Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
hi I relax my supercell. when I want to initial my nano layer, I have this error in nn case.inst not consistent with Z edit case.inst and rerun lstart: which parameter should be chang? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: delamora delam...@unam.mx To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Saturday, 8 November 2014, 6:56:18 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) the forces are in .scf, so you can look at the end of that file or grepline :for .scf 10 where .scf = real name of scf 10 = # of lines you want to see. grepline lists the last '#' lines of the .scf file that have ':for' or :FOR', so you will see the results of the last iteration, but posibly of earlier iterations as well. the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian rahimia...@ymail.com Enviado: sábado, 08 de noviembre de 2014 01:49 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) hi how can I sure, force in my supercell is 0 and it is relax? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Stefaan Cottenier stefaan.cotten...@ugent.be To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, 29 October 2014, 0:12:46 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) I want to start relax calculation for my supercell. I dont know what should I do? help me. step 1: read the usersguide (search for the keywords 'relax' or 'optim') step 2: study Peter's wien2k workshop slides at http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in particular http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf : this one contains information about a.o. relaxation http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf : this one contains exercises about a.o. relaxation After having done this, most likely your question will have been solved. Stefaan ___ 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
[Wien] Fw: relaxation (was:_nb in dscgst.F 256 128)
-- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com - Forwarded Message - From: Mona Rahimian rahimia...@ymail.com To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Sunday, 9 November 2014, 22:22:30 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) hi I relax my supercell. when I want to initial my nano layer, I have this error in nn case.inst not consistent with Z edit case.inst and rerun lstart: which parameter should be chang? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: delamora delam...@unam.mx To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Saturday, 8 November 2014, 6:56:18 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) the forces are in .scf, so you can look at the end of that file or grepline :for .scf 10 where .scf = real name of scf 10 = # of lines you want to see. grepline lists the last '#' lines of the .scf file that have ':for' or :FOR', so you will see the results of the last iteration, but posibly of earlier iterations as well. the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian rahimia...@ymail.com Enviado: sábado, 08 de noviembre de 2014 01:49 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) hi how can I sure, force in my supercell is 0 and it is relax? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Stefaan Cottenier stefaan.cotten...@ugent.be To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, 29 October 2014, 0:12:46 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) I want to start relax calculation for my supercell. I dont know what should I do? help me. step 1: read the usersguide (search for the keywords 'relax' or 'optim') step 2: study Peter's wien2k workshop slides at http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in particular http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf : this one contains information about a.o. relaxation http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf : this one contains exercises about a.o. relaxation After having done this, most likely your question will have been solved. Stefaan ___ 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___ 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] question about optical properties
hi I relax my supercell. when I want to initial my nano layer, I have this error in nn case.inst not consistent with Z edit case.inst and rerun lstart: which parameter should be chang? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 28 October 2014, 4:41:30 Subject: Re: [Wien] question about optical properties In practice they are the same. In principle you have to calculate in addition the interband transitions (6 in joint) and get the plasma frequency. This plasma frequency should be added as input in case.inkram, but I guess it is not programmed for a spin-polarized case. As it concerns only a small region around E=0, you probably can forget it (it depends on what you want to calculate exactly. On 10/07/2014 03:50 PM, ben amara imen wrote: Dear all , I'm working on magnetic semiconductor: it is a half metal : a semiconductor for spin up and a metal for spin down. When I calculate the optical properties , I do it for spin up ( a semiconducting aspect ) and for spin down ( metallic aspect) , then I addjoint the two spin up-dn *My question is:* The calculation steps are the same for spin up and down? there is no difference between them . I mean : in the case of spin down when the compound is a metal, I introduce the intraband transitions even if the compound is a semi metal?? Waiting your reply and thanks in advance Best Regards Imen ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
