<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"><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 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 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 12:31 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/<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/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>