Re: [Wien] Problem for the bandstructure with PBE+SOC

== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 8. September 2021 19:40 An

Re: [Wien] Problem for the bandstructure with PBE+SOC

ftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 8. September 2021 19:40 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Problem for the bandstructure with PBE+SOC I calculated IrO2 as an example with WIEN2k 19.1 "run -so" and when I calculated the bands using t

Re: [Wien] Problem for the bandstructure with PBE+SOC

Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 8. September 2021 19:40 An: A Mailing list for WIEN2k users Be

Re: [Wien] Problem for the bandstructure with PBE+SOC

De: Wien en nombre de Peter Blaha Enviado: sábado, 5 de junio de 2021 05:06 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE suc

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

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

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

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

[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)