<div dir="ltr">Hi,<div><br></div><div>the commented part </div><div><div> # <span class="Apple-tab-span" style="white-space:pre"> </span>&INTERACTION_POTENTIAL</div><div> # <span class="Apple-tab-span" style="white-space:pre"> </span> POTENTIAL_TYPE SHORTRANGE</div><div> # <span class="Apple-tab-span" style="white-space:pre"> </span> OMEGA 0.33</div><div> # <span class="Apple-tab-span" style="white-space:pre"> </span> CUTOFF_RADIUS 0.11</div><div> # <span class="Apple-tab-span" style="white-space:pre"> </span> T_C_G_DATA /opt/pkg/cp2k/2.6/dist/cp2k/data/t_c_g.dat</div><div> # <span class="Apple-tab-span" style="white-space:pre"> </span>&END INTERACTION_POTENTIAL</div>needs to be looked.</div><div><br></div><div>In your input, you don't have as said shortrange or truncated, you need to uncomment this part and put it into the HF</div><div><br></div><div>Or you can use a truncated one</div><div><br></div><div>
<p class="p1"><span class="s1"> &</span><span class="s2">INTER</span>ACTION_POTENTIAL</p>
<p class="p2"><span class="s1"> </span>POTENTIAL_TYPE<span class="s1"> </span><span class="s3">TRUNCATED</span></p>
<p class="p2"><span class="s1"> </span>CUTOFF_RADIUS<span class="s1"> </span><span class="s3">6.0 (Need to be tuned and <=Lcell/2)</span></p>
<p class="p3"> <span class="s4">T_C_G_DATA</span> /PATH/TO/t_c_g.dat</p>
<p class="p1"><span class="s1"> &</span>END<span class="s1"> </span><span class="s2">INTER</span>ACTION_POTENTIAL</p></div><div><p class="p1"><br></p><p class="p1"><br></p>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>