<div dir="ltr">Thanks appreciate your help !<br><br>On Saturday, June 6, 2015 at 4:02:34 PM UTC+5:30, Rolf David wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Abhishek<div><br>It comes from fact than the MOLOPT basis set is very diffuse, so for the HF exchange is very very long, if I remember correctly.</div><div>You can either use the GTH_BASIS or use the ADMM methods (<span>(1) </span><span> </span><span>Guidon, M.; Hutter, J.; Vandevondele, J. </span><i>J. Chem. Theory Comput.</i><span> </span><b>2010</b><span>, </span><i>6</i><span>, 2348.), but with B3LYP, I have no idea how to use it, or you can go with the GAPW/All-Electron and "classical" basis sets (6-31+G*, for exemple)</span></div><div><span><br></span></div><div><span>Also you can read: </span></div><div><span>(1) </span><span> </span><span>Guidon, M.; Schiffmann, F.; Hutter, J.; Vandevondele, J. </span><i>J. Chem. Phys.</i><span> </span><b>2008</b><span>, </span><i>128</i><span>.</span></div><p style="margin-left:32pt"></p><p style="margin-left:32pt">(2)  Guidon, M.; Hutter, J.; VandeVondele, J. <i>J. Chem. Theory Comput.</i> <b>2009</b>, <i>5</i>, 3010.</p><div><div><br>I think if you do a search on this googlegroup, you'll find more information</div><div><br></div><div>Y</div><br>On Friday, June 5, 2015 at 6:19:19 AM UTC+2, Abhishek Bagusetty wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi All,<div><br></div><div>I am trying to do a single point energy calculation of a graphene based system using B3LYP hybrid functional and have been constantly getting this warning. Although the WARNING is pretty descriptive but any corrections to the concerned section did not yield any fruitful results. </div><div><br></div><div>A quick summary of the system and calculations - Graphene based system with PERIODIC in XYZ. Single Point Energy calculations are performed with B3LYP level of theory. I have looked into the test cases for hybrid functions but haven't made any progress with that. </div><div><br></div><div>I have attached the input and output file and any pointers related to this issue is greatly appreciated. </div><div><br></div><div><div style="border:1px solid rgb(187,187,187);word-wrap:break-word;background-color:rgb(250,250,250)"><code><div><p><span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#066">23</span><span style="color:#660">:</span><span style="color:#066">45</span><span style="color:#660">:</span><span style="color:#066">43</span><span style="color:#000"> WARNING </span><span style="color:#008">in</span><span style="color:#000"> hfx_types</span><span style="color:#660">:</span><span style="color:#000">hfx_create_neighbor_<wbr>cells </span><span style="color:#660">::</span><span style="color:#000"> </span><span style="color:#606">Periodic</span><span style="color:#000">   </span><span style="color:#660">***</span></span></p><p><span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#606">Hartree</span><span style="color:#000"> </span><span style="color:#606">Fock</span><span style="color:#000"> calculation requested without </span><span style="color:#008">use</span><span style="color:#000"> of a truncated </span><span style="color:#008">or</span><span style="color:#000">      </span><span style="color:#660">***</span></span></p><p><span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> shortrange potential</span><span style="color:#660">.</span><span style="color:#000"> </span><span style="color:#606">This</span><span style="color:#000"> may lead to unphysical total energies</span><span style="color:#660">.</span><span style="color:#000"> </span><span style="color:#606">Use</span><span style="color:#000"> </span><span style="color:#660">***</span></span></p><p><span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> a truncated  potential to avoid possible problems</span><span style="color:#660">.</span><span style="color:#000"> hfx_types</span><span style="color:#660">.</span><span style="color:#000">F line   </span><span style="color:#660">***</span></span></p><p><span><span style="color:#000"> </span><span style="color:#660">***</span><span style="color:#000"> </span><span style="color:#066">1436</span><span style="color:#000">                                                                  </span><span style="color:#660">***</span></span></p></div></code></div><br><br></div><div>Thanks !<br></div><div>Abhishek</div></div></blockquote></div></div></blockquote></div>