Dear Peter, Thank you for your prompt reply.
"I've seen this a few times" — Sorry, I complicated my story unnecessarily. Simply, it’s perhaps the same problem each time so if I can find out what’s happening in this case (or any) it will apply to all. A beginner so I am trying to see what works and why without much in the way of worked examples. For guidance I’m simply following the “Lithium ELNES with WIEN2K October 12, 2018” which has worked well in most cases, including similar supercells. So I am puzzled as to why I get no ELNES in this case. I don’t have a case.inqtl here. For reference none of my TELNES calculations (successful or otherwise) have generated a case.inqtl; I’ve also not found any reference to this file searching in the UG. Should I have this file? I do have a file case.inq_st, this has a line 16 number of atoms and looks the same as case.inqtl referenced in a previous thread you recently commented on. What is case.inqtl (or in my situation, case.inq_st), why is there a 25 atom limit, and how to set / restrict the number? STDOUT is blank after running TELNES3 but after the SCF the output was normal, as the DAYFILE. Nothing to suggest I would have blank TELNES result anyway. The structure is defined in P1 as I will add a core hole on a Ti atom. The structure is a supercell of anatase. If I don’t intervene the init_lapw will revert to high symmetry (16 Ti). Sorry again for the doubtless stupid questions… On the the hand having access to very high resolution experimental EELS data from these materials potentially makes the effort worthwhile. Best, Tim. --- Dr. Tim Williams Transmission Electron Microscope Manager Monash Centre for Electron Microscopy (MCEM) Monash University Room 103, 10 Innovation Walk, Clayton Campus Wellington Road Clayton VIC 3800 Australia T: +61 (0) 3 9902 0721 M: +61 (0) 401 853 850 e: timothy.willi...@monash.edu CRICOS Provider: Monash University 00008C/01857J We acknowledge and pay respects to the Elders and Traditional Owners of the land on which our four Australian campuses stand.
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