<div dir="ltr"><div>Thanks, Prof. Hutter. I too am expecting a similar kind of output which you have mentioned. However, for some strange reason, I am getting this weird output. I am not sure what is wrong with my input. I am attaching my input, output and restart files for reproducing the error.</div><div><br></div><div>I will also try the calculations which Dr. Watkins has suggested and I will post here.</div><div><br></div><div>Thanks,<br></div><div>Sharma.<br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000">--------------------------------------------------------------------<br><font face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font size="1" color="#000000"><font face="arial, helvetica, sans-serif"><a href="http://www.bmwong-group.com/group-members/" target="_blank">http://www.bmwong-group.com/group-members/</a></font></font></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div> <br><div class="gmail_quote">On Thu, Aug 16, 2018 at 4:50 AM, <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br> <br> there is something wrong in your example. This is how it should be<br> for two fragments.<br> <br> CP2K does 5 calculations at the given geometry:<br> Calculation Fragment Basis<br> 1 1 0 1 0<br> 2 0 1 0 1<br> 3 1 0 1 1<br> 4 0 1 1 1<br> 5 1 1 1 1<br> <br> The printed 1-body energies are the ones of calculations 1 and 2<br> 2-body contribution (and BSSE correction) is (1+2)-(3+4)<br> and total energy CP corrected is 5+BSSE correction.<br> <br> regards<br> <br> Juerg<br> ------------------------------<wbr>------------------------------<wbr>--<br> Juerg Hutter Phone : ++41 44 635 4491<br> Institut für Chemie C FAX : ++41 44 635 6838<br> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ------------------------------<wbr>------------------------------<wbr>---<br> <br> -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br> To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> From: "Sharma SRK Chaitanya Yamijala" <br> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> Date: 08/09/2018 01:17AM<br> Subject: [CP2K:10615] Clarification for the BSSE printed energies<br> <div><div class="h5"><br> Dear Developers,<br> <br> Could you please clarify the energies printed during a BSSE calculation? What do the energies of the configurations (11,10) and (11,1) correspond to?<br> <br> (a) I understood that for the system I am studying, (10,10), (01,01) and (11,11) configurations correspond to ZnO slab, CO and slab+CO, respectively.<br> (b) Based on the ghost atoms printed in the output, I am assuming that (11,10) and (11,01) should correspond to Slab in entire basis and CO in entire basis, respectively.<br> <br> However, the energies don't convey this (I can't imagine that CO will have that much energy under complete basis set limit also). So, I believe there is something wrong in my understanding and I request you to kindly clarify?<br> <br> Finally, may I know how do I get the energies of CO and Slab in entire system basis using CP2K.<br> <br> Thanks for your support,<br> Sincerely,<br> Sharma.<br> <br> - BSSE CALCULATION FRAGMENT CONF: 10 FRAGMENT SUBCONF: 10 -<br> Total energy: -9804.46805450031206<br> <br> <br> - BSSE CALCULATION FRAGMENT CONF: 01 FRAGMENT SUBCONF: 01 -<br> Total energy: -21.66724715167153<br> <br> <br> - BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 10 -<br> Total energy: -9826.17451086921392<br> <br> <br> - BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 01 -<br> Total energy: -9826.17451093090494<br> <br> <br> - BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 11 -<br> Total energy: -9826.17451091027942<br> <br> <br> ------------------------------<wbr>------------------------------<wbr>-------------------<br> - -<br> - BSSE RESULTS -<br> - -<br> - CP-corrected Total energy: 0.039209 -<br> - -<br> - 1-body contribution: -9804.468055 -<br> - 1-body contribution: -21.667247 -<br> - -<br> - 2-body contribution: 9826.174511 -<br> - BSSE-free interaction energy: 9826.174511 -<br> ------------------------------<wbr>------------------------------<wbr>-------------------<br> <br> Here is my input related to BSSE.<br> <br> &BSSE<br> &FRAGMENT<br> LIST 1..256<br> &END FRAGMENT<br> <br> &FRAGMENT<br> LIST 257..258<br> &END FRAGMENT<br> <br> &FRAGMENT_ENERGIES<br> &END FRAGMENT_ENERGIES<br> &END BSSE<br> <br> <br> <br> <br> <br> ------------------------------<wbr>------------------------------<wbr>--------<br> SRK Chaitanya Sharma, Yamijala.<br> <a href="http://www.bmwong-group.com/group-members/" rel="noreferrer" target="_blank">http://www.bmwong-group.com/<wbr>group-members/</a><br> <br> <br> -- <br> </div></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%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> <div class="HOEnZb"><div class="h5"> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> <br> <br> -- <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/wgTW3Ak7Nso/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>topic/cp2k/wgTW3Ak7Nso/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div>