<div dir="ltr"><br><br>On Wednesday, November 16, 2016 at 8:06:46 AM UTC-6, Emily Cottingham wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Thank you for sending these. I found the entries for copper in a few of them. I tried to implement them but it is still giving me the "Cu not found in BASIS_SET" error. Any suggestions?<br><br>On Tuesday, November 15, 2016 at 9:23:17 AM UTC-6, Zhendong Guo wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear Emily<br></div> The desired files has been attached, please check.<br></div>Best regards<br>zhendong<br><div><div><br></div></div></div><div><br><div class="gmail_quote">On Tue, Nov 15, 2016 at 4:10 PM, Emily Cottingham <span dir="ltr"><<a rel="nofollow">eco...@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 dir="ltr">Thank you Marcella,<div><br></div><div>I have seen that suggestion when I googled the issue. However, we downloaded the CP2K on a Linux computer and I cannot find the cp2k/data file. Do you have any suggestions for finding it?</div><span><font color="#888888"><div><br></div></font></span><div><span><font color="#888888">Emily</font></span><div><div><br><br>On Tuesday, November 15, 2016 at 3:18:48 AM UTC-6, Marcella Iannuzzi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Emily, <div><br></div><div>You should look into the data folder of the repository </div><div>cp2k/data</div><div>There you find several files containing basis sets and pseudo potentials.</div><div>Use in the DFT section the keywords</div><div>BASIS_SET_FILE_NAME</div><div>and</div><div>POTENTIAL_FILE_NAME</div><div>to select the desired libraries. </div><div><br></div><div>best,</div><div>Marcella</div><div><br>On Monday, November 14, 2016 at 3:16:28 PM UTC+1, Emily Cottingham wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Conrad,<br><br>I have attached some files to hopefully further explain the issue. The CuN_bulk52.out is the output of the failed input CUN_bulk6.inp. I created this from the template of CO_bulk3.inp (which works and runs correctly using Quickstep). The output file for the CuN complex gives the error "no basis set for element Cu" and I am wondering how to trouble shoot this.<br><br>Emily<br><br>On Saturday, November 12, 2016 at 4:15:59 AM UTC-6, Conrad wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Emily, <p>Would you be able to elaborate more about what didn't work? Input and output files for review would also be useful.</p><p>Best wishes, <br>Conrad </p><p></p></blockquote></div></blockquote></div></div></blockquote></div></div></div></div><div><div> <p></p> -- <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 rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" 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> </div></div></blockquote></div><br><br clear="all"><br>-- <br><div><div dir="ltr">Zhendong Guo <div><div>Phone: +41786943316</div><div>Email: <a rel="nofollow">zhend...@gmail.com</a></div><div> <a rel="nofollow">zhen...@epfl.ch</a>-----------<wbr>------------------------------<wbr>------------------------------<wbr>--------------------------</div></div></div></div> </div> </blockquote></div></blockquote></div>