[Wien] Ghostbands in Spin-orbit

[Moisés Iglesias]

Unfortunately, the calculation crash in the second iteration with the "QTL-B
VALUE ERROR".
It is actually a error.

The RMT spheres for irons and oxigens are nearly touching: RMT(Fe)+RMT(O)=3.65,
NN-DIST=3.78. No charge leakage found in lstart.

Thank you for your answer.
M. Iglesias
-- 
Moises Iglesias (Ph.D. Student)     Electromagnetism-Applied Physics
34-981-563100 Ext: 14020      15706 Santiago de Compostela-A Corunha (Spain)
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Citando Torsten Andersen <thor at physik.uni-kl.de>:

> 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.
>
> --
> 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/
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