Dear Savita,<br><br>In addition to what Layla has said, I think 40 bohrs vacuum is too large.....until & unless you have evidence that you really need 40 bohrs, I would suggest you to reduce the vacuum to about 25 bohr.<br>
<br>Also try to post your input file......without that it is difficult to provide any suggestions.<br><br>Prasenjit.<br><br><div class="gmail_quote">On 18 April 2011 15:09, Layla Martin-Samos <span dir="ltr"><<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Savita, when there is no idea about the atomic configuration of intermediate minima, it is usually more convenient to divide your problem in two steps or more, because NEB converge better if the MEP contains only one main single barrier, for instance:<br>
<br>1) formation of CO2 (maybe this should be divided in more steps)<br>2) CO2 desorption<br><br>bests regards<br><br>Layla<br><br><div class="gmail_quote">2011/4/18 <span dir="ltr"><<a href="mailto:psavita@crlindia.com" target="_blank">psavita@crlindia.com</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div class="h5"><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>
Hello,<br><br>
I am performing NEB calculation wherein first image has CO and O adsorbed at the atop and fcc sites respectively<br>on 3 layer Pt(111). The last image is a linear CO2 about 10 bohr away from the slab, a vacuum layer of 40 bohr is used<br>
above the slab. This is turning into quite a compute intensive task, there is no sign of convergence even after 20<br>NEB iterations, the residual forces are still quite large. I have a total of 5 images and there is no CI.<br>
<br>Is this no. of images proper?<br>Which other factors do I need to control better to get meaningful results?<br><br>Thank you in advance,<br><br>Sincerely,<br><br></div><div><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>
<font style="font-family: Georgia,Default Serif,serif; font-weight: bold;" color="#0000ff"><font color="#999900">Savita Pundlik</font></font><br style="font-family: Georgia,Default Serif,serif;"><span style="font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Computational Materials </font></font></span><font color="#999900">Applied Research Group</font><br style="font-family: Georgia,Default Serif,serif;">
<span style="font-family: Georgia,Default Serif,serif; font-weight: bold;"><font><font color="#999900">Computational Research Laboratories Ltd.,</font></font></span><br style="font-family: Georgia,Default Serif,serif;"><span style="font-style: italic; font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Taco House, Damle Path, Off Law College Road</font></font></span><br style="font-style: italic; font-family: Georgia,Default Serif,serif;">
<span style="font-style: italic; font-family: Georgia,Default Serif,serif;"><font><font color="#999900">Pune - 411004, India.</font></font></span><br><br></div></font><br></div></font><br></div></div>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>Assistant Professor,<br>IISER Pune,<br>First floor, Central Tower, Sai Trinity Building<br>Garware Circle, Sutarwadi, Pashan<br>Pune, Maharashtra 411021, India<br>
<br>Phone: +91 (20) 2590 8203<br>Fax: +91 (20) 2589 9790<br>