[Wien] QTL-B errer message

[Peter Blaha]

Use   run_lapw -in1orig -ec 0.00001  (one zero less than you had)

The -in1new option is only for experts.

>       When I calculate the ZnSe bulk, I meet this error message.
> ... ...
> ec cc and fc_conv 0 1 1
> in cycle 10    ETEST: .0000100000000000   CTEST: .0000767
> FORTRAN STOP  LAPW0 END
> FORTRAN STOP  LAPW1 END
> FORTRAN STOP L2main - QTL-B Error
> 
> My command is:
> run_lapw -ec 0.000001 -in1new 10
> 
> I dont know why I will meet this error message when I reset the case.in1c file.
> I search all the file I only find these two QTL-B message:
> znse.output2:   QTL-B VALUE .EQ.    1.91239   in Band of energy    0.00000
> znse.scf2:   QTL-B VALUE .EQ.    1.91239   in Band of energy    0.00000 
> It seems there no ghost band, then I dont know why I meet this error message.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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