[Wien] Ghost bands - Cubic HfO2

[Matthew Field]

Dear Dr. Blaha and Wien2k users, 

I am running WIEN2k version 09.1 on an Australian supercomputer cluster VPAC.

Ultimately I wish to use WIEN2k to calculate ELNES spectra for a variety of oxides using the TELNES package, but I am currently having problems with the scf cycle, which constantly returns QTL-B errors with ghost bands. I have tried solving the problem with the FAQ and with a few suggestions from the mailing list, but this hasn't worked.

Attached to this mail are the following files:
case.dayfile
case.in1
case.scf2
case.struct
lapw2.error

I am currently trying to get a cubic HfO2 supercell structure to work. The calculation stops after a single scf cycle, with an error in lapw2. The lapw2.error file reads:

 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

The message at the bottom of the case.scf2 file reads:

   QTL-B VALUE .EQ.   50.63333   in Band of energy   -7.99540   ATOM=    2   L=  1
    Check for ghostbands or EIGENVALUES BELOW XX messages
    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!


:WARN : QTL-B value eq.  50.63  in Band of energy  -7.99540   ATOM=    2   L=  1
:WARN : You should change the E-parameter in case.in1 or use -in1new switch

According to my structure, this would be the second Hafnium atom in the list.