[Wien] how to relax atom position in no-collinear wien2k calculation
Dear all: I use the no-collinear wien2k code to relax atom position. As I usually do in the collinear wien2k code(there is no problem in collinear code calculation), I change the case.inm file switch parameter MSR1 to MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0.0001 -ec 0.0001 . But after self-consistent cycle, the case.struct file is the same as I input. There is no change. So I want to ask, how to operation in correct way to relax the atom position? Best wishes! -- Xu yuanji University of Chinese Academy of Sciences (UCAS) E-mail: yuanj...@iphy.ac.cn ___ 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] how to relax atom position in no-collinear wien2k calculation
I believe you have to use the older PORT method, I don't think the newest mixer is in the non-collinear code. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 31, 2015 2:51 AM, "徐远骥" wrote: > Dear all: > I use the no-collinear wien2k code to relax atom position. As I > usually do in the collinear wien2k code(there is no problem in collinear > code calculation), I change the case.inm file switch parameter MSR1 to > MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0.0001 > -ec 0.0001 . > But after self-consistent cycle, the case.struct file is the same as > I input. There is no change. > So I want to ask, how to operation in correct way to relax the atom > position? > > Best wishes! > > > > -- > Xu yuanji > University of Chinese Academy of Sciences (UCAS) > E-mail: yuanj...@iphy.ac.cn > > > > ___ 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] how to relax atom position in no-collinear wien2k calculation
Dear Laurence Marks: Thank you for your advise. Does this mean I can not use this version of NCM to relax atom positions? Best wishes! -原始邮件- 发件人: "Laurence Marks" 发送时间: 2015年7月31日 星期五 收件人: "A Mailing list for WIEN2k users" 抄送: 主题: Re: [Wien] how to relax atom position in no-collinear wien2k calculation I believe you have to use the older PORT method, I don't think the newest mixer is in the non-collinear code. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 31, 2015 2:51 AM, "徐远骥" wrote: Dear all: I use the no-collinear wien2k code to relax atom position. As I usually do in the collinear wien2k code(there is no problem in collinear code calculation), I change the case.inm file switch parameter MSR1 to MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0.0001 -ec 0.0001 . But after self-consistent cycle, the case.struct file is the same as I input. There is no change. So I want to ask, how to operation in correct way to relax the atom position? Best wishes! -- Xu yuanji University of Chinese Academy of Sciences (UCAS) E-mail: yuanj...@iphy.ac.cn -- Xu yuanji(徐远骥) T03,Institute of Physics University of Chinese Academy of Sciences (UCAS) Mobile: 0086-153 1372 6987 E-mail: yuanj...@iphy.ac.cn ___ 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] how to relax atom position in no-collinear wien2k calculation
Use the PORT method, described in the UG. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Aug 2, 2015 19:59, "徐远骥" wrote: > Dear Laurence Marks: > Thank you for your advise. Does this mean I can not use this version > of NCM to relax atom positions? > > Best wishes! > > -原始邮件- > *发件人:* "Laurence Marks" > *发送时间:* 2015年7月31日 星期五 > *收件人:* "A Mailing list for WIEN2k users" > *抄送:* > *主题:* Re: [Wien] how to relax atom position in no-collinear wien2k > calculation > > I believe you have to use the older PORT method, I don't think the newest > mixer is in the non-collinear code. > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Jul 31, 2015 2:51 AM, "徐远骥" wrote: > >> Dear all: >> I use the no-collinear wien2k code to relax atom position. As I >> usually do in the collinear wien2k code(there is no problem in collinear >> code calculation), I change the case.inm file switch parameter MSR1 to >> MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0.0001 >> -ec 0.0001 . >> But after self-consistent cycle, the case.struct file is the same as >> I input. There is no change. >> So I want to ask, how to operation in correct way to relax the atom >> position? >> >> Best wishes! >> >> >> >> -- >> Xu yuanji >> University of Chinese Academy of Sciences (UCAS) >> E-mail: yuanj...@iphy.ac.cn >> >> >> >> > > -- > Xu yuanji(徐远骥) > T03,Institute of Physics > University of Chinese Academy of Sciences (UCAS) > Mobile: 0086-153 1372 6987 > E-mail: yuanj...@iphy.ac.cn > > > > ___ 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
