My notes on that error are below. Feel free to correct or improve above
them.
Kind Regards,
Gavin
WIEN2k user
QTL-B Error Notes
---------------------------------------------------------------------------------------------------------
Not always but a lot (99% ??) of the time QTL-B errors are due to a bad
struct file. One possibility is wrong space group structure setting.
WIEN2k tends to only accept the crystal setting that sgroup uses [1].
Another possibility could be the repeating decimal (e.g., 1/3) issue
[2]. Potentially another cause could be a RMT issue [3].
The WIEN2k FAQ has a page that has guidance on resolving the QTL-B error
at [4].
The FAQ page at [5] gives some advice if the QTL-B is happening after a
few iterations.
You might also find the QTL-B error being related to ghostbands errors.
If that is the case, troubleshooting of ghostbands are described in
section "12.1 Ghost bands" on page 254 of the WIEN2k 21.1 usersguide [6].
The meaning of QTL is given the mailing list post at [7].
Also, search the mailing list for other solutions that resolved QTL-B
related errors. For example, a proper case.inst seemed to resolve one
recently in the mailing list [8].
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08148.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18997.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16806.html
[4] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html
[5] http://susi.theochem.tuwien.ac.at/reg_user/faq/scf.html
[6] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[7]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html
[8]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21748.html
On 6/28/2022 11:46 PM, Peeyush Kumar Kamlesh wrote:
Dear Users,
Greetings!
I am using WIEN2k_19.1. I am running perovskite material of space
group 225(Fm-3m) with 10000 k-point and cutoff energy -7.0 Ry. I used
RMT reduction 5% but I am getting the following error during running
scf calculations.
__________________________________
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW2 - FERMI; weights written
LAPW2 END
LAPW2 END
LAPW2 END
LAPW2 END
SUMPARA END
CORE END
MIXER END
ec cc and fc_conv 0 0 1
in cycle 2 ETEST: 0 CTEST: 0
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW2 - FERMI; weights written
LAPW2 END
LAPW2 END
LAPW2 END
LAPW2 END
SUMPARA END
CORE END
MIXER END
ec cc and fc_conv 0 0 1
in cycle 3 ETEST: 0 CTEST: 0
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW2 - FERMI; weights written
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
cp: cannot stat '.in.tmp': No such file or directory
> stop error
______________
Kindly help!
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