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I am not sure. But when I specify the 'ion_dynamics = 'bfgs' ,', the
relax calculation could run smoothly. And the output file reported
bfgs steps as common relax calculation.<br>
<br>
best,<br>
<br>
vega<br>
<br>
On 09/21/10 20:39, Paolo Giannozzi wrote:
<blockquote cite="mid:4C98A768.2000007@democritos.it" type="cite">
<pre wrap="">vega lew wrote:
</pre>
<blockquote type="cite">
<pre wrap="">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?
</pre>
</blockquote>
<pre wrap="">
are constraints implemented in bfgs?
P.
</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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