<div dir="ltr">Hi, Teo<div><br></div><div>Finally, I figure out. Only when I include all those three parameters in the BAND calculation will not optimize the first and last images. </div><div><br></div><div>Thanks for your suggestion.<br><br>On Tuesday, June 17, 2014 11:54:23 AM UTC-4, Teo wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">see also: <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/BAND.html#desc_ROTATE_FRAMES" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FBAND.html%23desc_ROTATE_FRAMES\46sa\75D\46sntz\0751\46usg\75AFQjCNEB8UwBNQgKEQxRLCAoU2-WEtdNWA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FBAND.html%23desc_ROTATE_FRAMES\46sa\75D\46sntz\0751\46usg\75AFQjCNEB8UwBNQgKEQxRLCAoU2-WEtdNWA';return true;">http://manual.cp2k.org/<wbr>trunk/CP2K_INPUT/MOTION/BAND.<wbr>html#desc_ROTATE_FRAMES</a><div><br><div><div>On 17 Jun 2014, at 16:50, Jingyun Ye <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ryq7DhcutnQJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jing...@gmail.com</a>> wrote:</div><br><blockquote type="cite"><div dir="ltr">Hi, all<div><br></div><div>I am trying to use Climb NEB to search the transition state for a reactions. For instance, I have 7 images, first one is reactant, last one is product. After the CI-NEB done, the energy of last image goes up which is higher than the energy of product. See the picture below, blue line is the data from CP2K, every dot is the energy of each image, red line is same with blue line, except I use the energy of reactant and product to replace that of image 1 and image 7. </div><div><br></div><div>I have specify the <span style="font-family:monospace;font-size:17px;text-transform:uppercase">ALIGN_FRAMES F, </span><span style="font-family:monospace;font-size:17px;text-transform:uppercase">OPTIMIZE_END_POINTS F. (</span>Am I right, F means do not optimize the last image)  </div><div> <a href="https://lh3.googleusercontent.com/-SKgCEki_qzA/U6BT5YYd7QI/AAAAAAAAAM0/qSu0mtcPeMA/s1600/Untitled.png" style="line-height:18px;text-align:center;margin-left:1em;margin-right:1em" target="_blank" onmousedown="this.href='https://lh3.googleusercontent.com/-SKgCEki_qzA/U6BT5YYd7QI/AAAAAAAAAM0/qSu0mtcPeMA/s1600/Untitled.png';return true;" onclick="this.href='https://lh3.googleusercontent.com/-SKgCEki_qzA/U6BT5YYd7QI/AAAAAAAAAM0/qSu0mtcPeMA/s1600/Untitled.png';return true;"><img border="0" width="320" height="218" origsrc="https://lh3.googleusercontent.com/-SKgCEki_qzA/U6BT5YYd7QI/AAAAAAAAAM0/qSu0mtcPeMA/s320/Untitled.png"></a></div><div>In VASP, the first image (reactant) and last image (product) are not changed after the CI-NEB converged.  <br></div><div><br></div><div>Thanks very much!</div><div><br></div><div><br></div></div><div><br></div>

-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ryq7DhcutnQJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br>
To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ryq7DhcutnQJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/<wbr>group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br>
</blockquote></div><br></div></div></blockquote></div></div>