[Wien] SP+SO calculation

[Peter Blaha]

> 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

A QTL-B of 1.4 % is usually not a problem. However:

In the SP+SO calculations you should get basically the same results as in
SP alone, since SO should be a small effect here.
Did you put a correct inso file ? One MUST edit and modify the default
template!!!

What is the direction of your magnetization ? (0 0 1) should be fine,
other directions would change symmetry,.....

Did you run initso and symmetso ?



                                      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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