[Wien] Fwd: bug in relativistic decomposition in QTL?

[Peter Blaha]

Hi,

Thank you very much for this bug report. I can confirm the problem.

It was a nasty bug, occurring only if you have

. non-spinpolarized spin-orbit calculations   AND
. more than one atom/cell (the first atom is always ok).

The calculated partial charges (case.qtl) are all wrong except for the 
first atom (not only the relativistic decomposition into 5/2 and 7/2, 
..., but also the regular partial charges using "x qtl".

In addition there was a factor of two in the normalization, so that the 
total DOS could be less than the partial one.

I include a few subroutines for SRC_qtl which should fix the problem. 
Please verify.

Regards
Peter Blaha

On 06/19/2017 11:06 AM, Jindrich Kolorenc wrote:
> Dear Wien2k developers,
>
> I am trying to decompose the U 5f density of states in UGa2 to j=5/2 and
> j=7/2 components and it appears that I am hitting a bug in the QTL
> program. In the non-magnetic + SO calculation, the 5f DOS has two peaks,
> the lower should be mostly j=5/2, the upper j=7/2. An earlier
> calculation can be found in Fig.3 of Divis et al.,
> https://doi.org/10.1103/PhysRevB.53.9658
>
> The figure
>
>      http://www.fzu.cz/~kolorenc/wien2k_UGa2_bug/UGa2_f52_f72.png
>
> shows what I get with Wien2k, version 16.1 (and 14.2 gives the same).
> One can see that
>
> 1) it differs from the results of Divis at al.
> 2) the result depends on the direction of magnetization specified in
> case.inso (001 or 100), which I believe it really should not when there
> is no magnetization at all
> 3) the result for the direction 100 is clearly incorrect (the lower peak
> certainly is not dominantly 7/2)
> 4) QTL gives long tail of the 5f DOS up to high energies whereas the 5f
> DOS calculated after "lapw2 -so -qtl" does not have this tail.
>
> Given the above, I think the problem is somewhere in interpreting the
> lattice symmetry in QTL (here P6/mmm, group 191). My case.struct is
> attached, the other input files were essentially straight from init_lapw
> and initso_lapw. I use symmetrization in QTL just to be on the safe
> side. I have also tried to run the calculations with the "ferromagnetic"
> case.struct generated by initso_lapw (it reduces the number of symmetry
> operations in the 100 case) but there seems to be no difference.
>
> Any help leading toward a fix (or a workaround) would be really
> appreciated.
>
> Best regards,
> Jindrich Kolorenc
>
>
>
>
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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