<div dir="ltr"> <div>Dear Juerg,</div><div>I am facing a serious problem getting the right HOMO-LUMO gap for an isolated C60. I've a pending draft on C60 adsorption and I don't have any more the ADF license. So I thought cp2k might be the best alternative. So I started calculating the C60 gap. The problem is that I am still far from the C60 experimental gap of around 5 eV.</div><div>the PBE, B3LYP , and PBE0 (using either GTH or MOLOPT DZVP basis set) calculations gave 1.62 eV, 2.64, and 2.90 eV, respectively.</div><div>As the ADF B3LYP All electron-STO basis set calculations gave around 4.7 eV I thought that a cp2k B3LYP all electron-GTO basis set would give a similar value...But apparently it is not the case. Indeed, I've got similar values to the pseudopotential calculations: 1.65, 2.69, and 2.95 eV.</div><div>So I am wondering whether this is due to the fact that the ADF calculations were done using STO, which are more efficient than GTO. If it is the case which other GTO basis should I take to get the right gap. Or is there some problems in my settings (inputs).</div><div>Please find attached the inputs for these calculations (6 inputs).</div><div>I would like to tell you that the calculations are converged without any problem even the hybrid ones as I started these calculations from a PBE pre-converged calculation. </div><div>Many many thanks for your help,</div><div>Samir </div>Le mardi 6 décembre 2016 14:05:45 UTC+1, jgh a écrit :<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi your definition of the HF section is not correct: &HF &SCREENING EPS_SCHWARZ 1.0E-12 &END &MEMORY MAX_MEMORY 100 &END &INTERACTION_POTENTIAL POTENTIAL_TYPE MIX_CL OMEGA 0.33 SCALE_LONGRANGE 0.94979 SCALE_COULOMB 0.18352 &END &END If you want to reproduce the G09 results, I would also take the WAVELET solver (not MT), remove the XC_GRID section (no smoothing) and maybe increase the cutoff. You can find some examples in tests/QS/regtest-hybrid-3 and 4. If you want to optimize speed I would use GPW and pseudopotentials together with the ADMM method. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="HH6tHbl7CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="HH6tHbl7CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="HH6tHbl7CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Kun-Han Lin Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="HH6tHbl7CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 12/06/2016 01:10PM Subject: [CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations Dear CP2K users, Recently, I want to use CP2K to do umbrella sampling with the QM/MM method. The system is composed of a Cl anion and neutral molecule (closed shell system). I first compared the static energy-distance curve calculated by CP2K and Gaussian under the same QM condition (CAM-B3LYP, 6-311G**, I also tried adding diffuse function in Gaussian, the results are similar to that without diffuse function). However, the results from CP2K give incorrect long-range behavior and the SCF also does not converge (especially in when the monomer are largely separated, I put in CP2K result.pdf file). Therefore, I'd like to know if there is some error in my input file. I attach it in this file as well (CAM-B3LYP.inp). Note that we do need to use a range-separated functional for describing this system properly. Finally, I'd like to know if there is some setting to make this long-range exchange computations accurate and efficient. Since we want to do sampling, efficiency is a critical issue. If you have advice or any suggestion, please let me know. Many thanks in advance. Best, Kun-Han Lin PhD student LCMD Ecole Polytechnique Fédérale de Lausanne (EPFL) EPFL SB ISIC LCMD BCH 5312 (Bât. BCH) CH-1015 Lausanne Switzerland E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="HH6tHbl7CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">kun-...@epfl.ch</a> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="HH6tHbl7CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="HH6tHbl7CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. 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/group/cp2k</a>. 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/optout</a>. [attachment "CP2K result.pdf" removed by Jürg Hutter/at/UZH] [attachment "CAM-B3LYP.inp" removed by Jürg Hutter/at/UZH] </blockquote></div>