<div dir="ltr"><div>Dear CP2K users,</div><div><br></div><div>I am trying to use the SCCS solvent model to optimize a H2O molecule in solvent and calculate the solvation energy.<br></div><div>I found that during the structure optimization, the total energy jumps up almost 3 eV, but the structure of H2O still looks good.</div><div>Finally, with the energy obtained in solvent ( -17.07615353442375 a.u.) and energy in vacuum (-17.22203206260123), the solvation energy is positive.<br></div><div>Therefore, there must be something wrong in the calculations, but I can not figure it out.<br></div><div></div><div><br></div><div><br></div><div>grep "Total energy:" cp2k.out gives:<br></div><div><br></div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.22994560779211</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23016218028583</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23052945533816</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23057483762070</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23059795728501</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23061684603447</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23062875959604</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23063230147527</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23063606787884</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23458599053544</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07789974445440</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23050622895307</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23059409756609</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23153569898144</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23062905094530</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23063896643257</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.06258564479369</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23061553671926</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23064419320881</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23017384159302</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.09997174618866</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23053249119082</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23061888501270</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23062632201262</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.10641501376824</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23063629047595</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23099984646603</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.11100171504137</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.10215507558170</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.13946950681089</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.05320236101690</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.23214150951693</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.14172122406513</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.05319840556444</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.06170695684858</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.11231720859150</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07455263629729</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07623660559768</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07963295606425</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07859069368490</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07694563368373</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07637515123947</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07632103460653</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07605114342309</span><span style="color: #000;" class="styled-by-prettify"><br>  </span><span style="color: #606;" class="styled-by-prettify">Total</span><span style="color: #000;" class="styled-by-prettify"> energy</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify">                                               </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">17.07615353442375</span></div></code></div><br><br></div><div>Here is the input file:</div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><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>   </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">DFT<br>      UKS<br>      BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL<br>      BASIS_SET_FILE_NAME BASIS_MOLOPT<br>      POTENTIAL_FILE_NAME GTH_POTENTIALS<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">MGRID<br>         CUTOFF </span><span style="color: #066;" class="styled-by-prettify">400</span><span style="color: #000;" class="styled-by-prettify"><br>         COMMENSURATE<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"> MGRID<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">QS<br>         EXTRAPOLATION PS<br>         EXTRAPOLATION_ORDER </span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #000;" class="styled-by-prettify"><br>         EPS_DEFAULT  </span><span style="color: #066;" class="styled-by-prettify">1.0E-12</span><span style="color: #000;" class="styled-by-prettify"><br>         MAP_CONSISTENT 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"> QS<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">PRINT<br>         </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SCCS ON<br>            </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">EACH<br>               QS_SCF </span><span style="color: #066;" class="styled-by-prettify">1</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"> EACH<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"> SCCS<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"> PRINT<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SCCS<br>         ALPHA </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #000;" class="styled-by-prettify">N</span><span style="color: #660;" class="styled-by-prettify">*</span><span style="color: #000;" class="styled-by-prettify">m</span><span style="color: #660;" class="styled-by-prettify">^-</span><span style="color: #066;" class="styled-by-prettify">1</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">0.02</span><span style="color: #000;" class="styled-by-prettify"><br>         GAMMA </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #000;" class="styled-by-prettify">mN</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">m</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">0.0</span><span style="color: #000;" class="styled-by-prettify"><br>         BETA </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #606;" class="styled-by-prettify">GPa</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">0.08</span><span