<div dir="ltr"><div>Dear Matt,</div><div><br></div><div>Thanks for your suggestion.</div><div><br></div><div>But it seems that MO_DIAG method requires the OT method.</div><div><br></div><div>What if my system does not have a band gap.</div><div>Can I use  ADMM_PURIFICATION_METHOD NONE?  what is side effect.</div><div><br></div><div>Thanks</div><div><br></div><div>Geng<br><div><br></div><div><br></div></div><br>在 2019年5月1日星期三 UTC-7下午12:22:51,Matt W写道:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div><br></div><div>I don't think you can calculate forces using </div><div><br></div><div> ADMM_PURIFICATION_METHOD CAUCHY</div><div><br></div><div>you need to use the default ( MO_DIAG ).</div><div><br></div><div>Matt<br><br>On Wednesday, May 1, 2019 at 8:08:29 PM UTC+1, Geng Sun wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear CP2K users,</div><div><br></div><div>I am using ADMM method to do HSE06 calculation with CP2K. I would like to use calculate both the energie and forces for a single Pd-H molecule<br></div><div>The calculation converged, but it stops at the cp2k_admm module. Below is the error information and my input file. <br></div><div><br></div><div>so what is the cause triggered this error?</div><div><br></div><div>Thank you very much</div><div><br></div><div>Geng<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"><code><div><span style="color:#000">  </span><span style="color:#660">***</span><span style="color:#000"> SCF run converged </span><span style="color:#008">in</span><span style="color:#000">    </span><span style="color:#066">37</span><span style="color:#000"> steps </span><span style="color:#660">***</span><span style="color:#000"><br><br><br>  </span><span style="color:#606">Electronic</span><span style="color:#000"> density on regular grids</span><span style="color:#660">:</span><span style="color:#000">        </span><span style="color:#660">-</span><span style="color:#066">18.9999987682</span><span style="color:#000">        </span><span style="color:#066">0.0000012318</span><span style="color:#000"><br>  </span><span style="color:#606">Core</span><span style="color:#000"> density on regular grids</span><span style="color:#660">:</span><span style="color:#000">               </span><span style="color:#066">18.9999999999</span><span style="color:#000">       </span><span style="color:#660">-</span><span style="color:#066">0.0000000001</span><span style="color:#000"><br>  </span><span style="color:#606">Total</span><span style="color:#000"> charge density on r</span><span style="color:#660">-</span><span style="color:#000">space grids</span><span style="color:#660">:</span><span style="color:#000">        </span><span style="color:#066">0.0000012317</span><span style="color:#000"><br>  </span><span style="color:#606">Total</span><span style="color:#000"> charge density g</span><span style="color:#660">-</span><span style="color:#000">space grids</span><span style="color:#660">:</span><span style="color:#000">           </span><span style="color:#066">0.0000012317</span><span style="color:#000"><br><br>  </span><span style="color:#606">Overlap</span><span style="color:#000"> energy of the core charge distribution</span><span style="color:#660">:</span><span style="color:#000">               </span><span style="color:#066">0.00000000114801</span><span style="color:#000"><br>  </span><span style="color:#606">Self</span><span style="color:#000"> energy of the core charge distribution</span><span style="color:#660">:</span><span style="color:#000">               </span><span style="color:#660">-</span><span style="color:#066">224.33416306798290</span><span style="color:#000"><br>  </span><span style="color:#606">Core</span><span style="color:#000"> </span><span style="color:#606">Hamiltonian</span><span style="color:#000"> energy</span><span style="color:#660">:</span><span style="color:#000">                                     </span><span style="color:#066">53.58027190661540</span><span style="color:#000"><br>  </span><span style="color:#606">Hartree</span><span style="color:#000"> energy</span><span style="color:#660">:</span><span style="color:#000">                                              </span><span style="color:#066">55.98468618172524</span><span style="color:#000"><br>  </span><span style="color:#606">Exchange</span><span style="color:#660">-</span><span style="color:#000">correlation energy</span><span style="color:#660">:</span><span style="color:#000">                                 </span><span style="color:#660">-</span><span style="color:#066">2.18478641974035</span><span style="color:#000"><br>  </span><span style="color:#606">Hartree</span><span style="color:#660">-</span><span style="color:#606">Fock</span><span style="color:#000"> </span><span style="color:#606">Exchange</span><span style="color:#000"> energy</span><span style="color:#660">:</span><span style="color:#000">                               </span><span style="color:#660">-</span><span style="color:#066">10.68515691371815</span><span style="color:#000"><br>  </span><span style="color:#606">Electronic</span><span style="color:#000"> entropic energy</span><span style="color:#660">:</span><span style="color:#000">                                  </span><span style="color:#660">-</span><span style="color:#066">0.00446074182395</span><span style="color:#000"><br>  </span><span style="color:#606">Fermi</span><span style="color:#000"> energy</span><span style="color:#660">:</span><span style="color:#000">                                                </span><span style="color:#660">-</span><span style="color:#066">0.16943567935962</span><span style="color:#000"><br><br>  </span><span style="color:#606">Total</span><span style="color:#000"> energy</span><span style="color:#660">:</span><span style="color:#000">                                              </span><span style="color:#660">-</span><span style="color:#066">127.64360905331878</span><span style="color:#000"><br><br> </span><span style="color:#660">*****************************<wbr>******************************<wbr>********************</span><span style="color:#000"><br> </span><span style="color:#660">*</span><span style="color:#000">   ___                                                                       </span><span style="color:#660">*</span><span style="color:#000"><br> </span><span style="color:#660">*</span><span style="color:#000">  </span><span style="color:#080">/   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/</span><span style="color:#000">                                                                      </span><span style="color:#660">*</span><span style="color:#000"><br> </span><span style="color:#660">*</span><span style="color:#000">    </span><span style="color:#660">|</span><span style="color:#000">                                                                        </span><span style="color:#660">*</span><span style="color:#000"><br> </span><span style="color:#660">*</span><span style="color:#000">  O</span><span style="color:#660">/|</span><span style="color:#000">                                                                        </span><span style="color:#660">*</span><span style="color:#000"><br> </span><span style="color:#660">*</span><span style="color:#000"> </span><span style="color:#080">/| |                                                                        *<br> * /</span><span style="color:#000"> </span><span style="color:#660">\</span><span style="color:#000">                                                     admm_methods</span><span style="color:#660">.</span><span style="color:#000">F</span><span style="color:#660">:</span><span style="color:#066">1752</span><span style="color:#000"> </span><span style="color:#660">*</span><span style="color:#000"><br> </span><span style="color:#660">*****************************<wbr>******************************<wbr>********************</span><span style="color:#000"><br><br><br> </span><span style="color:#660">=====</span><span style="color:#000"> </span><span style="color:#606">Routine</span><span style="color:#000"> </span><span style="color:#606">Calling</span><span style="color:#000"> </span><span style="color:#606">Stack</span><span style="color:#000"> </span><span style="color:#660">=====</span><span style="color:#000"><br><br>            </span><span style="color:#066">3</span><span style="color:#000"> calc_mixed_overlap_force<br>            </span><span style="color:#066">2</span><span style="color:#000"> qs_forces<br>            </span><span style="color:#066">1</span><span style="color:#000"> CP2K</span></div></code></div><br><br><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#660">&</span><span style="color:#000">FORCE_EVAL<br>   </span><span style="color:#660">&</span><span style="color:#000">DFT<br>      BASIS_SET_FILE_NAME BASIS_MOLOPT<br>      BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL<br>      BASIS_SET_FILE_NAME BASIS_ADMM<br>      BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT<br>      POTENTIAL_FILE_NAME GTH_POTENTIALS<br>      </span><span style="color:#660">&</span><span style="color:#000">MGRID<br>         CUTOFF </span><span style="color:#066">400</span><span style="color:#000"><br>         COMMENSURATE<br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MGRID<br>      </span><span style="color:#660">&</span><span style="color:#000">QS<br>         EXTRAPOLATION PS<br>         EXTRAPOLATION_ORDER </span><span style="color:#066">3</span><span style="color:#000"><br>         EPS_DEFAULT  </span><span style="color:#066">1.0E-11</span><span style="color:#000"><br>         MAP_CONSISTENT </span><span style="color:#660">.</span><span style="color:#008">True</span><span style="color:#660">.</span><span style="color:#000"><br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> QS<br>      </span><span style="color:#660">&</span><span style="color:#000">AUXILIARY_DENSITY_MATRIX_<wbr>METHOD<br>         METHOD   BASIS_PROJECTION<br>         ADMM_PURIFICATION_METHOD CAUCHY<br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> AUXILIARY_DENSITY_MATRIX_<wbr>METHOD<br>      </span><span style="color:#660">&</span><span style="color:#000">SCF<br>         ADDED_MOS </span><span style="color:#066">100</span><span style="color:#000"><br>         EPS_SCF </span><span style="color:#066">1.0E-6</span><span style="color:#000"><br>         MAX_SCF </span><span style="color:#066">100</span><span style="color:#000"><br>         SCF_GUESS RESTART<br>         </span><span style="color:#660">&</span><span style="color:#000">DIAGONALIZATION<br>            ALGORITHM STANDARD<br>         </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> DIAGONALIZATION<br>         </span><span style="color:#660">&</span><span style="color:#000">SMEAR<br>            ELECTRONIC_TEMPERATURE </span><span style="color:#660">[</span><span style="color:#000">K</span><span style="color:#660">]</span><span style="color:#000"> </span><span style="color:#066">1000</span><span style="color:#000"><br>            METHOD  FERMI_DIRAC<br>         </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SMEAR<br>         </span><span style="color:#660">&</span><span style="color:#000">MIXING<br>            METHOD BROYDEN_MIXING<br>            ALPHA   </span><span style="color:#066">0.4</span><span style="color:#000"><br>            BETA    </span><span style="color:#066">3.0</span><span style="color:#000"><br>            NBROYDEN  </span><span style="color:#066">8</span><span style="color:#000"><br>         </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MIXING<br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SCF<br>      </span><span style="color:#660">&</span><span style="color:#000">XC<br>         </span><span style="color:#660">&</span><span style="color:#000">XC_FUNCTIONAL<br>            </span><span style="color:#660">&</span><span style="color:#000">PBE<br>               SCALE_X </span><span style="color:#066">0.0</span><span style="color:#000"><br>               SCALE_C </span><span style="color:#066">1.0</span><span style="color:#000"><br>            </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> PBE<br>            </span><span style="color:#660">&</span><span style="color:#000">XWPBE<br>               SCALE_X </span><span style="color:#660">-</span><span style="color:#066">0.25</span><span style="color:#000"><br>               SCALE_X0 </span><span style="color:#066">1.0</span><span style="color:#000"><br>               OMEGA </span><span style="color:#066">0.11</span><span style="color:#000"><br>            </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XWPBE<br>         </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XC_FUNCTIONAL<br>         </span><span style="color:#660">&</span><span style="color:#000">HF<br>            FRACTION </span><span style="color:#066">0.25</span><span style="color:#000"><br>            </span><span style="color:#660">&</span><span style="color:#000">SCREENING<br>               EPS_SCHWARZ </span><span style="color:#066">1.0E-6</span><span style="color:#000"><br>               SCREEN_ON_INITIAL_P FALSE<br>            </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SCREENING<br>            </span><span style="color:#660">&</span><span style="color:#000">INTERACTION_POTENTIAL<br>               POTENTIAL_TYPE SHORTRANGE<br>               OMEGA </span><span style="color:#066">0.11</span><span style="color:#000"><br>            </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> INTERACTION_POTENTIAL<br>            </span><span style="color:#660">&</span><span style="color:#000">MEMORY<br>               MAX_MEMORY  </span><span style="color:#066">2400</span><span style="color:#000"><br>               EPS_STORAGE_SCALING </span><span style="color:#066">0.1</span><span style="color:#000"><br>            </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MEMORY<br>         </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> HF<br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XC<br>   </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> DFT<br>   </span><span style="color:#660">&</span><span style="color:#000">SUBSYS<br>      </span><span style="color:#660">&</span><span style="color:#000">KIND H<br>         BASIS_SET TZVP</span><span style="color:#660">-</span><span style="color:#000">MOLOPT</span><span style="color:#660">-</span><span style="color:#000">GTH<br>         BASIS_SET AUX_FIT aug</span><span style="color:#660">-</span><span style="color:#000">cpFIT3<br>         POTENTIAL GTH</span><span style="color:#660">-</span><span style="color:#000">PBE</span><span style="color:#660">-</span><span style="color:#000">q1<br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KIND<br>      </span><span style="color:#660">&</span><span style="color:#000">KIND </span><span style="color:#606">Pd</span><span style="color:#000"><br>         BASIS_SET TZV2P</span><span style="color:#660">-</span><span style="color:#000">MOLOPT</span><span style="color:#660">-</span><span style="color:#000">SR</span><span style="color:#660">-</span><span style="color:#000">GTH<br>         BASIS_SET AUX_FIT FIT11<br>         POTENTIAL GTH</span><span style="color:#660">-</span><span style="color:#000">PBE</span><span style="color:#660">-</span><span style="color:#000">q18<br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KIND<br>      </span><span style="color:#660">&</span><span style="color:#000">COORD<br>         </span><span style="color:#606">Pd</span><span style="color:#000"> </span><span style="color:#066">1.381243083372045888e+01</span><span style="color:#000"> </span><span style="color:#066">1.385051537423984946e+01</span><span style="color:#000"> </span><span style="color:#066">1.655929555123768893e+01</span><span style="color:#000"><br>         H </span><span style="color:#066">1.347443257719537968e+01</span><span style="color:#000"> </span><span style="color:#066">1.289728671883639244e+01</span><span style="color:#000"> </span><span style="color:#066">1.771855589167444478e+01</span><span style="color:#000"><br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> COORD<br>      </span><span style="color:#660">&</span><span style="color:#000">CELL<br>         PERIODIC XYZ<br>         A </span><span style="color:#066">2.766938062523946584e+01</span><span style="color:#000"> </span><span style="color:#066">0.000000000000000000e+00</span><span style="color:#000"> </span><span style="color:#066">0.000000000000000000e+00</span><span style="color:#000"><br>         B </span><span style="color:#066">0.000000000000000000e+00</span><span style="color:#000"> </span><span style="color:#066">2.764298398431187209e+01</span><span style="color:#000"> </span><span style="color:#066">0.000000000000000000e+00</span><span style="color:#000"><br>         C </span><span style="color:#066">0.000000000000000000e+00</span><span style="color:#000"> </span><span style="color:#066">0.000000000000000000e+00</span><span style="color:#000"> </span><span style="color:#066">2.456731826309119526e+01</span><span style="color:#000"><br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> CELL<br>   </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SUBSYS<br>   </span><span style="color:#660">&</span><span style="color:#000">PRINT<br>      </span><span style="color:#660">&</span><span style="color:#000">FORCES ON<br>         LOG_PRINT_KEY </span><span style="color:#008">True</span><span style="color:#000"><br>      </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> FORCES<br>   </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> PRINT<br></span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> FORCE_EVAL<br></span><span style="color:#660">&</span><span style="color:#000">GLOBAL<br>   PROJECT cp2k<br>   PRINT_LEVEL LOW<br></span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> GLOBAL</span></div></code></div><br><br><br></div></div></blockquote></div></div></blockquote></div>