[Wien] Ghostbands in Spin-orbit

[Moisés Iglesias]

Dear Wien users,
   I'm trying to make spin-orbit calculations in a samarium orthoferrite.  The
normal runsp (without spin-orbit) was ok but, when I have included spin-orbit
corrections a "QTL-B Error" appears in the second iteration in lapw2. The error
message in case.scf2up is

QTL-B VALUE .EQ.   41.88111   in Band of energy    0.00000
    Check for ghostbands or EIGENVALUES BELOW XX messages
    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!

I couldn't find any "**" in the case.help files or any "EIGENVALUES BELOW XX" in
case.scf. Some of the posibilities that
I've checked, without succeed,  were:
* Since the non-spin-orbit calculation was converged with the -in1new switch,
I've run with the -in1orig switch.
* I've checked the spin-orbit from the scratch, I mean, init_lapw and initso
from the case.struct file.
* I've changed the energies in the case.in1 file according to the first
iteration in case.scf.
* I've increased the valence energies in case.in1 file.
* I've increased the number of k points at the beginning (500 in the whole
cell).
* I've changed the mixing scheme to PRATT.
* I've increased the EMAX value, till 3.5. Should I increase it even more?.

Could you give me some hint about this calculation?. I'm sending the in1, struct
and inso files as an attachment.

Thanks in advance
Regards
M. Iglesias
-- 
Moises Iglesias (Ph.D. Student)     Electromagnetism-Applied Physics
34-981-563100 Ext: 14020      15706 Santiago de Compostela-A Corunha (Spain)
    ******famoises at usc.es---http://faelec15.usc.es/moises/index.shtml******

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