[Wien] ELNES output zero

[Peter Blaha]

Well, with this info we can only have a vague guess.

Check the case.qtl file if it is empty or corrupted (****).

Check if there are any non-empty error file (use    lse, if you used 
userconfig).

Otherwise check the terminal output for any error message. It is 
essential to read those messages.

Last guess: Your case.inennes file is wrong ...


Am 15.02.2023 um 22:59 schrieb Tim Williams via Wien:
> 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
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> e: timothy.williams at monash.edu
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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