[Wien] QTLB error in SOC+U calculation

Muhammad Sajjad sajjadpu at gmail.com
Wed Jan 13 21:51:33 CET 2016


Dear All
HOw to solve the issue of appearing QTLB erro in soc+U calculation? SImple
scf runs well but this appear in soc+U in cycle 2 as:

hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW1 END
LAPWSO END
 LAPW2 END
 LAPW2 END
LAPWDM END
 CORE  END
 CORE  END
 MIXER END
in cycle 2    ETEST: 7.1529263500000000   CTEST: 7.6432934
hup: Command not found.
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
LAPWSO END
L2main - QTL-B Error

>   stop error




The file  uplapw2.error says  "'l2main' - QTL-B.GT.15., Ghostbands, check
scf files"
-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160113/9f2d9274/attachment.html>


More information about the Wien mailing list