[Wien] Ghostbands in Spin-orbit

[Torsten Andersen]

Very nice list of what you tried... it is not an easy calculation...

Did you let it converge (the freshly initialized case with spin-orbit)?

Are your Fe RMTs large enough (basically they should be nearly touching 
the other RMTs for good spin-orbit, since spin-orbit is inside RMT 
only)? Check for charge leakage...

Finally, if you have the possibility to compare with other calculations 
and experiments (DOS), you can see if you have bands that could be 
ghostbands. Be aware that the QTL-B VALUE message is just a warning, not 
necessarily an error.

Best regards,
Torsten Andersen.


Moisés Iglesias wrote:
> 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
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/