<div dir="ltr">Here is the input file and the structures. <div>The basis_set and potential are standard ones so you just need to change the path.</div><div>I don't think that you need anything else.</div><div><br></div> <div>Thanks a lot for your help</div><div><br></div><div>Emile</div><div><div><br></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, May 7, 2014 at 11:41 AM, Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>></span> wrote:<br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Without the full input (including the needed files to run it, geometries etc..), it is difficult to say..<div> <div class="h5"><div><div><br><div><div>On 07 May 2014, at 09:34, Emile Maras <<a href="mailto:e1000...@gmail.com" target="_blank">e1000...@gmail.com</a>> wrote:</div><br><blockquote type="cite"><div dir="ltr">Ok thanks for your reply. That's one thing which is now clear for me.<div> I was not sure weather I needed to add the initial configuration as a replica since I also specified the initial configuration in the topology section. I actually did try with the initial configuration as Replica but it did not work any better. I actually get the exact same outputs. </div> <div>It seams that there is another mistake somewhere...</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, May 6, 2014 at 6:47 PM, Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>></span> wrote:<br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">you need to have two &REPLICA sections..<div>Something like:</div><div><br></div> <div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px"><br></div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px"> <br></div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> &REPLICA</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> COORD_FILE_NAME Start.xyz</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> &END</div><div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px"> &REPLICA</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> COORD_FILE_NAME End.xyz</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> &END</div></div><div><br></div><div><div><div>On 06 May 2014, at 11:06, Emile Maras <<a href="mailto:e1000...@gmail.com" target="_blank">e1000...@gmail.com</a>> wrote:</div><br></div><blockquote type="cite"> <div><div dir="ltr">Hello.<div><br></div><div>I am trying to run a NEB calculation but it does not work.</div><div>I bet I have a silly mistake in my input file. The problem is that I do not get errors in the output file so I do not really know what to do.</div> <div>I enclose my input file. As output I get the standard output (NEB.out), 8 TiO2-M1-BANDxxx.out files which are empty, 8 TiO2-M1-r-0.out files (I enclose one of them). </div><div><br></div><div>I would appreciate if anybody can spot what is wrong in my input file.</div> <div><br></div><div>Thank you</div><div><br></div><div>Emile</div></div><div><br></div> -- <br></div> 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="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<div><br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div><span><Cp2kInputFile.in></span><span><NEB.out></span><span><TiO2-M1-r-0.out></span></blockquote></div><br></div></div><div><div><div><br></div> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/7cRP_en0zdA/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/7cRP_en0zdA/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div></div></blockquote></div><br></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="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div><br></div></div></div></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/7cRP_en0zdA/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/7cRP_en0zdA/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div></div></blockquote></div><br></div>