Re: [Wien] Problem for the bandstructure with PBE+SOC
Thank you Prof. Blaha and Prof. Marks!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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
Re: [Wien] Problem for the bandstructure with PBE+SOC
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 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$ > ___ 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
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 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ 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
Re: [Wien] Problem for the bandstructure with PBE+SOC
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 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 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 <> ___ 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
[Wien] Problem for the bandstructure with PBE+SOC
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 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
