t;
> -原始邮件-
> *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"
> *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 metho
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"
发送时间: 2015年7月31日 星期五
收件人: "A Mailing list for WIEN2k users"
抄送:
主题: Re: [Wien] how to relax
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
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
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