<div dir="ltr">Dear CP2K Users, <div><br></div><div>I am trying to use a range-separated functional in cp2k in a periodic system along with ADMM</div><div><br></div><p class="separator" style="text-align: center; clear: both;"><img src="cid:f65c48be-54a8-4bf6-8a81-d08aafa6cf78" alt="Screenshot 2020-04-13 at 19.22.57.png" width="320" height="58" style="margin-left: 1em; margin-right: 1em;"></p><div><br></div><div><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">   &AUXILIARY_DENSITY_MATRIX_METHOD</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>ADMM_PURIFICATION_METHOD<span class="Apple-converted-space">  </span>NONE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>METHOD<span class="Apple-converted-space">  </span>BASIS_PROJECTION</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>&END AUXILIARY_DENSITY_MATRIX_METHOD</span></p></div><div><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">   </span>&XC</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>&XC_FUNCTIONAL</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>&PBE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>SCALE_X 0.0</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>SCALE_C 1.0</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>&END PBE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>&XWPBE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>SCALE_X -0.2</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>SCALE_X0 0.0</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>OMEGA 0.11</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>&END XWPBE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>&END XC_FUNCTIONAL</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>&HF</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>&SCREENING</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>EPS_SCHWARZ 1.0E-7</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>SCREEN_ON_INITIAL_P FALSE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>&END SCREENING</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>&INTERACTION_POTENTIAL</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>POTENTIAL_TYPE MIX_CL_TRUNC</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>OMEGA 0.11</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>SCALE_COULOMB 0.2</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>SCALE_LONGRANGE 0.8</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>CUTOFF_RADIUS 4.0</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>T_C_G_DATA t_c_g.dat</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>&END INTERACTION_POTENTIAL</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>&MEMORY</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>MAX_MEMORY 12000</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">        </span>EPS_STORAGE_SCALING 0.1</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>&END MEMORY</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">       </span>FRACTION 1.0</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>&END HF</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">     &END XC</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">The simulation starts, I don't get any WARNING message. However, it fails before the SCF cycle like this </span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>SCF WAVEFUNCTION OPTIMIZATION</span></p><p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>----------------------------------- OT ---------------------------------------</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Minimizer<span class="Apple-converted-space">      </span>: DIIS<span class="Apple-converted-space">                </span>: direct inversion</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                                         </span>in the iterative subspace</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                                         </span>using <span class="Apple-converted-space">  </span>7 DIIS vectors</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                                         </span>safer DIIS on</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Preconditioner : FULL_ALL<span class="Apple-converted-space">            </span>: diagonalization, state selective</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Precond_solver : DEFAULT</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>stepsize <span class="Apple-converted-space">      </span>:<span class="Apple-converted-space">    </span>0.15000000<span class="Apple-converted-space">                  </span>energy_gap <span class="Apple-converted-space">    </span>:<span class="Apple-converted-space">    </span>0.08000000</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>eps_taylor <span class="Apple-converted-space">    </span>: <span class="Apple-converted-space">  </span>0.10000E-15<span class="Apple-converted-space">                  </span>max_taylor <span class="Apple-converted-space">    </span>: <span class="Apple-converted-space">            </span>4</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>----------------------------------- OT ---------------------------------------</span></p><p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Step <span class="Apple-converted-space">    </span>Update method<span class="Apple-converted-space">      </span>Time<span class="Apple-converted-space">    </span>Convergence <span class="Apple-converted-space">        </span>Total energy<span class="Apple-converted-space">    </span>Change</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>------------------------------------------------------------------------------</span></p><p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>* <span class="Apple-converted-space">  </span>___ <span class="Apple-converted-space">                                                                      </span>*</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space">  </span>/ <span class="Apple-converted-space">  </span>\<span class="Apple-converted-space">                                                                      </span>*</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>* [ABORT] <span class="Apple-converted-space">                                                                    </span>*</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space">  </span>\___/<span class="Apple-converted-space">                                                                      </span>*</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space">    </span>|<span class="Apple-converted-space">                                                                        </span>*</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space">  </span>O/|<span class="Apple-converted-space">                                                                        </span>*</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>* /| |<span class="Apple-converted-space">                                                                        </span>*</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>* / \<span class="Apple-converted-space">                                                    </span>hfx_admm_utils.F:703 *</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p><p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p><p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>===== Routine Calling Stack =====</span></p><p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>8 hfx_admm_init</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>7 qs_ks_build_kohn_sham_matrix</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>6 rebuild_ks_matrix</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>5 qs_ks_update_qs_env</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>4 init_scf_loop</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>3 scf_env_do_scf</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>2 qs_energies</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>1 CP2K </span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">I was wondering about what could be the reason for the ABORT? and If I am doing it completely wrong in this case?</span><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">best, </span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Andre Ortega</span></p></div></div>