I calculated IrO2 as an example with WIEN2k 19.1 "run -so" and when I calculated the bands using the WIEN2k interface I do not see the comand "x lapwso -p" in the "bandstructure" section, so the bands look wierd. If I calculate the bands in the interface and after "x lapw2 -qtl -band -so" I run "x lapwso -p" then the bands look "normal" maybe I should run "x lapwso -p" before "lapw2".
My comment is that "x lapwso -p" should be includded in the "bandstructure" page of the interface. Pablo ________________________________ De: Wien <[email protected]> en nombre de Peter Blaha <[email protected]> Enviado: sábado, 5 de junio de 2021 05:06 a. m. Para: [email protected] <[email protected]> Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE successfully from wien2k 19.1. I have followed steps below to calculate the bandstructure with PBE+SOC (in a seperate directory): 1) Initialization has been done in batch mode (with init_lapw) 2) run_lapw -p 3) save_lapw case_nrel 4) init_so_lapw (Non polarised, RLO is not added) 5) run_lapw -p -so 6) generated the file case.klist_band (from xcrysden and the direction is ΓXSYΓZURTZ). 7) x lapw1 -band -p Obviously, after lapw1 a step with lapwso is necessary: x lapwso -p 8) x lapw2 -band -qtl -p -so 9) Fermi energy is set in case.insp (from case.scf2) 10) x spaghetti -p -so The steps from 2 to 10 are done from terminal and all steps are run without error but the bandstructure looks weird. I am unable to find whats going wrong. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: [email protected]<mailto:[email protected]> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at -------------------------------------------------------------------------
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