Re: [Wien] Structural relaxation
hi usersI have this error when I want to run scf:' usr/local/codes/WIEN2K-13.1/lapw0 command not founderror: command /usr/local/codes/WIEN2K-13.1/lapw0 uplapw0.def failed'can you help me to solve this error?thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Subhasis Samanta subhasissaman...@gmail.com To: wien@zeus.theochem.tuwien.ac.at Sent: Thursday, 25 December 2014, 0:40:16 Subject: [Wien] Structural relaxation Dear friends, I am a new wien2k user. I did structural relaxation (atomic position) calculation using the command as min -j 'runsp_lapw -I -fc 1.0 -i 100' There was no error in my calculation. But it does not save the new case.struct files under case_1/2/3/ ..Could you tell how to save all the new case.struct files and the final relaxed structure files best wishes Subhasis ___ 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] _nb in dscgst.F 256 128
Dear Prof.Blaha I want to run scf for my nano layers but I can't because scf run lapw2 just. I think it fall in a loop. I don't know why? I have this messege lapw2 -fermi; weights wrriten forrtl : severe (174) SIGSEGV, segmentation fault accurred stack trace terminated abnormally please help methanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: mouhamed mahdi mouh2...@gmail.com To: mailin liste wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 28 October 2014, 23:36:06 Subject: [Wien] _nb in dscgst.F 256 128 Dear prof. Blaha Dear wien2k user s I ; running wien2k 13 for a supper cell calculation . it is 4*4*2 ZnS the SCF runs well but i keep get this massege : _nb in dscgst.F 256 128 is it ok ? any help on this one please. ___ 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] (no subject)
hi friend I want to run scf for my nano layers but I can't because scf run lapw2 just. I think it fall in a loop. I don't know why? I have this messege lapw2 -fermi; weights wrriten forrtl : severe (174) SIGSEGV, segmentation fault accurred stack trace terminated abnormally please help methanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Kevin Jorissen kevinjorissen...@gmail.com To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 28 October 2014, 2:24:57 Subject: Re: [Wien] (no subject) 1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now. 2. Spend a few hours reading the users guide and do the TiC example in the back of the users guide. 3. Keep an eye out for the next WIEN2k workshop -- a great way to learn all about WIEN2k from the experts. We'll be happy to help you out beyond that! Welcome to WIEN2k! Cheers Kevin On Tue, Oct 28, 2014 at 10:19 AM, Mona Rahimian rahimia...@ymail.com wrote: Dear prof.Blaha. I want to start a relax calculation for mu supercell. My wien2k is 11. It doesnt have -min. what should I do -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com ___ 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] relaxation
hi how can I parallel my pc? please help me. thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 11 November 2014, 1:10:53 Subject: Re: [Wien] relaxation Probably nobody can help, unless you provide your case.struct file. More than likely, the errors are caused by a problem with your case.struct. On 11/11/2014 1:16 AM, Mona Rahimian wrote: hi friend I do your suggestions, but I have same errors. in your openion , what should I do? -- 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: Monday, 10 November 2014, 6:20:31 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) Dear Mona, Now you have a relaxed supercell, that is no longer a supercell, in the sense that it is relaxed, the atoms have moved and you have no translation symmetry within the cell. You need to reinitiate the system, the Rmt need to be adjusted to 0% reduction to reduce the calculation time. You have problems with .inst, so remove it and it will be created in the reinitiation.In the reinitiation you will need to put again the atomic magnetic orientations; up, down or no magnetic. Saludos 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___ 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] relaxation (was:_nb in dscgst.F 256 128)
hi friend I do your suggestions, but I have same errors. in your openion , what should I do? -- 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: Monday, 10 November 2014, 6:20:31 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) Dear Mona, Now you have a relaxed supercell, that is no longer a supercell, in the sense that it is relaxed, the atoms have moved and you have no translation symmetry within the cell. You need to reinitiate the system, the Rmt need to be adjusted to 0% reduction to reduce the calculation time. You have problems with .inst, so remove it and it will be created in the reinitiation.In the reinitiation you will need to put again the atomic magnetic orientations; up, down or no magnetic. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian rahimia...@ymail.com Enviado: lunes, 10 de noviembre de 2014 12:22 a.m. Para: A Mailing list for WIEN2k users Asunto: 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] relaxation
thanks friends. -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, 10 November 2014, 7:07:41 Subject: Re: [Wien] relaxation case.inst not consistent with Z can happen if one or more of your Z values in your struct file are not correct. In StructGen, the element name of an atom should match with the atomic number (Z) like in the periodic table. An easy way to correct this is to delete all the values in the Z boxes in StructGen so that they are blank, then resave the struct file, and the program should automatically set them to correct values [1,2]. Regarding edit case.inst and rerun lstart, as Pablo has said, this message is telling you that you should recreate case.inst (with instgen_lapw) [3]. If you used w2web in an old Wien2k version, you had to remove case.inst in order to get instgen_lapw back during initialize calc. (as it would disappear when case.inst was created after first use). However, in the latest Wien2k version (14.2), the interface has been improved so that it is always there, such that it can be ran again without having to remove case.inst first. Except that there might be a bug in 14.2, where it does not highlight x lstart as the next step in red when instgen_lapw has been completed (i.e., it seems to be always stuck highlighting instgen_lapw as the next step in red). [1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09209.html [2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09479.html [3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11403.html On 11/9/2014 11:22 PM, Mona Rahimian wrote: 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 ___ 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] 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
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
Re: [Wien] _nb in dscgst.F 256 128
Dear Prof.Blaha I want to start relax calculation for my supercell. I dont know what should I do? help me. thank you -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: mouhamed mahdi mouh2...@gmail.com To: mailin liste wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 28 October 2014, 23:36:06 Subject: [Wien] _nb in dscgst.F 256 128 Dear prof. Blaha Dear wien2k user s I ; running wien2k 13 for a supper cell calculation . it is 4*4*2 ZnS the SCF runs well but i keep get this massege : _nb in dscgst.F 256 128 is it ok ? any help on this one please. ___ 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] _nb in dscgst.F 256 128
Dear Prof.Blaha I want to start relax calculation for my supercell. I dont know what should I do? help me. thank you -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Mona Rahimian rahimia...@ymail.com To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, 29 October 2014, 0:02:19 Subject: Re: [Wien] _nb in dscgst.F 256 128 Dear Prof.Blaha I want to start relax calculation for my supercell. I dont know what should I do? help me. thank you -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: mouhamed mahdi mouh2...@gmail.com To: mailin liste wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 28 October 2014, 23:36:06 Subject: [Wien] _nb in dscgst.F 256 128 Dear prof. Blaha Dear wien2k user s I ; running wien2k 13 for a supper cell calculation . it is 4*4*2 ZnS the SCF runs well but i keep get this massege : _nb in dscgst.F 256 128 is it ok ? any help on this one please. ___ 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] (no subject)
Dear prof.Blaha. I want to start a relax calculation for mu supercell. My wien2k is 11. It doesnt have -min. what should I do -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com ___ 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] (no subject)
rahimia...@ymail.com -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com ___ 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
