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

[Laurence Marks]

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
>
>
>
>
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