Re: [Wien] Problem for the bandstructure with PBE+SOC
It sounds as if you prefer to use "init_so" in the terminal, but then like to do the bandstucture calculation in w2web. As Gerhard hinted at by his question "Did you start the scf cycle from "run SCF" and marked the box with spinorbit ?". In w2web, you could click "run SCF" in the left menu, check the "spinorbit" box, check the "only save parameters" box, and click "start SCF cycle". The "only save parameters" will enable -so in the w2web interface when "start SCF cycle" is clicked without it rerunning a scf calculation. Then, when you click on Bandstructure in the left menu, the x lapwso should appear on the page. On 9/10/2021 1:55 PM, delamora wrote: Gerhard, Yes, I mean the w2web interface or server. Thank for your comment, I had not used the "initso" with the w2web server, I had done it in the terminal using; "init_so" Now I did it in the server and I found that when I do the bandstructure the "x lapwso" is there If I use the "init_so" then it is not there. With reference to "init_so" it has the adventaje that it creates the "case.inso" very easily, while in the server you have to edit the file. So there are advantages and disadvantages. In reference to; "run -so" is the command to run in a terminal a non mangetic system with SOC Saludos Pablo Hi Pablo, I assume you mean w2web when you talk about the "interface". If you used w2web from the beginning through all steps correctly, then there should be the coommand x lapwso (-up) right after x lapw1 (-up , dn) when calculating the "Bandstructure" from "Tasks" this is usually also the work flow for other calculations with spin orbit interaction, if you need lapw1 then you need afterwards lapwso. x lapw2 -qtl -band is only needed if you wish to plot the band character I don't know about a command "run -so" !? Did you start the scf cycle from "run SCF" and marked the box with spinorbit ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." 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 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 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___ 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
Gerhard, Yes, I mean the w2web interface or server. Thank for your comment, I had not used the "initso" with the w2web server, I had done it in the terminal using; "init_so" Now I did it in the server and I found that when I do the bandstructure the "x lapwso" is there If I use the "init_so" then it is not there. With reference to "init_so" it has the adventaje that it creates the "case.inso" very easily, while in the server you have to edit the file. So there are advantages and disadvantages. In reference to; "run -so" is the command to run in a terminal a non mangetic system with SOC Saludos Pablo Hi Pablo, I assume you mean w2web when you talk about the "interface". If you used w2web from the beginning through all steps correctly, then there should be the coommand x lapwso (-up) right after x lapw1 (-up , dn) when calculating the "Bandstructure" from "Tasks" this is usually also the work flow for other calculations with spin orbit interaction, if you need lapw1 then you need afterwards lapwso. x lapw2 -qtl -band is only needed if you wish to plot the band character I don't know about a command "run -so" !? Did you start the scf cycle from "run SCF" and marked the box with spinorbit ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." 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 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 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 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 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<mailto: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<mailto: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 ___ 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
Hi Pablo, I assume you mean w2web when you talk about the "interface". If you used w2web from the beginning through all steps correctly, then there should be the coommand x lapwso (-up) right after x lapw1 (-up , dn) when calculating the "Bandstructure" from "Tasks" this is usually also the work flow for other calculations with spin orbit interaction, if you need lapw1 then you need afterwards lapwso. x lapw2 -qtl -band is only needed if you wish to plot the band character I don't know about a command "run -so" !? Did you start the scf cycle from "run SCF" and marked the box with spinorbit ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." 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 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 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 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 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<mailto: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<mailto: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
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 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 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<mailto: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<mailto: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
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
