<div dir="ltr">Hello,<div><br></div><div>I am doing a charged calculation on solid Ne with CHARGE -1.0. However, in the output the total charge from Hirshfield analysis is 0. And the total energy is the same as that of neutral system. What's going wrong?</div><div><br></div><div>My input</div><div><br></div><div><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">&GLOBAL                                             </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  PROJECT_NAME neon </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  RUN_TYPE ENERGY                                    </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  PRINT_LEVEL MEDIUM                                </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">&END GLOBAL                                         </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">&FORCE_EVAL                                         </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  METHOD QS</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  &DFT                                              </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    BASIS_SET_FILE_NAME BASIS_MOLOPT                </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    POTENTIAL_FILE_NAME GTH_POTENTIALS            </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    CHARGE -1.0</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    ROKS</span>                                      </p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &MGRID                                          </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      CUTOFF 1000 </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &END MGRID                                      </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &XC                                             </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      &XC_FUNCTIONAL PBE                            </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      &END XC_FUNCTIONAL                            </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &END XC                                         </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &SCF                                            </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      MAX_SCF 20                                    </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      EPS_SCF 1.0e-6   </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      CHOLESKY INVERSE </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      SCF_GUESS ATOMIC                            </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      &OT                                           </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       ROTATION                                     </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       PRECONDITIONER FULL_SINGLE_INVERSE           </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       ENERGY_GAP 0.001                             </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      &END OT                                       </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      &OUTER_SCF                                    </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       EPS_SCF 1.0e-6                               </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">       MAX_SCF 50                                   </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      &END OUTER_SCF                                </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &END SCF </span>                                     </p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  &END DFT                                          </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  &SUBSYS                                           </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">   &CELL</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      ABC [angstrom] 8.924 8.924 8.924</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      ALPHA_BETA_GAMMA [deg] 90 90 90     </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      PERIODIC XYZ                        </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      SYMMETRY CUBIC               </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &END CELL                             </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &TOPOLOGY                             </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     COORD_FILE_FORMAT XYZ                </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">     COORD_FILE_NAME input.xyz            </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &END TOPOLOGY                         </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &KIND Ne                               </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      ELEMENT Ne                          </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      BASIS_SET DZVP-MOLOPT-SR-GTH        </span>      </p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">      POTENTIAL GTH-PBE-q8 </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">    &END KIND                             </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">  &END SUBSYS                             </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">&END FORCE_EVAL </span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Best,</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Xiaoming Wang</span></p></div></div>