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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
