One correction: there is no -band option for lapwso (no klist file is read by lapwso): x lapw1 -up -band x lapw1 -dn -band x lapwso -up -orb x spaghetti -up -so
I overlooked the problem of missing case.in1c. Maybe it is due because you did not accept the new struct file? If this does not help, you can send the case.struct file such that we can try. From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Zhu, Jianxin <jx...@lanl.gov> Sent: Thursday, April 23, 2020 4:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [EXTERNAL] case.in1c missing for a centrosymmetric case doing U+SO 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 ? _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
