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Dear Paolo,<br>
<br>
Well, I find the constrains did not take effect when using bfgs
method.<br>
<br>
I think at least a warning should be added to the program, so that
we could see something is wrong from the output.<br>
<br>
best,<br>
<br>
vega<br>
<br>
On 09/21/10 21:37, Paolo Giannozzi wrote:
<blockquote cite="mid:4C98B521.4040402@democritos.it" type="cite">
<pre wrap="">vega lew wrote:
</pre>
<blockquote type="cite">
<pre wrap=""> I am not sure. But when I specify the 'ion_dynamics = 'bfgs' ,', the
relax calculation could run smoothly.
</pre>
</blockquote>
<pre wrap="">
of course it does, but does it enforce constraints?
</pre>
</blockquote>
<br>
<div class="moz-signature">-- <br>
<p><font color="black">
================================================<br>
Vega Lew ( weijia liu)<br>
Graduate student<br>
State Key Laboratory of Materials-oriented Chemical
Engineering<br>
Nanjing University of Technology, 210009, Nanjing, China<br>
***************************************************************<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building,<br>
Xinmofan Road 5#, Nanjing, China<br>
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