[Wien] L2main - QTL-B Error

[Gavin Abo]

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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