[Wien] L2main - QTL-B error for the bcc Fe wire

[Yang, Jinbo]

Dear Wien2k User

   I am trying to calculate a bcc Fe wire along c-axis with lattice
parameters a=b=4*2.86A, c=2.86A(The lattice constant is 2.86 A for bcc
Fe).  However, the "L2main error, QTL-B" problem occurs in the first
iteration. I have read all the digests and the FAQs about QTL-B which
given by Prof. P. Blaha et al., recently. I still can not solve the
problem, even though I have tried to adjust the energy parameters
according to the FAQ(I read the case.scf2 and case.helpXXX files. It was
found that s, p and d states show ghost bands and cause the problem. I
have changed the energy parameters in the case.in1c file). Could someone
help me to check the problem? We are very appreciated your help and
advice. Here I attach the case.struct and case.in1c files.


Thank you again.

Jinbo Yang, Ph.D.
Research Assistant Professor 
Graduate Center for Materials Research 
University of Missouri-Rolla
Rolla, MO 65409-1170
Phone:  (573)341-6165
Fax:    (573)341-2071
E-mail: jinbo at umr.edu 


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