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

Luc Fruchter luc.fruchter at u-psud.fr
Thu Apr 23 19:31:51 CEST 2020


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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