-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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Luc Fruchter <luc.fruch...@u-psud.fr> Sent: Thursday, April 23, 2020 7:31 PM To: wien@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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