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how to use constrait equation in relaxing the atom?


Chronological Thread 
  • From: liuyudong97@mails.tsinghua.edu.cn
  • To: forum@abinit.org
  • Subject: how to use constrait equation in relaxing the atom?
  • Date: Fri, 24 Sep 2004 11:08:52 +0200

Dear all:
Abinit seems to permit the relax a atom in a fixed plane by employing the
structural optimization command------nconeq, natcon, iatcon, and wtatcon.I
guess that equations' formulasim possible is xi+yi=0.5 or sth.

Now,My question is:

How to use these command (or constrait equation) exactly? Can an expert show
me an example?
your help will be greatly appreciated!

by
yours
Yudong Liu



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