<div dir="ltr">Dear Cp2k user,<div><br></div><div>im running a tddfpt calculation in cp2k but encountered an error </div><div> ***********************************************************</div><div> *** ERROR in read_dft_control (MODULE cp_control_utils) ***</div><div> ***********************************************************</div><div><br></div><div> *** XC section missing. ***</div><div><br></div><div><div>&GLOBAL</div><div>  PROJECT tddfpt</div><div>  RUN_TYPE SPECTRA</div><div>  PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div>        METHOD Quickstep</div><div>        &SUBSYS</div><div>.......................</div><div>                &END COORD</div><div>        &END SUBSYS</div><div>        &DFT</div><div>                EXCITATIONS TDDFPT</div><div>                &TDDFPT</div><div>                        CONVERGENCE 1.0E-005</div><div>                        DIAG_METHOD DAVIDSON</div><div>                        NEV 100</div><div>                &XC</div><div>                        &XC_FUNCTIONAL PBE</div><div>                        &END XC_FUNCTIONAL</div><div>                        &VDW_POTENTIAL</div><div>                          DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div>                          &PAIR_POTENTIAL</div><div>                            TYPE DFTD3(BJ)</div><div>                            PARAMETER_FILE_NAME /share/apps/cp2k/cp2k-2.6.1/data/dftd3.dat</div><div>                            REFERENCE_FUNCTIONAL PBE</div><div>                            CALCULATE_C9_TERM ON</div><div>                          &END PAIR_POTENTIAL</div><div>                        &END VDW_POTENTIAL</div><div>                &END XC</div><div>                &END TDDFPT</div><div>                BASIS_SET_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT</div><div>                POTENTIAL_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS</div><div>                MULTIPLICITY 2</div><div>                CHARGE -1</div><div>                ROKS ON</div><div>                &QS</div><div>                        EPS_DEFAULT 1.0E-10</div><div>                &END QS</div><div>                &MGRID</div><div>                        NGRIDS 5</div><div>                        CUTOFF 280</div><div>                        REL_CUTOFF 40</div><div>                &END MGRID</div><div>                &SCF</div><div>                        SCF_GUESS ATOMIC</div><div>                        EPS_SCF 1.0E-5</div><div>                        MAX_SCF 100</div><div>                        &OT ON</div><div>                                MINIMIZER DIIS</div><div>                                ROTATION ON</div><div>                        &END OT</div><div>                        &MIXING T</div><div>                                METHOD BROYDEN_MIXING</div><div>                                ALPHA 0.4</div><div>                                NBROYDEN 8</div><div>                        &END MIXING</div><div>                &END SCF</div><div>                &POISSON</div><div>                        PERIODIC NONE</div><div>                        POISSON_SOLVER MT</div><div>                &END POISSON</div><div>        &END DFT</div><div>&END FORCE_EVAL</div></div><div><br></div><div><br></div><div>I have tried many dfifferent setting but still cp2k cant locate the XC functional under TDDFPT section.</div><div><br></div><div>Rgds</div><div>Alfred</div></div>