[Wien] how to relax atom position in no-collinear wien2k calculation

[徐远骥]

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-marks at 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 at 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" <yuanjixu at 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: yuanjixu at 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: yuanjixu at iphy.ac.cn



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