<div dir="ltr"><div>Dear Prof. Hutter, <br></div><div><br></div><div>Here are the results with TZVP, TZV2P basis. For Zn, I got the basis from BASIS_MOLOPT_UCL and for all the other atoms, from BASIS_MOLOPT.</div><div><br></div><div>Clearly, the results with larger basis seem better (though not yet matching with the literature reported values). Could you please suggest anything else which I could change to improve these adsorption energies? I am trying to get the correct binding energies because I would like to use CP2K to study the desorption dynamics of these adsorbates (using MD runs). If the binding energies are not reasonable (without BSSE), then the results with the MD will be less meaningful (Here, I am supposing that there is no way to include BSSE while running MD).<br></div><div><br></div><div>Seeking your advice,</div><div>Sincerely,</div><div>Sharma.</div><div><br></div><div><table dir="ltr" style="table-layout:fixed;font-size:10pt;font-family:arial,sans,sans-serif;width:0px;border-collapse:collapse;border:medium none" cellspacing="0" cellpadding="0" border="1"><colgroup><col width="145"><col width="141"></colgroup><tbody><tr style="height:21px"><td style="border-color:rgb(0,255,0) rgb(204,204,204) rgb(0,255,0) rgb(0,0,0);border-style:solid;border-width:3px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;font-weight:bold;white-space:normal;text-align:center">in 4x4 cell</td><td style="border-color:rgb(0,255,0) rgb(204,204,204);border-style:solid;border-width:3px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;font-weight:bold;white-space:normal;color:rgb(56,118,29);text-align:center">with dispersion</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">1CO (DZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)">-589.596</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">1CO (TZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)">-589.879</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(0,255,0) rgb(0,0,0);border-style:solid;border-width:1px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">1CO (TZV2P)</td><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(0,255,0);border-style:solid;border-width:1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-589.951</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">1CO2 (DZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)">-1027.520</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">1CO2 (TZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)">-1027.697</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(0,0,0) rgb(0,0,0);border-style:solid;border-width:1px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">1CO2 (TZV2P)</td><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-1027.710</td></tr></tbody></table></div><div><br></div><div><br></div><div><table dir="ltr" style="table-layout:fixed;font-size:10pt;font-family:arial,sans,sans-serif;width:0px;border-collapse:collapse;border:medium none" cellspacing="0" cellpadding="0" border="1"><colgroup><col width="150"><col width="153"></colgroup><tbody><tr style="height:21px"><td style="border-color:rgb(0,255,0) rgb(204,204,204) rgb(0,255,0) rgb(0,0,0);border-style:solid;border-width:3px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;font-family:Arial;font-weight:normal;white-space:normal;text-align:center"><span style="color:rgb(0,0,0)">(opt param: A=3.28, C=5.293)</span></td><td style="border-color:rgb(0,255,0) rgb(204,204,204);border-style:solid;border-width:3px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;font-weight:bold;white-space:normal;text-align:center"><span style="color:rgb(0,0,0)">with dispersion</span></td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center"><span style="color:rgb(0,0,0)">4x4 + DZVP</span></td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)"><span style="color:rgb(0,0,0)">-266793.347</span></td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center"><span style="color:rgb(0,0,0)">4x4 + TZVP</span></td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)"><span style="color:rgb(0,0,0)">-266798.943</span></td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(0,0,0) rgb(0,0,0);border-style:solid;border-width:1px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center"><span style="color:rgb(0,0,0)">4x4 + TZV2P</span></td><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(0,0,0);border-style:solid;border-width:1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center"><span