[Wien] spin-orbit coupling and partial charges

[Peter Blaha]

Thanks for your report.

> - lapw -qtl considers the multiplicity when calculating the sum of the
> partial charges for a given atom (-> 'atomic DOS'). Thus (1 - sum of
> 'atomic DOS's') gives the correct interstitial-DOS (from the
> (nat+1)-rows in the case.qtl file) in cases without spin-orbit coupling.

This is mentioned in the UG.

> In contrast, the qtl program does not consider the multiplicity. The
> interstitial-DOS is not correct in any case. The total DOS is not
> affected thereby in non-spin-polarized systems, even with spin-orbit
> coupling. However in the case of both, spin-polarization and spin-orbit
> coupling the total DOS, which is then equal to the (nat+1)-values varies
> with the QSPLIT parameter (-2 vs. 0 e.g.).

Your observations are correct. I've added a corresponding note to the UG.

> - In a non-spin-polarized. spin-orbit case, being executed in parallel,
> lapw1 writes the files case.vectorso_1_dn_1, case.vectorso_2_dn_2.....
> If I calculate the partial charges with the qtl program, though only if
> QSPLIT is set to 0 or -1, the program stops with the message given in
> the attached file error_qtl. If I rename case.vectorso_1_dn_1 to
> case.vectorsodn_1 and so on, the qtl program works properly. By the way,
> in a spin-polarized case, lapw1 writes to case.vectorsodn_1,
> case.vectorsodn_2..... directly.

This is a real "bug". It is fixed in the attached lapwsopara_lapw script.

> - If I use the original case.struct file in a non-spin-polarized
> calculations, several messages 'WRONG SYMMETRY' appear in the
> case.outputso file, although there is no need for a symmetry lowering.
> With the case.struct file generated by symmetso, these messages
> disappear. The results however are not affected by these messages.

I've now changed tho message to:   WRONG SYMMETRY in spin-polarized case

-- 

                                       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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