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

[徐远骥]

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



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150731/ccf8f491/attachment.html>