<div dir="ltr">Dear CP2K expert,<div><br></div><div>i am currently optimizing my molecule by using DFTB method.</div><div><br></div><div>i found there is an error as per below captured:</div><div><br></div><div><div> *** 18:27:03 WARNING in qs_scf_post_dftb:scf_post_calculation_dftb :: ***</div><div> *** UNIMPLEMENTED, Hirschfeld charges not available for DFTB method.  ***</div></div><div><br></div><div>although i will not stop my calculation, is there any way to disable this error in my output file?</div><div><br></div><div>i didnt request any print for Hirschfeld in<font color="#000000">  <span style="font-family: monospace; text-transform: uppercase;">/</span>FORCE_EVAL<span style="font-family: monospace; text-transform: uppercase;">/ </span>DFT<span style="font-family: monospace; text-transform: uppercase;">/ </span>PRINT<span style="font-family: monospace; text-transform: uppercase;"> / </span>HIRSHFELD</font></div><div><br></div><div>below is my truncated input.</div><div><br></div><div><div><span style="white-space:pre">    </span>&DFT</div><div> <span style="white-space:pre">            </span>MULTIPLICITY 2</div><div>                CHARGE -1</div><div><span style="white-space:pre">                </span>LSD</div><div>                &SIC</div><div>                        ORBITAL_SET UNPAIRED</div><div>                        SIC_METHOD MAURI_SPZ</div><div>                        SIC_SCALING_A 0.3</div><div>                        SIC_SCALING_B 0.2</div><div>                &END SIC</div><div><span style="white-space:pre">           </span>&QS</div><div><span style="white-space:pre">                       </span>      METHOD DFTB</div><div>      <span style="white-space:pre">                         </span>&DFTB</div><div>        <span style="white-space:pre">                 </span>SELF_CONSISTENT    T</div><div>        <span style="white-space:pre">                    </span>DO_EWALD           F</div><div>        <span style="white-space:pre">                 </span>DIAGONAL_DFTB3     T</div><div>        <span style="white-space:pre">                    </span>DISPERSION         T</div><div>        <span style="white-space:pre">                  </span>&PARAMETER</div><div>          <span style="white-space:pre">                 </span>PARAM_FILE_PATH  </div><div>          <span style="white-space:pre">                     </span>PARAM_FILE_NAME  </div><div>          <span style="white-space:pre">                     </span>UFF_FORCE_FIELD  uff_table</div><div>        <span style="white-space:pre">                       </span>&END PARAMETER</div><div>      <span style="white-space:pre">                           </span>&END DFTB</div><div><span style="white-space:pre">         </span>&END QS</div><div><br></div><div><span style="white-space:pre">          </span>&SCF</div><div><span style="white-space:pre">                      </span>EPS_SCF 5.0E-6</div><div><span style="white-space:pre">                        </span>SCF_GUESS ATOMIC</div><div><span style="white-space:pre">                      </span>MAX_SCF 50</div><div>      <span style="white-space:pre">                   </span>&OT</div><div>        <span style="white-space:pre">           </span>MINIMIZER DIIS</div><div>        <span style="white-space:pre">            </span>PRECONDITIONER FULL_SINGLE_INVERSE</div><div><span style="white-space:pre">                    </span>&END OT</div><div>      <span style="white-space:pre">                  </span>&OUTER_SCF</div><div>       <span style="white-space:pre">                             </span>EPS_SCF 1.0E-6</div><div>        <span style="white-space:pre">                    </span>MAX_SCF 5</div><div>      <span style="white-space:pre">                    </span>&END</div><div><span style="white-space:pre">              </span>&END SCF</div><div>                &POISSON</div><div>                        PERIODIC NONE</div><div>                        POISSON_SOLVER MT</div><div>                &END POISSON</div><div><span style="white-space:pre">    </span>&END DFT</div></div><div><br></div><div>Rgds</div><div>Alfred</div></div>