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

[Tran, Fabien]

-orb means that lapw1 (when SO is not activated) or lapwso (when SO is activated) has to read the U-potential? in case.vorbup/dn and add it to the Hamiltonian.

-so (after run_lapw) means that lapwso has to be called in the workflow. There is no option -so for lapw1. This is run_lapw which calls lapw0, lapw1, lapw2, lapwso, etc.


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Luc Fruchter <luc.fruchter at u-psud.fr>
Sent: Thursday, April 23, 2020 7:31 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

Thanks for your very kind help: the whole process runs with no error error now.
(I am still puzzled what the -orb and -so options in lapw1 are for: in my mind, this should have called the lapwso -orb extra process that you pointed).

I summarize correct steps for future readers:

initialize spin-polarized case
init_orb_lapw -orb (remove extra equivalent atoms in files)
init_so_lapw (polarized: yes / use new struct. either yes and no)
copy case.indm to case.indmc
runsp_lapw -org -so (-p)
create case.klist_band
lapw1 -up -band (-p)
lapw1 -dn -band (-p)
lapso -up -orb (-p)
insert Ef in case.inso
spaghetti -up -so

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