[Ifeffit] FEFF9 calculations of Tellurium Clusters
Gentle, Cecilia M
gentle2 at illinois.edu
Thu Feb 14 11:35:36 CST 2019
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
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