<div dir="ltr"><div>Hi Gabriele,</div><div><br></div><div>Thanks for your suggestions. I too have thought about the vacuum space and I have already submitted some jobs with higher vacuum (Till now, I have used 15 Ang vacuum. Now, I have submitted with 20 Ang vacuum space along with TZV2P basis) and I will try to update them when they complete. Can you please suggest which Poisson solvers are best for the XY periodicity and may I know whether there is any possibility to include such dipole-correction schemes with CP2K?<br></div><div><br></div><div>Regarding 2x1 cell, yes, I have indeed started with this cell but I couldn't optimize this cell using CP2K (even with 10x10x1 k-mesh) and 1000 Ry cutoff. It always goes to very high energies right from the first geometry cycle (I have started from an already optimized geometry. Also, the same geometry, when extended to form 4x4 or 6x3 runs fine with CP2K. So, I believe the problem of convergence could be because of the k-point related issues for the non-cubic cells in CP2K). So, I switched to a 4x4 cell, directly (which I could optimize).</div><div><br></div><div>Regarding coverages, yes, I have performed many coverage dependent studies on a 6x3 cell (with DZVP basis) and I found the energy per adsorbate to be almost the same for all of them (-0.83 eV for 9 COs to -0.86 eV for 1 CO). A 6x3 cell with 9 COs will be equivalent to a 2x1 cell with 1 CO (we confirmed this by calculating the energy per adsorbate values for 2x1 (-0.265 eV) and 6x3 (-0.267 eV) cells using VASP. With VASP, I could converge both 2x1 cell and 6x3 cells). <br></div><div><br></div><div>Thanks,<br></div><div>Sharma.<br></div><div class="gmail_extra"><br clear="all"><div><div class="m_-472025025552515255gmail_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><div class="gmail_quote">On Wed, Jul 18, 2018 at 2:06 AM, Gabriele <span dir="ltr"><<a href="mailto:gabri...@gmail.com" target="_blank">gabri...@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">Hello,<div><br></div><div>I had a look at the paper you mentioned <a href="http://iopscience.iop.org/article/10.1088/0953-8984/15/2/112/pdf" rel="nofollow" target="_blank">http://iopscience.io<wbr>p.org/article/10.1088/0953-898<wbr>4/15/2/112/pdf</a>. It seems that the number you gave is 0.32 eV. This is for a 2x1 structure, which is 1/2ML coverage as quoted in the table. 1ML coverage is defined by 1 CO molecule adsorbed per surface Zn atom. However, the coverage in your input structure is much smaller, i.e. 1/16ML, as there is only one CO molecule per 16 ZnO surface unit cells. Is the input you posted the same input you used to get the values of the adsorption energies reported above? Did you indeed adsorb 8 CO molecules in a 2x1 periodicity?</div><div><br></div><div>On a probably less important note, the paper you quoted has also applied a dipole correction. Although CO has a small dipole, this might play a role, so you might want to consider removing the periodicity along z or check the results running also a larger vacuum region.</div><div><br></div><div>Cheers,</div><div>Gabriele</div><div><div><div class="m_-472025025552515255h5"><br><br>On Tuesday, July 17, 2018 at 9:46:32 PM UTC+2, Sharma SRK Chaitanya Yamijala wrote:</div></div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_-472025025552515255h5"><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></div><div><div><div class="m_-472025025552515255h5"><br clear="all"><div><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 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/" rel="nofollow" target="_blank">http://www.bmwong-group.com/gr<wbr>oup-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></div><div class="gmail_quote"><span>On Mon, Jul 16, 2018 at 11:07 AM, Sharma SRK Chaitanya Yamijala <span dir="ltr"><<a rel="nofollow">shar...@gmail.com</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"><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" rel="nofollow" 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>. <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>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></span><div><span><span><br clear="all"><div><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 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/" rel="nofollow" target="_blank">http://www.bmwong-group.com/gr<wbr>oup-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></span><div><div><div class="gmail_quote"><span>On Sat, Jul 14, 2018 at 9:28 AM, <span dir="ltr"><<a rel="nofollow">hut...@chem.uzh.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>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><span><span><br>
------------------------------<wbr>------------------------------<wbr>--<br>
Juerg Hutter Phone : ++41 44 635 4491<br>
Institut für Chemie C FAX : ++41 44 635 6838<br></span><span>
Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a><br>
<a href="https://maps.google.com/?q=Winterthurerstrasse+190+%0D%0ACH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g" target="_blank">Winterthurerstrasse 190</a><br>
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------------------------------<wbr>------------------------------<wbr>---<br>
<br>
-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----<br>
</span></span><span>To: <a rel="nofollow">cp...@googlegroups.com</a><br>
<span>From: "Sharma SRK Chaitanya Yamijala" <br>
Sent by: <a rel="nofollow">cp...@googlegroups.com</a><br>
</span></span><span>Date: 07/14/2018 01:59AM<br>
Subject: Re: [CP2K:10528] Huge difference in adsorption energies between CP2K and VASP with PBE<br>
</span><div><div><span><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="nofollow" target="_blank">http://www.bmwong-group.com/gr<wbr>oup-members/</a><br>
<br>
<br></span><span>
On Fri, Jul 13, 2018 at 1:16 PM, Sharma SRK Chaitanya Yamijala <<a rel="nofollow">shar...@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="nofollow" target="_blank">http://www.bmwong-group.com/gr<wbr>oup-members/</a><br>
<br>
<br></span><span>
On Fri, Jul 13, 2018 at 12:29 PM, Sharma SRK Chaitanya Yamijala <<a rel="nofollow">shar...@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="nofollow" target="_blank">http://www.bmwong-group.com/gr<wbr>oup-members/</a><br>
<br>
<br></span><span>
On Fri, Jul 13, 2018 at 12:31 AM, <<a rel="nofollow">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></span><span>
Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a><br>
<a href="https://maps.google.com/?q=Winterthurerstrasse+190+%0D%0A%C2%A0CH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g" target="_blank">Winterthurerstrasse 190</a><br>
CH-8057 Zürich, Switzerland<br>
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<br>
-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----<br></span>
To: "cp2k" <<a rel="nofollow">cp...@googlegroups.com</a>><div><div class="m_-472025025552515255h5"><br>
From: "Sharma SRK Chaitanya Yamijala" <br>
Sent by: <a rel="nofollow">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>hut...@chem.uzh.ch</a> <br>
<a href="https://maps.google.com/?q=Winterthurerstrasse+190++%0D%0A%C2%A0CH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g" target="_blank">Winterthurerstrasse 190 </a><br>
CH-8057 Zürich, Switzerland <br>
-----------------------------<wbr>------------------------------<wbr>---- <br>
<br>
-----<a>cp...@googlegroups.com</a> wrote: ----- <br>
To: <a>cp...@googlegroups.com</a> <br>
From: "Sharma SRK Chaitanya Yamijala" <br>
Sent by: <a>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="nofollow" target="_blank">http://iopscience.iop.org/art<wbr>icle/10.1088/0953-8984/15/2/11<wbr>2/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>
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