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Dear Paolo，<br>
<br>
I found when I specified BFGS method, the 'relax' calculation also
could run smoothly. Do you think the BFGS method rather than Damped
MD is OK for the 'relax' calculation with 'distance' constrains? <br>
<br>
best wishes,<br>
<br>
vega<br>
<br>
On 09/19/10 17:03, Paolo Giannozzi wrote:
<blockquote
cite="mid:4A636B18-C407-4387-A0DA-A6D5AC70EC1D@democritos.it"
type="cite">
<pre wrap="">
On Sep 18, 2010, at 19:30 , vega lew wrote:
</pre>
<blockquote type="cite">
<pre wrap="">But I found the Q-E have no direct command to control the
bond length of the system.
</pre>
</blockquote>
<pre wrap="">
there is an implementation of contrained optimization,
using damped MD (not bfgs). See card CONTRAINTS
and file Doc/constraints_HOWTO.tex
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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</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>
***************************************************************<br>
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