<div dir="ltr">Dear all,<div><br></div><div>I am a beginner in cp2k. I am working on the metal complex, some paper use the OPBE exchange correlation functional. I tried to set up the &XC section but I am not sure whether it's right or not. I am wondering anybody who are familiar with OPBE please help me point out if anything is wrong. </div><div><br></div><div>







<p class="p1"><span class="s1"><b>&XC</b></span></p>
<p class="p1"><span class="s2">     </span><span class="s1"><b>&VDW_POTENTIAL</b></span></p>
<p class="p2"><span class="s1">         </span><span class="s3"><b>DISPERSION_FUNCTIONAL</b></span><span class="s1"> PAIR_POTENTIAL</span></p>
<p class="p1"><span class="s2">         </span><span class="s1"><b>&PAIR_POTENTIAL</b></span></p>
<p class="p2"><span class="s1">             </span><span class="s3"><b>TYPE</b></span><span class="s1"> DFTD2</span></p>
<p class="p3"><span class="s2">             </span><span class="s1"><b>REFERENCE_FUNCTIONAL</b></span><span class="s2"> PBE</span></p>
<p class="p1"><span class="s2">         </span><span class="s1"><b>&END PAIR_POTENTIAL</b></span></p>
<p class="p1"><span class="s2">     </span><span class="s1"><b>&END VDW_POTENTIAL</b></span></p>
<p class="p1"><span class="s2">         </span><span class="s1"><b>&XC_FUNCTIONAL</b></span></p>
<p class="p2"><span class="s1">           </span><span class="s4"><b>&PBE</b></span></p>
<p class="p2"><span class="s1">             </span><span class="s3"><b>SCALE_X</b></span><span class="s1"> 0</span></p>
<p class="p2"><span class="s1">             </span><span class="s3"><b>SCALE_C</b></span><span class="s1"> 1</span></p>
<p class="p2"><span class="s1">           </span><span class="s4"><b>&END</b></span></p>
<p class="p2"><span class="s1">           </span><span class="s4"><b>&OPTX</b></span></p>
<p class="p2"><span class="s1">             </span><span class="s3"><b>SCALE_X</b></span><span class="s1"> 1</span></p>
<p class="p2"><span class="s1">           </span><span class="s4"><b>&END OPTX</b></span></p>
<p class="p1"><span class="s2">         </span><span class="s1"><b>&END XC_FUNCTIONAL</b></span></p><p class="p1"><span class="s1"><b>&END XC</b></span></p><p class="p1"><span class="s1"><b><br></b></span></p><p class="p1">Many thanks</p><p class="p1">Jiamin Wang</p></div></div>