style="color:rgb(0,0,0)">-266799.744</span></td></tr></tbody></table></div><div><br></div><div><br></div><div><table dir="ltr" style="table-layout:fixed;font-size:10pt;font-family:arial,sans,sans-serif;width:0px;border-collapse:collapse;border:medium none" cellspacing="0" cellpadding="0" border="1"><colgroup><col width="145"><col width="141"><col width="117"></colgroup><tbody><tr style="height:21px"><td style="border-color:rgb(153,0,255) rgb(204,204,204) rgb(153,0,255) rgb(153,0,255);border-style:solid;border-width:3px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;font-weight:bold;white-space:normal;color:rgb(153,0,255);text-align:center">Basis Set effect</td><td style="border-color:rgb(153,0,255) rgb(204,204,204);border-style:solid;border-width:3px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;font-weight:bold;white-space:normal;text-align:center"><span style="color:rgb(0,0,0)"><span style="font-size:12pt;font-family:Arial">Total energy (eV)</span></span></td><td style="border-color:rgb(153,0,255) rgb(153,0,255) rgb(153,0,255) rgb(204,204,204);border-style:solid;border-width:3px 3px 3px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;font-weight:bold;white-space:normal;color:rgb(153,0,255);text-align:center"><span style="font-size:16px;color:rgb(0,0,0);font-weight:700;text-decoration:none;font-family:"Arial"">Adsorption energy (eV)</span></td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(153,0,255);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">4x4+1CO (DZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)">-267383.806</td><td style="border-color:rgb(204,204,204) rgb(153,0,255) rgb(204,204,204) rgb(204,204,204);border-style:solid;border-width:1px 3px 1px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-0.863</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(153,0,255);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">4x4+1CO (TZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;color:rgb(0,0,0);text-align:center;border:1px solid rgb(204,204,204)">-267389.552</td><td style="border-color:rgb(204,204,204) rgb(153,0,255) rgb(204,204,204) rgb(204,204,204);border-style:solid;border-width:1px 3px 1px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-0.730</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(153,0,255) rgb(153,0,255);border-style:solid;border-width:1px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">4x4+1CO (TZV2P)</td><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(153,0,255);border-style:solid;border-width:1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;color:rgb(0,0,0);text-align:center">-267390.371</td><td style="border-color:rgb(204,204,204) rgb(153,0,255) rgb(153,0,255) rgb(204,204,204);border-style:solid;border-width:1px 3px 3px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-0.676</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(153,0,255);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">4x4+1CO2 (DZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)">-267821.300</td><td style="border-color:rgb(204,204,204) rgb(153,0,255) rgb(204,204,204) rgb(204,204,204);border-style:solid;border-width:1px 3px 1px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-0.434</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(204,204,204) rgb(153,0,255);border-style:solid;border-width:1px 1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">4x4+1CO2 (TZVP)</td><td style="overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center;border:1px solid rgb(204,204,204)">-267827.040</td><td style="border-color:rgb(204,204,204) rgb(153,0,255) rgb(204,204,204) rgb(204,204,204);border-style:solid;border-width:1px 3px 1px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-0.399</td></tr><tr style="height:21px"><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(153,0,255) rgb(153,0,255);border-style:solid;border-width:1px 1px 3px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">4x4+1CO2 (TZV2P)</td><td style="border-color:rgb(204,204,204) rgb(204,204,204) rgb(153,0,255);border-style:solid;border-width:1px 1px 3px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-267827.857</td><td style="border-color:rgb(204,204,204) rgb(153,0,255) rgb(153,0,255) rgb(204,204,204);border-style:solid;border-width:1px 3px 3px 1px;overflow:hidden;padding:2px 3px;vertical-align:middle;white-space:normal;text-align:center">-0.404</td></tr></tbody></table><br></div><div><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 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 color="#000000">--------------------------------------------------------------------<br><font size="2" face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font color="#000000"><font size="2" 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> <br><div class="gmail_quote">On Mon, Jul 16, 2018 at 11:07 AM, Sharma SRK Chaitanya Yamijala <span dir="ltr"><<a href="mailto:sharma...