<div dir="ltr">Dear Xiaoming,<div><br></div><div>the charge should be integer (-1) rather than real (-1.0). Newer versions of CP2K will actually generate an error. I believe your version ignores the improper input and uses the default, which is 0.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>пятница, 23 февраля 2018 г., 15:52:57 UTC+1 пользователь Xiaoming Wang написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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>&GLOBAL                                             </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  PROJECT_NAME neon </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  RUN_TYPE ENERGY                                    </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  PRINT_LEVEL MEDIUM                                </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>&END GLOBAL                                         </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>&FORCE_EVAL                                         </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  METHOD QS</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  &DFT                                              </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    BASIS_SET_FILE_NAME BASIS_MOLOPT                </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    POTENTIAL_FILE_NAME GTH_POTENTIALS            </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    CHARGE -1.0</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    ROKS</span>                                      </p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &MGRID                                          </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      CUTOFF 1000 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END MGRID                                      </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &XC                                             </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &XC_FUNCTIONAL PBE                            </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &END XC_FUNCTIONAL                            </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END XC                                         </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &SCF                                            </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      MAX_SCF 20                                    </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      EPS_SCF 1.0e-6   </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      CHOLESKY INVERSE </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      SCF_GUESS ATOMIC                            </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &OT                                           </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>       ROTATION                                     </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>       PRECONDITIONER FULL_SINGLE_INVERSE           </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>       ENERGY_GAP 0.001                             </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &END OT                                       </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &OUTER_SCF                                    </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>       EPS_SCF 1.0e-6                               </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>       MAX_SCF 50                                   </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &END OUTER_SCF                                </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END SCF </span>                                     </p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  &END DFT                                          </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  &SUBSYS                                           </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>   &CELL</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      ABC [angstrom] 8.924 8.924 8.924</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      ALPHA_BETA_GAMMA [deg] 90 90 90     </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      PERIODIC XYZ                        </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      SYMMETRY CUBIC               </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END CELL                             </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &TOPOLOGY                             </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>     COORD_FILE_FORMAT XYZ                </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>     COORD_FILE_NAME <a href="http://input.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Finput.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNxoposfRyZZc-RlsGL3IiOCpPcw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Finput.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNxoposfRyZZc-RlsGL3IiOCpPcw';return true;">input.xyz</a>            </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END TOPOLOGY                         </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &KIND Ne                               </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      ELEMENT Ne                          </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      BASIS_SET DZVP-MOLOPT-SR-GTH        </span>      </p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      POTENTIAL GTH-PBE-q8 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END KIND                             </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>  &END SUBSYS                             </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>&END FORCE_EVAL </span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>Best,</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>Xiaoming Wang</span></p></div></div></blockquote></div></div>