Re: [Wien] triclinic optimization
Dear Peter Blaha Sir, Thank you for your reply. Actually as you have mentioned that for a triclinic case a 6D search by E-tot only is hardly possible. somewhere here http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01914.html I thought there is a way around it. With kind regards Lawal Mohammed On Sunday, April 13, 2014 11:01 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: You cannot optimize all 6 lattice parameters (a,b,c,,alpha,beta,gamma) with wien2k (in a reasonable time). Am 13.04.2014 09:25, schrieb Lawal Mohammed: Dear Developers and Users, I am trying to optimize lattice parameters for a triclinic crystal system, but there is no option for triclinic in the optimizer. Any hint in this regard is appreciated. Kind regards Lawal Mohammed ___ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.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
[Wien] Spin-Orbit
Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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] Spin-Orbit
Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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] Spin-Orbit
The approach is similar to a regular BS plot, but please do not forget: 1) run 'x lapwso' after lapw1 2) activate '-so' when you call spaghetti Oleg On Mon, Apr 14, 2014 at 3:58 PM, Riemann Derakhshan riemann.derakhs...@gmail.com wrote: Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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] Spin-Orbit
Hi, The procedures to apply SOC for spin-polarized and spin-unpolarized systems are similar: initso_lapw (initialization) run(sp)_lapw -so ... (run the calculation) F. Tran On Tue, 15 Apr 2014, Riemann Derakhshan wrote: Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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] Spin-Orbit
Dear Oleg Rubel Many thanks for Your favour Since i am absolute beginner I will be thankful for you if You give me a detailed guidance. I've create structure and run first time with run-scf option from W2web, but I don't know what I should do in the following. On Tue, Apr 15, 2014 at 12:38 AM, Oleg Rubel oru...@lakeheadu.ca wrote: The approach is similar to a regular BS plot, but please do not forget: 1) run 'x lapwso' after lapw1 2) activate '-so' when you call spaghetti Oleg On Mon, Apr 14, 2014 at 3:58 PM, Riemann Derakhshan riemann.derakhs...@gmail.com wrote: Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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 ___ 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] Spin-Orbit
Now, I understand that your question was about band-structure and not SCF calculation. On Mon, 14 Apr 2014, t...@theochem.tuwien.ac.at wrote: Hi, The procedures to apply SOC for spin-polarized and spin-unpolarized systems are similar: initso_lapw (initialization) run(sp)_lapw -so ... (run the calculation) F. Tran On Tue, 15 Apr 2014, Riemann Derakhshan wrote: Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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] Spin-Orbit
Dear Oleg Rubel Many thanks for Your favour Since i am absolute beginner I will be thankful for you if You give me a detailed guidance. I've create structure and run first time with run-scf option from W2web, but I don't know what I should do in the following. ___ 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] Spin-Orbit
Dear Riemann, if you have not done SCF + SO calculation, then follow Tran's advice. In addition, please read 4.5.5 of the user guide. (The mailing list is not intended to replace UG.) I assume that you can do a BS plot without SO. With SO, the main steps include: * get case.klist_band (e.g., from XCRYSDEN) * run 'x laps1' * run 'x lapwso' * go to w2web Tasks Bandstructure * proceed as usual, but activate '-so' I hope this will help Oleg -- Oleg Rubel Scientist, Thunder Bay Regional Research Institute Adjunct Professor, Dept Physics, Lakehead University 290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada Phone: +1-807-7663350 Fax: +1-807-3441948 E-mail: oru...@lakeheadu.ca Homepage: http://www.tbrri.com/~orubel/ On Mon, Apr 14, 2014 at 4:41 PM, Riemann Derakhshan riemann.derakhs...@gmail.com wrote: Dear Oleg Rubel Many thanks for Your favour Since i am absolute beginner I will be thankful for you if You give me a detailed guidance. I've create structure and run first time with run-scf option from W2web, but I don't know what I should do in the following. ___ 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] Spin-Orbit
Ups... * run 'x laps1 -band' ___ 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] Spin-Orbit
If it helps, I have summarized the steps (see below). Assuming the user already did in w2web: initialize calc. run SCF Bandstructure (Optional: Do if you want to later compare non-SO and SO bandstructure) Switch to a terminal, while in the case directory, backup this completed non-spin polarized calculation with 1) save_lapw -d withoutSO Note: This can also be done in w2web. Initialize SO calculation in terminal with: 2) initso_lapw - Do you have a spinpolarized case (and want to run symmetso) ? N Note: initso_lapw of w2web is currently not as beginner friendly as it is in a terminal Switch back to w2web and run SCF + SO: 3) run SCF as usual, but with spinorbit box checked 4) Click Bandstructure in w2web and proceed as usual, but check all -so boxes I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. ___ 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
