[Wien] SP+SO calculation

[Shunli Shang]

Dear wien2k users,

I have a question on performing the SP+SO (spin-polarized + spinorbit)
calculation for Fe6C (space group, 162_P-31m, where Fe on 6k position and C
on 1a position): i.e. the QTL-B message and the energy to separate semicore
and valencestates in the *.scf file.

For only the SP calculation, it is fine, no QTL-B in the SCF file and the
energy to separate semicore and valencestates is about 0.25.

After the convergence of SP calculation, I performed the SP+SO calculations.
(1) For " runsp_lapw -so" calculation, I got the convergent results, but SCF
file includes the following messages:
QTL-B VALUE .EQ.    1.40621
Energy to separate semicore and valencestates:-999.00000

(2) For " runsp_lapw -so -in1new 2" calculation, it is difficult to
convergence. In the SCF file, the QTL-B message disappeared, but "Energy to
separate semicore and valencestates:-999.00000" was still there, and thus
there are no descriptions of semicore states in the new *.in1 file.

Could you please tell me if the appearance of QTL-B in SCF file and the very
large energy (-999) to separate semicore and valencestates are normal?  If
no, could you please show me how to perform the right calculation?

Best regards,
Shunli Shang