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

[Gerhard Fecher]

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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