[Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

[Peter Blaha]

Sorry, my mistake. It is called case.inq  not case.inqtl.
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I don't know what kind of ELNES you do - normal or orientation sensitive 
(advanced) ?

In order to be able to help I need more info what you have done.

Did you do the TELNES3 task step by step in w2web ?

There is a   x qtl ... step,  you should see on the screen that it 
finished properly (without any error).

Next is the telnes3 step.  Does it say on the screen   TELNES3 done ?

Then view outputelnes. At the bottom it should say:  finished succesfully ..

And so on, step by step ...



Am 16.03.2023 um 00:00 schrieb Tim Williams via Wien:
> 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
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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