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-ma...@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@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" <yuanj...@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: yuanj...@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: yuanj...@iphy.ac.cn
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
