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

[Laurence Marks]

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" <yuanjixu at 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-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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