[Wien] SP+SO calculation

[Peter Blaha]

> SP+SO calculation (some strange results shown in case.output2up file for the
> first cycle of SP+SO calculation after the convergent SP calculation).
> number of occupied bands:         103
>    highest energy:  0.873929976078531
>   Bandranges (emin - emax):
> band           1  -9.98505085982580       -5.64126602440761
> band           2  -8.59789957521298       -5.64059028470795
>
> band          49  -2.92032502323060       -5.96874600200437D-002
> band          50  -2.91947964393872       -5.59045829250948D-002
> band          51  -9.73140285226681D-002  0.362743687682807
> band          52  -9.28189398976315D-002  0.380337011265983

This tells me, that already in the first iteration the eigenvalues are
completely wrong. You should not have a "band" from -9 to -5 Ry. This is
an almost dispersionless 3s state.
Most likely you find in the scf file even other problems
like "eigenvalues below XX Ryd", QTL-B's,....

Possible cuases I can only guess:

Has the symmetry been changed by symmetso ?
If yes, maybe it did not transfer the CLM's properly.

Run symmetso, but the try to restart with   x dstart -c (and -up/dn)
Are the bands then ok ?

If not, check with nn for proper distances,....

I'll be gone on vacations soon, so I cannot give any further help.
Contact me, if your problem still persists in 3 weeks.

                                      P.Blaha
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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/
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