@gmail.com" target="_blank">sharma...@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"><div><font size="2">Dear Prof. Hutter,</font></div><div><font size="2"><br></font></div><div><font size="2">Thank you very much for your help. Following the last equations which you wrote for energy, I have E1(uncorrected adsorption energy) = <span style="font-family:Arial;text-align:center">-0.863</span> eV and E2 (counterpoise correction) = +1.0669. So, from the way the BSSE corrected adsorption energy is defined, I am getting <b>+0.204 eV</b> which suggests that the <b>adsorption is thermodynamically not feasible</b>. I am getting negative values with VASP and FHIAIMS.<br></font></div><div><font size="2"><br></font></div><div><font size="2">However, I would like to point that, when I consider the results of a BSSE calculation (majorly the one-body contribution results) and calculate the counterpoise correction (E2 = ((4)-(5)) +((6)-(7))), then I obtain <b>zero correction</b> to the adsorption energy (because the energy of 4 = 5 and 6 = 7). Even following eq13 of <a href="http://vergil.chemistry.gatech.edu/notes/cp.pdf" target="_blank">this</a> document by Prof. Sherrill, I am obtaining basically zero correction. Thus, I believe the printed value of counterpoise correction in the CP2K output is (1 - 5 - 7) and not <font size="2"> ((4)-(5)) +((6)-(7)))</font>. <br></font></div><div><font size="2"><br></font></div><div><font size="2"> </font><font size="2"><div><font size="2"><span style="font-family:Arial;text-align:center"><span>My runs with TZVP calculation are not finished yet and I will try to update the results when they are finished<span class="m_95735387508388023gmail-gr_ m_95735387508388023gmail-gr_3291 m_95735387508388023gmail-gr-alert m_95735387508388023gmail-gr_gramm m_95735387508388023gmail-gr_inline_cards m_95735387508388023gmail-gr_run_anim m_95735387508388023gmail-Style m_95735387508388023gmail-replaceWithoutSep" id="m_95735387508388023gmail-3291">. <font size="2">If you get time, could you please suggest anything else <font size="2">which I may need to change </font>in the input or anything you feel suspicious in the input?</font><br></span></span></span></font></div></font><font size="2"><br></font></div><div><font size="2">Here are the energies for all the terms which you have mentioned in the earlier email.<br></font></div><div><font size="2"><br></font></div><div><font size="2">System Geometry from Basis Energy (eV)<br></font> <font size="2"><br>1 A+B A+B A+B <span style="font-family:Arial;text-align:center">-267383.806</span><br>2 A A A <span style="font-family:Arial;text-align:center">-589.596</span> <br>3 B B B <span style="font-family:Arial;text-align:center">-266793.347</span><br>4 A A+B A <span style="font-family:Arial;text-align:center">-589.596 <span>(Take the A geometry from A+B and do a single point calculation)</span></span><br>5 A A+B A+B <span style="font-family:Arial;text-align:center">-589.596 (From one body contribution result of BSSE calculation)</span><br>6 B A+B B <span style="font-family:Arial;text-align:center">-266793.143 (Take the B geometry from A+B and do a single point calculation)</span> <br>7 B A+B A+B <span style="font-family:Arial;text-align:center">-266793.143 <span>(From one body contribution <span>result of <span class="m_95735387508388023gmail-gr_ m_95735387508388023gmail-gr_1076 m_95735387508388023gmail-gr-alert m_95735387508388023gmail-gr_spell m_95735387508388023gmail-gr_inline_cards m_95735387508388023gmail-gr_run_anim m_95735387508388023gmail-ContextualSpelling m_95735387508388023gmail-ins-del m_95735387508388023gmail-multiReplace" id="m_95735387508388023gmail-1076">BSSE</span> calculation</span>)</span></span></font></div><div><font size="2"><span style="font-family:Arial;text-align:center"><span><br></span></span></font></div><div><font size="2"><span style="font-family:Arial;text-align:center"><span>Thanks,</span></span></font></div><div><font size="2"><span style="font-family:Arial;text-align:center"><span>Sharma.