[Wien] L2main - QTL-B Error

[Fecher, Gerhard]

is your structure file correct ? RMT ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von 長谷泉 [i.hase at aist.go.jp]
Gesendet: Donnerstag, 30. Juni 2022 07:47
An: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] L2main - QTL-B Error

Dear Dr. Kamlesh,

> 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.

The space group of simple perovskite structure is #221(Pm-3m).  As Dr. Abo pointed,  wrong space group setting may induce QTL-B error. Uploading your case.struct here may help to solve your problem.

Best Regards,

Izumi Hase
AIST, Japan



国立研究開発法人　産業技術総合研究所

電子光基礎技術研究部門　超伝導エレクトロニクスグループ

主任研究員　　　長谷　泉

tel: 029-861-5147  fax: 029-861-5569

e-mail:   i.hase at aist.go.jp


________________________________
差出人: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> が Peeyush Kumar Kamlesh <peeyush.physik.rku at gmail.com> の代理で送信
送信日時: 2022年6月29日 14:46
宛先: wien-request at zeus.theochem.tuwien.ac.at <wien-request at zeus.theochem.tuwien.ac.at>; wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
件名: [Wien] L2main - QTL-B Error

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

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Kindly help!