Dear experts and users, I have attached the file for te bandstructure below.
Any suggestion is highly appreciated!! On Sat, 5 Jun 2021 at 13:45, Anupriya Nyayban <mamani...@gmail.com> wrote: > Dear experts and users, > > I have attached the file for te bandstructure below. > > Any suggestion is highly appreciated!! > > On Sat, 5 Jun 2021 at 13:42, 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 >> > > > -- > With regards > Anupriya Nyayban > Ph.D. Scholar > Department of Physics > NIT Silchar > -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar
<<attachment: 1rbsni3_socpbe_11zon(1).jpeg.zip>>
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