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!

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" <>
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
Corrosion in 4D
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 

Best wishes! 

Xu yuanji
University of Chinese Academy of Sciences (UCAS)

Xu yuanji(徐远骥)
T03,Institute of Physics
University of Chinese Academy of Sciences (UCAS)
Mobile: 0086-153 1372 6987

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