<div dir="ltr"><div>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></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 Fri, Jul 13, 2018 at 1:16 PM, 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">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></div><div class="gmail_extra"><span class=""><br clear="all"><div><div 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 Fri, Jul 13, 2018 at 12:29 PM, 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>Dear Prof. Hutter,</div><div><br></div><div>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.</div><div><br></div><div>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></div><div><br></div><div><div>On a different note, the number of basis functions used for the calculation in FHIAIMS (6172) and CP2K (5660) is roughly the same.</div><br></div><div> -----------------------------<wbr>------------------------------<wbr>--------------------<br> - <wbr> <wbr> -<br> - <wbr> BSSE RESULTS <wbr> -<br> - <wbr> <wbr> -<br> - CP-corrected Total energy: 0.039208 -<br> - <wbr> <wbr> -<br> - 1-body contribution: -9804.468056 -<br> - 1-body contribution: -21.667247 -<br> - <wbr> <wbr> -<br> - 2-body contribution: 9826.174511 -<br> - BSSE-free interaction energy: 9826.174511 -<br> -----------------------------<wbr>------------------------------<wbr>--------------------<br></div><div><br></div><div>Thanks,<br></div><div>Sharma.<br></div></div><div class="gmail_extra"><span><br clear="all"><div><div 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/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><div><div><div class="gmail_quote">On Fri, Jul 13, 2018 at 12:31 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> 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> <span><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>Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a><br> <span>Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ------------------------------<wbr>------------------------------<wbr>---<br> <br> </span>-----<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> <span>From: "Sharma SRK Chaitanya Yamijala" <br> </span>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> <div><div><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> </div></div>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> <span> <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/arti<wbr>cle/10.1088/0953-8984/15/2/112<wbr>/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/gr<wbr>oup-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" target="_blank">cp2k+...@googlegroups.com</a>. <br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">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/grou<wbr>p/cp2k</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/op<wbr>tout</a>. <br> <br> <br> [attachment "1CO_on_opt_4x4_slab.xyz" removed by Jürg Hutter/at/UZH] <br> [attachment "zno_bulk.inp" removed by Jürg Hutter/at/UZH] <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> </span> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> <div><div> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">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/grou<wbr>p/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/op<wbr>tout</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/tjXJMpIfVx8/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/to<wbr>pic/cp2k/tjXJMpIfVx8/unsubscri<wbr>be</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">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/grou<wbr>p/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/op<wbr>tout</a>.<br> </div></div></blockquote></div><br></div></div></div> </blockquote></div><br></div></div></div> </blockquote></div><br></div>