When you are doing the "-band" part, where is the lapwso? Look at how runsp -so is running, and please think about it carefully.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Sat, Jun 5, 2021, 03:13 Anupriya Nyayban <mamani...@gmail.com> wrote: > Dear experts and users, > > 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 > 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 > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!B8-OZrlktxtJWgSkatJ1zrl87xZ2D93Cx5VRigY0L6r-Kjkb6lRINwZ3c0wAZnilHV9xQA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!B8-OZrlktxtJWgSkatJ1zrl87xZ2D93Cx5VRigY0L6r-Kjkb6lRINwZ3c0wAZnjmZMASlg$ >
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