<div dir="ltr">Dear Ian<br><br>there seems to be most likely a problem in the xyz file. Unfortunately, you did not supply that file with your request. I suggest to check that file, especially the Au labels.<br>Independently from that issue, I would recommend to lower the EPS_DEFAULT value from 1.0E-10 to 1.0E-12.<br><br>Best<br><br>Matthias<br><br>On Sunday, 30 October 2016 02:35:38 UTC+2, Ian Hamilton wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div style="font-size:small">Dear Matthias,</div><div style="font-size:small"><br></div><div style="font-size:small">Please let me know if I should post this problem on the google groups page rather than emailing you directly.</div><div style="font-size:small"><br></div><div style="font-size:small">I am able to run cp2k jobs for Au3 and Au7 but when I try to run a job for Au21 I get the error message:</div><div style="font-size:small"><div>Unknown element for KIND <79>. This problem can be fixed *</div><div> * \___/ specifying properly elements in PDB or specifying a KIND section or *</div><div> * | getting in touch with one of the developers! </div><div><br></div><div>As one of the developers, can you help with this? I have attached the .cp2k file.</div><div><br></div><div>Thanks,</div><div>Ian</div></div></div><div><br><div class="gmail_quote">On Sat, Oct 22, 2016 at 1:38 AM, Matthias Krack <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="g0J7iRjJBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">matth...@psi.ch</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">Hi Ian<br><br>CP2K has only a limited number of xc functionals directly implemented and relies for the remaining ones on the libxc, because it became too cumbersome at some point to implement all new functionals. So if you build CP2K with libxc then you may use<br><br><span style="font-family:courier new,monospace"> &XC_FUNCTIONAL<br> &LIBXC<br> FUNCTIONAL XC_GGA_X_B88 XC_GGA_C_P86<br> &END LIBXC<br> &END XC_FUNCTIONAL<br></span><br>to access the BP functional with RKS <i>and</i> UKS via the libxc interface. You should find only small numerical differences for a RKS case between the CP2K and the libxc implementation due to difference in the implementation. Therefore I would use only the libxc implementation in order to obtain consistent results for your RKS and UKS cases.<br><br>Best regards<br><br>Matthias<span><br><br>On Friday, 21 October 2016 21:21:20 UTC+2, Ian Hamilton wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr"><div style="font-size:small">Dear Matthias,</div><div style="font-size:small"><br></div><div style="font-size:small">Thanks very much for this. I had no trouble running a job with an even number of gold atoms </div><div style="font-size:small">but when I tried to run a job with an odd number I got the error message pasted below. Would it be possible to </div><div style="font-size:small">implement the BP functional for this multiplicity 2 case?</div><div style="font-size:small"><br></div><div style="font-size:small">Best regards,</div><div style="font-size:small">Ian</div><div style="font-size:small"><br></div><div style="font-size:small"><img src="https://lh4.googleusercontent.com/proxy/-qyIApfD_cCGyQsn6EYRg9M2Ve9zIJyGGqn3WAjZgV0Eop2zfuMqPfg_hG_l1vk7yILUmyfGzv7CcA2XaI3Z4_EqVBM-tTzVxcjCEFrmnbkuq6Cn1_5TcVYNmqkCvBX1SP6QOyEaGom-nQ=w5000-h5000" alt="Inline image 1" width="562" height="316"><br></div></div></span><div><br><div class="gmail_quote"><span>On Fri, Oct 21, 2016 at 1:07 PM, Matthias Krack <span dir="ltr"><<a rel="nofollow">matth...@psi.ch</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr">Hi<br><br>the BP functional corresponds indeed to the BP86 functional.<br>I have created and committed an Au GTH-BP-q11 PP.<br>Please check and report if it is working.<br><br>Best regards<span><font color="#888888"><br><br>Matthias</font></span><div><div><br><br><br>On Thursday, 20 October 2016 19:49:25 UTC+2, Ian Hamilton wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">First of all, does the BP functional use the correlation functional from Perdew's 1986 paper (i.e. is it identical to the BP86 functional)? <div>This functional is currently available for lighter elements but not for gold. What are the prospects for extending it to gold?<br><div><br></div><div>I have been doing CP2K calculations for gold using the DZVP-MOLOPT-SR-GTH basis set and the GTH-PBE-q11 potential.<br></div></div><div>For comparison, I would like to be able to use the corresponding GTH-BP86-q11 potential.</div><div><br></div><div>Thanks!</div></div></blockquote></div></div></div></span><div><div><span> <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/TqTr2IPs_QI/unsubscribe" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/TqTr2IPs_QI/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/TqTr2IPs_QI/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/TqTr2IPs_QI/<wbr>unsubscribe</a>.<br></span> To unsubscribe from this group and all its topics, 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>.<span><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> </span></div></div></blockquote></div><br></div> </blockquote></div><div><div> <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/TqTr2IPs_QI/unsubscribe" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/TqTr2IPs_QI/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/TqTr2IPs_QI/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/TqTr2IPs_QI/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="g0J7iRjJBgAJ" rel="nofollow" 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="g0J7iRjJBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" 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" target="_blank" rel="nofollow" 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></div> </blockquote></div>