[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Fecher, Gerhard]

you did not follow completely the initso !
it should create the in1c, if you apply spin orbit interaction in the spin polarised calculation then you don't have inversion symmetry anymore., that's clearly described in the manual.

I suggest you should use strictly w2web and follow its scheme for initialisation of SO, and don't try to "invent" an own scheme by neglecting necessary steps.
For beginnners this is the savest way

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Luc Fruchter [luc.fruchter at u-psud.fr]
Gesendet: Donnerstag, 23. April 2020 16:24
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

>When SO is activated, this is lapwso (and not lapw1) which adds the U-potential
>to the Hamiltonian matrix (have a look at the file :log).

Thanks for rectifying (you probably mean 'adds SO'). I should have written for the actual scheme
"lapw1 -up -band -orb -so" which may be, from U.G. program flow in p.44, has lapw1 call lapwso by itself ?
Still, I do not understand this requirement for case.in1c file from lapw1 ?