Dear CP2K Users, <div>I was wondering if you could help me with something</div><div>i am using the CP2K 7.1 version , I am trying to do TDDFT calculations. </div><div>however I get this error </div><div>





<p><span><span> </span>*******************************************************************************</span></p><p><span><span> </span>* <span>  </span>___ <span>                                                                      </span>*</span></p><p><span><span> </span>*<span>  </span>/ <span>  </span>\<span>                                                                      </span>*</span></p><p><span><span> </span>* [ABORT] <span>                                                                    </span>*</span></p><p><span><span> </span>*<span>  </span>\___/<span>                </span>derivatives bigger than 2 not implemented <span>            </span>*</span></p><p><span><span> </span>*<span>    </span>|<span>                                                                        </span>*</span></p><p><span><span> </span>*<span>  </span>O/|<span>                                                                        </span>*</span></p><p><span><span> </span>* /| |<span>                                                                        </span>*</span></p><p><span><span> </span>* / \<span>                                            </span>xc/xc_xpbe_hole_t_c_lr.F:198 *</span></p><p>














</p><p> *******************************************************************************</p><p><br></p><p><br></p><p>However in my input i am not considering the PBE HOLE functional and I have included the derivatives.  I.was wondering if this is an issue of the version 7?</p><p><br></p><p>best.</p><p><br></p><p>Andres </p><p><span><span>     </span>&XC</span></p><p><span><span>       </span>DENSITY_CUTOFF <span>    </span>1.0000000000000000E-10</span></p><p><span><span>       </span>GRADIENT_CUTOFF <span>    </span>1.0000000000000000E-10</span></p><p><span><span>       </span>TAU_CUTOFF <span>    </span>1.0000000000000000E-10</span></p><p><span><span>       </span>&XC_FUNCTIONAL</span></p><p><span><span>         </span>&PBE<span>  </span>T</span></p><p><span><span>           </span>SCALE_X <span>    </span>7.5000000000000000E-01</span></p><p><span><span>           </span>SCALE_C <span>    </span>1.0000000000000000E+00</span></p><p><span><span>         </span>&END PBE</span></p><p><span><span>       </span>&END XC_FUNCTIONAL</span></p><p><span><span>       </span>&HF</span></p><p><span><span>         </span>FRACTION <span>    </span>2.5000000000000000E-01</span></p><p><span><span>         </span>&SCREENING</span></p><p><span><span>           </span>EPS_SCHWARZ <span>    </span>9.9999999999999995E-07</span></p><p><span><span>           </span>SCREEN_ON_INITIAL_P<span>  </span>F</span></p><p><span><span>         </span>&END SCREENING</span></p><p><span><span>         </span>&INTERACTION_POTENTIAL</span></p><p><span><span>           </span>POTENTIAL_TYPE<span>  </span>TRUNCATED</span></p><p><span><span>           </span>CUTOFF_RADIUS <span>    </span>6.0000000000000000E+00</span></p><p><span><span>           </span>T_C_G_DATA t_c_g.dat</span></p><p><span><span>         </span>&END INTERACTION_POTENTIAL</span></p><p><span><span>         </span>&MEMORY</span></p><p><span><span>           </span>EPS_STORAGE_SCALING <span>    </span>1.0000000000000001E-01</span></p><p><span><span>           </span>MAX_MEMORY<span>  </span>120000</span></p><p><span><span>         </span>&END MEMORY</span></p><p><span><span>       </span>&END HF</span></p><p><span><span>       </span>&XC_GRID</span></p><p><span><span>        </span>XC_DERIV SPLINE2_SMOOTH<span>      </span># this is needed for the 2nd derivatives of the XC functional</span></p><p><span><span>      </span>&END XC_GRID</span></p><p><span><span>       </span>&VDW_POTENTIAL</span></p><p><span><span>         </span>POTENTIAL_TYPE<span>  </span>PAIR_POTENTIAL</span></p><p><span><span>         </span>&PAIR_POTENTIAL</span></p><p><span><span>           </span>R_CUTOFF <span>    </span>1.0000000000000005E+01</span></p><p><span><span>           </span>TYPE<span>  </span>DFTD3(BJ)</span></p><p><span><span>           </span>PARAMETER_FILE_NAME dftd3.dat</span></p><p><span><span>           </span>REFERENCE_FUNCTIONAL PBE0</span></p><p><span><span>           </span>D3BJ_SCALING 1.000 <span>  </span>0.4145<span>  </span>1.2177<span>  </span>4.8593</span></p><p><span><span>         </span>&END PAIR_POTENTIAL</span></p><p><span><span>       </span>&END VDW_POTENTIAL</span></p><p>












































</p><p>     &END XC</p><p><br></p></div>