[Wien] Spaghetti and Spin-Orbit Interaction, missing case.outputsoup

[Peter Blaha]

Thanks!
Yes it is true, upspaghetti.def (generated by x_lapw) is not correct and
it should have     case.outputso instead of case.outputsoup
x_lapw will be fixed with the next update.

Also in w2web all "tasks" will be enhanced for better support of spin-orbit.

Gerhard Fecher schrieb:
> Hi Peter, 
> I was just following the "band structure: spaghetti error" discussion.
> 
> I found that running x spaghetti -up -so
> results in an error about missing case.outputsoup in the spaghetti.def file.
> (Version is WIEN2k_07.2 (Release 20/2/2007))
> 
> However, running spaghetti without -so results in a bandstructure with missing so-interaction.
> Note: w2web does not suggest to use the -so switch for spaghetti !!
> 
> my dirty workaround was to copy case.outputso to case.outputsoup
> 
> then it works, at least in a fast look the dos and bandstructure seem to agree.
> 
> Maybe one should change the script producing the .def files.
> 
> For SO bands, probably one should mention somewhere to run
> x lapw1 -up -bands
> x lapw1 -dn -bands
> x lapwso -up (NOT -dn !!)
> x spaghetti -up -so 
> to prevent strange results.
> 
> Ciao and best from Mainz
> Gerhard
> 
> 
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                                       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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