</span></span></font><br></div></div><div class="gmail_extra"><span class=""><br clear="all"><div><div class="m_95735387508388023gmail_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 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 color="#000000">------------------------------<wbr>------------------------------<wbr>--------<br><font size="2" face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font color="#000000"><font size="2" face="arial, helvetica, sans-serif"><a href="http://www.bmwong-group.com/group-members/" target="_blank">http://www.bmwong-group.com/<wbr>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> <br></span><div><div class="h5"><div class="gmail_quote">On Sat, Jul 14, 2018 at 9:28 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> assuming you did all calculations correctly, you should have the following 7 energies ready<br> <br> System Geometry from Basis<br> <br> 1 A+B A+B A+B<br> 2 A A A<br> 3 B B B<br> 4 A A+B A<br> 5 A A+B A+B<br> 6 B A+B B<br> 7 B A+B A+B<br> <br> The uncorrected adsorption energy is : E1 = (1) - (2+3)<br> <br> Counterpoise correction energy is : E2 = ((4)-(5)) +((6)-(7))<br> <br> BSSE corrected adsorption energy is : Ea = E1 + E2<br> <br> <br> E1 is too negative because of BSSE.<br> Counterpoise correction is positive because larger basis stabilises systems.<br> Typically the counterpoise correction is 0-50% of the non-corrected energy<br> (depending on the system and the basis)<br> <br> regards<br> <br> Juerg<br> <span><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" target="_blank">hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ------------------------------<wbr>------------------------------<wbr>---<br> <br> -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br> </span>To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <span>From: "Sharma SRK Chaitanya Yamijala" <br> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> </span>Date: 07/14/2018 01:59AM<br> Subject: Re: [CP2K:10528] Huge difference in adsorption energies between CP2K and VASP with PBE<br> <div class="m_95735387508388023HOEnZb"><div class="m_95735387508388023h5"><br> I just want to add that, the energy of the CO obtained through the one body contributions (listed in the output of a BSSE calculation) and the energy of the optimized CO (in the same cell size but without the slab) is found to be exactly the same. To me, this suggests the current basis should be accurate enough as one should expect a larger effect of the BSSE on CO rather than on slab (as slab contributes to the large portion of basis functions of the total system). Kindly, let me know if my logic is wrong.<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/gr<wbr>oup-members/</a><br> <br> <br> On Fri, Jul 13, 2018 at 1:16 PM, Sharma SRK Chaitanya Yamijala <<a href="mailto:sharma...@gmail.com" target="_blank">sharma...@gmail.com</a>> wrote:<br> And I believe the increase in the adsorption energy could be because of the non-ground-state geometry of the "slab" during the BSSE calculation. The slab's absolute energy when considered in the monomer basis (for the ground state geometry) is -9804.47553 au and it is -9804.468056 au for the geometry in the dimer configuration (i.e. for the slab geometry in the "slab + CO" optimized geometry). <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/gr<wbr>oup-members/</a><br> <br> <br> On Fri, Jul 13, 2018 at 12:29 PM, Sharma SRK Chaitanya Yamijala <<a href="mailto:sharma...@gmail.com" target="_blank">sharma...@gmail.com</a>> wrote:<br> Dear Prof. Hutter,<br> <br> I have performed the BSSE corrections and the results are given below. Clearly, the BSSE corrected interaction energy is huge (~ 1 eV). If I consider this CP-corrected energy as the adsorption energy (I have calculated adsorption energy as Eads = EAB - EA -EB), then it will be too off from the VASP (-0.466 eV) or FHIAIMs (-0.595 eV) results. As mentioned, without BSSE the calculated adsorption energy is -0.863 eV. All the energies given are with Grimme's-D3 dispersion. Kindly, let me know if you have any comments about this.<br> <br> To check the accuracy of my basis set, I have started a run with TZVP basis (instead of DZVP) for adsorption energy calculation and I will update here.