Hi, As Fabien mentioned, for SOC+U, you should not run "lapw1 -up -band -orb -so" . Instead, you have a few steps lapw1 -up -band lapw1 -dn -band lapwso -up -orb -band
That is, you add the orb option to the lapwso step. For in1c file, if you can run through runsp_lapw -so -orb etc., you can check if the option -c is on for the lapw1 step. Of course, if the system has the inversion symmetry after you accept the struct file from init_so_lapw for spin polarized case, you can still check that file to see if that file shows the breaking of inversion symmetry. From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Luc Fruchter <luc.fruch...@u-psud.fr> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Date: Thursday, April 23, 2020 at 8:25 AM To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> Subject: [EXTERNAL] [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 ?
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