<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">&GLOBALÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </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">Â RUN_TYPE ENERGY Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â PRINT_LEVEL MEDIUM Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">&END GLOBALÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">&FORCE_EVALÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â METHOD QS</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â &DFT Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â BASIS_SET_FILE_NAME BASIS_MOLOPT Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â POTENTIAL_FILE_NAME GTH_POTENTIALS Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â CHARGE -1.0</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â ROKS</span>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &MGRID Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â CUTOFF 1000Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &END MGRID Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &XCÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â &XC_FUNCTIONAL PBE Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â &END XC_FUNCTIONAL Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &END XCÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &SCF Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â MAX_SCF 20 Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â EPS_SCF 1.0e-6Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â CHOLESKY INVERSEÂ </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â SCF_GUESS ATOMICÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â &OTÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â Â ROTATIONÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â Â PRECONDITIONER FULL_SINGLE_INVERSEÂ Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â Â ENERGY_GAP 0.001Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â &END OTÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â &OUTER_SCF Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â Â EPS_SCF 1.0e-6Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â Â MAX_SCF 50Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â &END OUTER_SCF Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &END SCFÂ </span>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â &END DFT Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â &SUBSYSÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &CELL</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â 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">Â Â Â ALPHA_BETA_GAMMA [deg] 90 90 90Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â PERIODIC XYZ Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â SYMMETRY CUBICÂ Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &END CELLÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &TOPOLOGYÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â COORD_FILE_FORMAT XYZ Â Â Â Â Â Â Â Â </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">Â Â &END TOPOLOGYÂ Â Â Â Â Â Â Â Â Â Â Â Â </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">Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH Â Â Â Â </span>Â Â Â Â </p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â Â POTENTIAL GTH-PBE-q8Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â Â &END KINDÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">Â &END SUBSYSÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â </span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">&END FORCE_EVALÂ </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>