<br> <br> On a different note, the number of basis functions used for the calculation in FHIAIMS (6172) and CP2K (5660) is roughly the same.<br> -----------------------------<wbr>------------------------------<wbr>--------------------<br> - -<br> - BSSE RESULTS -<br> - -<br> - CP-corrected Total energy: 0.039208 -<br> - -<br> - 1-body contribution: -9804.468056 -<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> Thanks,<br> Sharma.<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/gr<wbr>oup-members/</a><br> <br> <br> On Fri, Jul 13, 2018 at 12:31 AM, <<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>> wrote:<br> Hi<br> <br> you are using a DZVP basis, this is rather small. Check the number<br> of basis functions. Do the same for the FHIaims calculation<br> and compare.<br> The cutoff of VASP cannot be compared to a local basis set.<br> <br> regards<br> <br> Juerg Hutter <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" target="_blank">hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> -----------------------------<wbr>------------------------------<wbr>----<br> <br> -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br> To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br> From: "Sharma SRK Chaitanya Yamijala" <br> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> Date: 07/12/2018 07:55PM<br> Subject: Re: [CP2K:10514] Huge difference in adsorption energies between CP2K and VASP with PBE<br> <br> <br> Dear Prof. Hutter,<br> <br> Thanks. I will try the BSSE correction with CP2K. Regarding k-point sampling, in both the softwares, I have used Gamma point only. Could you please elobarate your point on "size of basis sets" here? I don't know how should I compare VASP basis (plane waves) with CP2K (both PW and Gaussians)? I have converged the CUTOFFs in both the cases such that the energy differences are < 1 meV. <br> <br> Also, yesterday, I have performed similar calculations with FHIAims and I have obtained the adsorption energy (withOUT dispersion and BSSE corrections) as 0.412 eV which is again closer to the VASP result and to the result in the reference.<br> <br> Seeking your advice.<br> <br> Thanks,<br> Sincerely,<br> Sharma.<br> <br> On Thursday, July 12, 2018 at 12:11:59 AM UTC-7, jgh wrote:Hi <br> <br> my first guess: you didn't calculate the BSSE correction. <br> <br> other possible contributions: size of basis sets <br> k-point sampling <br> <br> regards <br> <br> Juerg Hutter <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" target="_blank">hut...@chem.uzh.ch</a> <br> Winterthurerstrasse 190 <br> CH-8057 Zürich, Switzerland <br> -----------------------------<wbr>------------------------------<wbr>---- <br> <br> -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- <br> To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <br> From: "Sharma SRK Chaitanya Yamijala" <br> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <br> Date: 07/12/2018 01:48AM <br> Subject: [CP2K:10507] Huge difference in adsorption energies between CP2K and VASP with PBE <br> <br> Dear CP2K members, <br> <br> I am calculating the adsorption energies of CO on ZnO (4x4-slab with 4 layers of ZnO(10-10) surface). The adsorption energy obtained from VASP is ~ 0.3 eV (without dispersion) and it is ~ 0.45 eV (with dispSECTION_PARAMETERS TRUEersion). However, when calculating the same system with CP2K (geometry is re-optimized), I am obtaining the energies 0.688 eV and 0.863 eV for without and with dispersion correction, respectively. <br> <br> The literature value is close to the VASP result. Here is the reference (kindly, see Table 2, C-down, 2x1 cell, Full). <br> <br> B Meyer and D Marx 2003 J. Phys.: Condens. Matter 15 L89 <br> <a href="http://iopscience.iop.org/article/10.1088/0953-8984/15/2/112/pdf" rel="noreferrer" target="_blank">http://iopscience.iop.org/art<wbr>icle/10.1088/0953-8984/15/2/<wbr>112/pdf</a> <br> <br> Could anyone give an advice on why there is such a discrepancy in the adsorption energies irrespective of using the same functional? <br> <br> I am attaching the geometry and the input file for your reference. <br> <br> Thanks, <br> Sharma. <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/g<wbr>roup-members/</a> <br> <br> <br> -- <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%2...@googlegroups.com" 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