Dear IFEFFIT Mailing List,

I am running FEFF calculations using FEFF9.  I am running these calculations on my department’s cluster in parallel using a Linux machine

Currently, I have run XANES calculations of CdTe and ZnTe at the K-edges of Zn, Cd and Te.  I am calculating the XANES of various cluster sizes.  I start with a cluster with a single coordination shell and build up to 7 coordination shells, running a XANES calculation with each cluster size. I have run these calculations for the K-edges of Cd, Te, and Zn.  Unexpectedly,  I receive an error for the Te K-Edge XANES calculation of ZnTe and CdTe for the cluster size of 2 coordination shells.  The FEFF calculations run fine for a cluster with a single coordination shell and for clusters with 3 to 7 coordination shells.

This is my first experience running FEFF.  I have read through the FEFF manual, but I am having trouble interpreting the error message.  I have the FEFF input file for Te K-Edge of a CdTe cluster with 2 coordination shells, and the resulting error message attached as a text files.

Has anyone else experienced this before? If someone can point me to a section in the manual or another resource to help me understand the error, I would very much appreciate it.

Thank you,

Cecilia Gentle

PhD Candidate

University of Illinois