[Wien] Ghostbands in Spin-orbit

[Peter Blaha]

Aparently you are still using an "older" WIEN2k version, where the Band energy
is not given correctly, not atom and l is specified.

Anyway, it should be possible using

grep '41.88' *help*       to find which atom and l and eigenvalue causes

the problem.

However, when the symmetry changes a lot between non-SO and SO setup, it might
be necessary to run    x dstart (-c); -up; -dn  (generate proper densities)
and continue with runsp -so

Regards

> 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******
> 
> 


                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------