ok, thanks
At 2011-07-04 11:11:48，"Hu Qiu" <[email protected]> wrote: Hi, Of course, you can. Use the following settings: %block GeometryConstraints position from 129 to 136 position from 173 to 180 %endblock GeometryConstraints Search the Siesta User’s Guide for more details using the keywordGeometryConstraints. Hu Qiu 发件人: zhouge0908 [mailto:[email protected]] 发送时间:2011年7月4日 11:01 收件人: siesta-l 主题: [SIESTA-L] structural optimization Hi all, I want to know whether we can fix the atoms and only allow the other structural parameter relax when we do a structural optimization.