style="color: #000;" class="styled-by-prettify"><br>         DELTA_RHO </span><span style="color: #066;" class="styled-by-prettify">2.0E-5</span><span style="color: #000;" class="styled-by-prettify"><br>         DERIVATIVE_METHOD CD5<br>         DIELECTRIC_CONSTANT </span><span style="color: #066;" class="styled-by-prettify">6.02</span><span style="color: #000;" class="styled-by-prettify"><br>         EPS_SCCS </span><span style="color: #066;" class="styled-by-prettify">1.0E-10</span><span style="color: #000;" class="styled-by-prettify"><br>         EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">0.03</span><span style="color: #000;" class="styled-by-prettify"><br>         MAX_ITER </span><span style="color: #066;" class="styled-by-prettify">100</span><span style="color: #000;" class="styled-by-prettify"><br>         METHOD </span><span style="color: #606;" class="styled-by-prettify">Andreussi</span><span style="color: #000;" class="styled-by-prettify"><br>         MIXING </span><span style="color: #066;" class="styled-by-prettify">0.6</span><span style="color: #000;" class="styled-by-prettify"><br>         </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">ANDREUSSI<br>            RHO_MAX </span><span style="color: #066;" class="styled-by-prettify">0.003</span><span style="color: #000;" class="styled-by-prettify"><br>            RHO_MIN </span><span style="color: #066;" class="styled-by-prettify">0.0003</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"> ANDREUSSI<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"> SCCS<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SCF<br>         EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">1.0E-7</span><span style="color: #000;" class="styled-by-prettify"><br>         MAX_SCF </span><span style="color: #066;" class="styled-by-prettify">31</span><span style="color: #000;" class="styled-by-prettify"><br>         SCF_GUESS RESTART<br>         </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">OT<br>            ENERGY_GAP </span><span style="color: #066;" class="styled-by-prettify">0.002</span><span style="color: #000;" class="styled-by-prettify"><br>            LINESEARCH </span><span style="color: #066;" class="styled-by-prettify">2PNT</span><span style="color: #000;" class="styled-by-prettify"><br>            PRECONDITIONER FULL_ALL<br>            MINIMIZER DIIS<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: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">OUTER_SCF<br>            EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">1.0E-7</span><span style="color: #000;" class="styled-by-prettify"><br>            MAX_SCF </span><span style="color: #066;" class="styled-by-prettify">20</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"> OUTER_SCF<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>      </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">XC_FUNCTIONAL PBE<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>      </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<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"> DFT<br>   </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SUBSYS<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">KIND H<br>         BASIS_SET TZVP</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">MOLOPT</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">GTH<br>         POTENTIAL GTH</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">PBE</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">q1<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"> KIND<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">KIND O<br>         BASIS_SET TZVP</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">MOLOPT</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">GTH<br>         POTENTIAL GTH</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">PBE</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">q6<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"> KIND<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">COORD<br>         O </span><span style="color: #066;" class="styled-by-prettify">7.424704500000000706e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">9.621645000000000891e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1.106072519999999848e+01</span><span style="color: #000;" class="styled-by-prettify"><br>         H </span><span style="color: #066;" class="styled-by-prettify">7.912573799999999657e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1.000790999999999897e+01</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1.180680414000000056e+01</span><span style="color: #000;" class="styled-by-prettify"><br>         H </span><span style="color: #066;" class="styled-by-prettify">6.473416799999999860e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">9.760409999999998476e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1.119866495999999856e+01</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"> COORD<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">CELL<br>         PERIODIC XYZ<br>         A </span><span style="color: #066;" class="styled-by-prettify">1.641000000000000014e+01</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">0.000000000000000000e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">0.000000000000000000e+00</span><span style="color: #000;" class="styled-by-prettify"><br>         B </span><span style="color: #066;" class="styled-by-prettify">0.000000000000000000e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1.650000000000000000e+01</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">0.000000000000000000e+00</span><span style="color: #000;" class="styled-by-prettify"><br>         C </span><span style="color: #066;" class="styled-by-prettify">0.000000000000000000e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">0.000000000000000000e+00</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">1.824599999999999866e+01</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"> CELL<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"> SUBSYS<br>   </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">PRINT<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">FORCES ON<br>         LOG_PRINT_KEY 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"> FORCES<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"> PRINT<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"> FORCE_EVAL<br><br></span></div></code></div><br><br></div><div>I greatly appreciate any suggestions on fixing this. <br></div><div><br></div><div>Thank you very much.</div><div><br>Best Regards,</div><div><br></div><div>Geng<br></div><div><br></div></div>