Greetings, I am using Wien2k to calculate ELNES (EELS) spectra. I have just upgraded to 23.1 including the patch for qtlpara_lapw (WIEN2k_23.1.tar from 13.2.23).
As a sanity check I ran a 3x3x2 anatsase (TiO2) supercell in parallel (3 cores) with and without a core hole. Both calculations ran without errors (SCF converged in about the same number of cycles) and the non core hole job gave an ELNES spectrum identical to normal (one unit cell) anatase. The core hole job ran without errors but gave a blank ELNES (all zeros). I presume I’ve done “something” incorrectly but unsure where. The core hole is on Ti; I have edited case.inc and .inm appropriately. Should I be looking at the calculation before telnes3 (initialisation, SCF) or from the telnes point onwards (where I have essentially just used default W2Web inputs except for selecting the Ti, Edge L2,3 200kV and edge onset 450eV. Apart from the addition of the core hole I don’t *think* I’ve done anything differently in the two runs. There are some differences in the files lists in the two cases, what should I be looking for here? Missing files, contents…? Advice appreciated. Thank you! --- 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: [email protected] 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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