<div dir="ltr"><div>Dear Prof. Hutter,</div><div><br></div><div>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></div><div><br></div><div>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.</div><div><br></div><div>Seeking your advice.</div><div><br></div><div>Thanks,</div><div>Sincerely,</div><div>Sharma.<br></div><br>On Thursday, July 12, 2018 at 12:11:59 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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="javascript:" target="_blank" gdf-obfuscated-mailto="jz6mdpKBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="jz6mdpKBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- <br>To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="jz6mdpKBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <br>From: "Sharma SRK Chaitanya Yamijala" <br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="jz6mdpKBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">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 dispersion). 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" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fiopscience.iop.org%2Farticle%2F10.1088%2F0953-8984%2F15%2F2%2F112%2Fpdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHLpDw4PcAUYq8u-ATKcofnGftA9A';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fiopscience.iop.org%2Farticle%2F10.1088%2F0953-8984%2F15%2F2%2F112%2Fpdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHLpDw4PcAUYq8u-ATKcofnGftA9A';return true;">http://iopscience.iop.org/<wbr>article/10.1088/0953-8984/15/<wbr>2/112/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/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;">http://www.bmwong-group.com/<wbr>group-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="javascript:" target="_blank" gdf-obfuscated-mailto="jz6mdpKBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>. <br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="jz6mdpKBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. <br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</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></blockquote></div>