<div dir="ltr">Dear forum,<div><br></div><div>I am new to hybrid functionals in cp2k and would like to do a calculation using the MCY3 functional (see <a href="http://scitation.aip.org/content/aip/journal/jcp/126/19/10.1063/1.2741248" style="line-height: 18px;">http://scitation.aip.org/content/aip/journal/jcp/126/19/10.1063/1.2741248</a> for the corresponding publication). There are some hints in the cp2k documentation, but I haven't quite figured out how to set it up. </div><div><br></div><div>Currently, my XC section looks like this</div><div><br></div><div><div class="prettyprint" style="border: 1px solid rgb(187, 187, 187); word-wrap: break-word; background-color: rgb(250, 250, 250);"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">XC<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">ADIABATIC_RESCALING<br> LAMBDA </span><span style="color: #066;" class="styled-by-prettify">0.71</span><span style="color: #000;" class="styled-by-prettify"><br> OMEGA </span><span style="color: #066;" class="styled-by-prettify">0.2</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> ADIABATIC_RESCALING<br><br><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">XC_FUNCTIONAL<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">BECKE88_LR_ADIABATIC<br> LAMBDA </span><span style="color: #066;" class="styled-by-prettify">0.71</span><span style="color: #000;" class="styled-by-prettify"><br> OMEGA </span><span style="color: #066;" class="styled-by-prettify">0.2</span><span style="color: #000;" class="styled-by-prettify"><br> SCALE_X </span><span style="color: #066;" class="styled-by-prettify">1.05601</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> BECKE88_LR_ADIABATIC<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">LYP_ADIABATIC<br> LAMBDA </span><span style="color: #066;" class="styled-by-prettify">0.71</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> LYP_ADIABATIC<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> XC_FUNCTIONAL<br><br><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">HF<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SCREENING<br> EPS_SCHWARZ </span><span style="color: #066;" class="styled-by-prettify">1.0E-9</span><span style="color: #000;" class="styled-by-prettify"><br> EPS_SCHWARZ_FORCES </span><span style="color: #066;" class="styled-by-prettify">1.0E-9</span><span style="color: #000;" class="styled-by-prettify"><br> SCREEN_ON_INITIAL_P T<br> SCREEN_P_FORCES T<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> SCREENING<br> FRACTION </span><span style="color: #066;" class="styled-by-prettify">0.94399</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> HF<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> XC</span></div></code></div><div><br></div></div><div>but cp2k complains</div><div><br></div><div><div class="prettyprint" style="border: 1px solid rgb(187, 187, 187); word-wrap: break-word; background-color: rgb(250, 250, 250);"><code class="prettyprint"><div class="subprettyprint"><div class="subprettyprint">*****************************************************************************</div><div class="subprettyprint"> *** 18:22:25 ERRORL2 in xc_adiabatic_utils:rescale_xc_potential processor ***</div><div class="subprettyprint"> *** 0 :: err=-300 For this kind of adiababatic hybrid functional 2 HF ***</div><div class="subprettyprint"> *** sections have to be provided. Please check your input file. ***</div><div class="subprettyprint"> *****************************************************************************</div></div></code></div><div><br></div>Could you please explain, why I need two HF sections and what they should contain? Please also point out other mistakes in the XC section, if you see any. </div><div>Attached you find the complete input (which is simply a test for H2O).</div><div><br></div><div>Thanks a lot,</div><div><br></div><div>Best,</div><div>Leopold<br><br></div>
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