Re: [Wien] How to set the occupation number in Wien2k?
Then the dmat and the scf-files do not fit together ! I've noted myself that sometimes the mixer does not properly mix the dmat files, i.e. the new dmat files and the mixed ones disagree and do not converge to the same numbers. To check if this happens in your case: compare the dmats of case.scfdmup, case.dmatup/dn_unmixed (they MUST agree) and case.dmatup/dn. If the unmixed dmats contain values close to 1, but the normal (mixed) dmats don't, you have such a case. Then do: save_lapw calc_not_fully_converged cp case.dmatup_unmixed case.dmatup and dn another runsp -so Of course, l=0 means angular momentum l=0 (s). Am 03.08.2015 um 02:01 schrieb Bin Shao: The qtl lines for spin up is :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388 0.0388 0.0436 0.0436 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low There is 7 f electrons. Why the occupation number in dmat files is less than 7 (about 4)? The calculation got a magnetic solution with 7 muB and the dmat was from a GGA+SOC. I usually use the magnetic field only together with l=0. what's the meaning of l? the quantum number of angular moment? -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com mailto:binshao1...@gmail.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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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 set the occupation number in Wien2k?
The qtl lines for spin up is :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388 0.0388 0.0436 0.0436 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low There is 7 f electrons. Why the occupation number in dmat files is less than 7 (about 4)? The calculation got a magnetic solution with 7 muB and the dmat was from a GGA+SOC. I usually use the magnetic field only together with l=0. what's the meaning of l? the quantum number of angular moment? -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.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
Re: [Wien] How to set the occupation number in Wien2k?
Dear Laurence Marks Thank you for your reply! Best, Bin On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks l-ma...@northwestern.edu wrote: Laurence Marks -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.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
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 l-ma...@northwestern.edu 发送时间: 2015年7月31日 星期五 收件人: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 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 yuanj...@iphy.ac.cn 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 yuanj...@iphy.ac.cn 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 l-ma...@northwestern.edu *发送时间:* 2015年7月31日 星期五 *收件人:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *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 yuanj...@iphy.ac.cn 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
