<div dir="ltr">OT calculations cannot be restarted in CP2K.<div><br></div><div>The error listed below results from using an existing WFN file and the appropriate coordinates from another CP2K MD run to start a new METADYNAMICS run. In my DFT section I have:</div><div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">FORCE_EVAL<br><br> METHOD QS <br></span><span style="color: #660;" class="styled-by-prettify"> &</span><span style="color: #000;" class="styled-by-prettify">DFT <br><br>    BASIS_SET_FILE_NAME BASIS_MOLOPT <br>    POTENTIAL_FILE_NAME GTH_POTENTIALS <br>    WFN_RESTART_FILE_NAME XXX</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">RESTART</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">wfn <br>    UKS<br>    RELAX_MULTIPLICITY </span><span style="color: #066;" class="styled-by-prettify">0.15</span><span style="color: #000;" class="styled-by-prettify"><br><br></span><span style="color: #000;" class="styled-by-prettify"><span class="styled-by-prettify" style="color: rgb(102, 102, 0);">  &</span><span class="styled-by-prettify">SCF</span><br><br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">OT <br><br>      PRECONDITIONER FULL_SINGLE_INVERSE<br>      MINIMIZER CG</span></div><div class="subprettyprint"><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"> OT<br></span><span style="color: #000;" class="styled-by-prettify"><br>    EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">1.0E-6</span><span style="color: #000;" class="styled-by-prettify"><br>    SCF_GUESS RESTART<br>    MAX_SCF </span><span style="color: #066;" class="styled-by-prettify">100</span><span style="color: #000;" class="styled-by-prettify"><br><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"> SCF<br><br><span class="styled-by-prettify"> </span><span class="styled-by-prettify" style="color: rgb(102, 102, 0);">&</span><span class="styled-by-prettify" style="color: rgb(0, 0, 136);">END</span><span class="styled-by-prettify"> DFT<br></span><br> &SUBSYS ...<br><br></span><font color="#666600"><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"> FORCE_EVAL</span></font><span style="color: #000;" class="styled-by-prettify"><br><br></span></div></code></div><div>However, after searching the manual I can't find an option to add MOs to OT calculations. I also don't understand why I need to considering that, in the output of the calculation I am starting from, all spins are already paired. <br></div><div><br></div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Spin</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #000;" class="styled-by-prettify"> <br><br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of electrons</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1993</span><span style="color: #000;" class="styled-by-prettify"> <br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of occupied orbitals</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1993</span><span style="color: #000;" class="styled-by-prettify"> <br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of molecular orbitals</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1993</span><span style="color: #000;" class="styled-by-prettify"> <br><br><br> </span><span style="color: #606;" class="styled-by-prettify">Spin</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"> <br><br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of electrons</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1993</span><span style="color: #000;" class="styled-by-prettify"> <br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of occupied orbitals</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1993</span><span style="color: #000;" class="styled-by-prettify"> <br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of molecular orbitals</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1993</span><span style="color: #000;" class="styled-by-prettify"> <br> <br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of orbital functions</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">15770</span><span style="color: #000;" class="styled-by-prettify"> <br><br> </span><span style="color: #606;" class="styled-by-prettify">Number</span><span style="color: #000;" class="styled-by-prettify"> of independent orbital functions</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">15770</span><span style="color: #000;" class="styled-by-prettify"> <br><br><br> </span><span style="color: #606;" class="styled-by-prettify">Extrapolation</span><span style="color: #000;" class="styled-by-prettify"> method</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> initial_guess <br><br><br> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">04</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #066;" class="styled-by-prettify">08</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #066;" class="styled-by-prettify">41</span><span style="color: #000;" class="styled-by-prettify"> WARNING </span><span style="color: #008;" class="styled-by-prettify">in</span><span style="color: #000;" class="styled-by-prettify"> qs_mo_types</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">set_mo_occupation_2 </span><span style="color: #660;" class="styled-by-prettify">::</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">All</span><span style="color: #000;" class="styled-by-prettify"> alpha </span><span style="color: #606;" class="styled-by-prettify">MOs</span><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"> <br><br> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> are occupied</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Add</span><span style="color: #000;" class="styled-by-prettify"> more alpha </span><span style="color: #606;" class="styled-by-prettify">MOs</span><span style="color: #000;" class="styled-by-prettify"> to allow </span><span style="color: #008;" class="styled-by-prettify">for</span><span style="color: #000;" class="styled-by-prettify"> a higher multiplicity </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"><br><br><br></span></div></code></div></div></div>