[Wien] qtl printed output issue

[Peter Blaha]

I guess I know what happens:

In WIEN2k_23 when you execute   x qtl
we run first    x lapw2 -fermi -qtl (-so)  before actually the qtl 
program is executed, because we want to make sure that the qtl program 
uses consistent *scf2 and *weight files (for instance when you changed 
to a denser k-mesh).

However, you are using the qtl program for a bandstructure plot
(did you used before   x lapw1 -band !!??), and thus this
x lapw2 -so  -fermi   step must fail because the k-mesh is not 
consistent (it is missing the  -band switch, but   qtl does not support 
it so far).

In any case, I think you can neglect this error.

Regards
Peter Blaha



Am 03.02.2023 um 18:30 schrieb pluto via Wien:
> Dear All,
> 
> When running "x qtl" I am getting an error message printed in Wien 23.1 
> edition, see below. I tested this in couple of different test cases, 
> with and without FM and SOC, always the same error.
> 
> It seems this error message does not affect anything. The case.qtl file 
> is created, and I can use "spaghetti" and "plot bandstructure" to plot 
> the "fat bands" in w2web and everything looks fine.
> 
> Can I ignore the error?
> 
> bash-5.1$ x qtl -up -so
> FERMI - Error
> 0.015u 0.003s 0:00.01 100.0%    0+0k 0+552io 0pf+0w
>   QTL END
> 28.708u 0.507s 0:08.70 335.6%    0+0k 0+53792io 13pf+0w
> 
> Best,
> Lukasz
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-- 
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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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