Comment 7 for bug 1811464

great! thanks!

 Z
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Dr. Zeila Zanolli

Ramon y Cajal fellow at the
Institut Català de Nanociència i Nanotecnologia (ICN2), Barcelona, Spain
Steering Committee, European Theoretical Spectroscopy Facility
http://www.etsf.eu/
Board Member, Young Academy of Europe http://yacadeuro.org/

Phone: +34 937373605
Email: <email address hidden>
Web: http://zeilazanolli.wordpress.com/home
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ResearcherID: http://www.researcherid.com/rid/F-9568-2010
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On Sun, Jan 13, 2019 at 5:20 PM Alberto Garcia <email address hidden> wrote:

> I have now backported the fix to 4.1, and propagated it to trunk-psml.
>
> In trunk and trunk-psml, the net effect of the bug was that "spin%SO"
> remained true, while
> neither spin%SO_offsite nor spin%SO_onsite were set. Hence no SO
> contributions were really computed, and the energy was the same as the
> "spin%none" case.
>
>
> ** Changed in: siesta/4.1
> Status: New => Fix Committed
>
> --
> You received this bug notification because you are subscribed to the bug
> report.
> https://bugs.launchpad.net/bugs/1811464
>
> Title:
> Faulty Output of "spin components" for deprecated SpinOrbit switch
>
> Status in Siesta:
> Fix Committed
> Status in Siesta 4.1 series:
> Fix Committed
>
> Bug description:
> VERSION: siesta-psml-R1--709-594
>
> When the switches
>
> SpinOrbit true
> Spin non-polarized
>
> are set together, the code prints
>
> redata: Spin configuration = spin-orbit+onsite
> redata: Number of spin components = 8
>
> , suggesting a non-collinear calculation with onsite SOC. However, the
> real nonpolarized calculation with
>
> # SpinOrbit false (not set)
> Spin non-polarized
>
> yields
>
> redata: Spin configuration = none
> redata: Number of spin components = 1
>
> and the SAME energy, which is not possible if the first was true.
> Additionally, a calculation with off-site SOC
>
> # SpinOrbit false (not set)
> Spin spin-orbit
>
> yields
>
> redata: Spin configuration = spin-orbit+offsite
> redata: Number of spin components = 8
>
>
> So the presence of the supposed-to-be deprecated SpinOrbit causes an
> output which does not match the actually performed calculation.
> Likely, the output routine still depends on SpinOrbit and needs to be
> updated.
>
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>