.txt file and feff window.