<div dir="ltr">Dear CP2K experts,<div><br></div><div>I am trying to calculate the dipole moment of a molecule but i cannot get any data for dipole moment. Hope to get some comments from this group.</div><div>Below is my input file setting.</div><div>The calculation ran without generating the dipole moment containing file.</div><div><br></div><div><br></div><div><div>&GLOBAL</div><div>  PROJECT dipole</div><div>  RUN_TYPE ENERGY_FORCE</div><div>  PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div>        METHOD Quickstep</div><div>        &DFT</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 1</div><div>                CHARGE 1</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>                &XC</div><div>                        &XC_FUNCTIONAL PBE</div><div>                          &PBE</div><div>                           PARAMETRIZATION REVPBE</div><div>                          &END 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>                            D3BJ_SCALING 1.000 0.5238 2.3550 3.5016</div><div>                            CALCULATE_C9_TERM OFF</div><div>                          &END PAIR_POTENTIAL</div><div>                        &END VDW_POTENTIAL</div><div>                &END XC</div><div>                &SCF</div><div>                        SCF_GUESS RESTART</div><div>                        EPS_SCF 5.0E-6</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>                &LOCALIZE T</div><div>                        EPS_LOCALIZATION 1.0E-4</div><div>                        EPS_OCCUPATION 1.E-6</div><div>                        OPERATOR  BERRY</div><div>                        METHOD    CRAZY</div><div>                        MAX_ITER 2000</div><div>                        MAX_CRAZY_ANGLE 0.05</div><div>                        &PRINT</div><div>                                &MOLECULAR_DIPOLES HIGH</div><div>                                ADD_LAST NUMERIC</div><div>                                PERIODIC TRUE</div><div>                                REFERENCE COM</div><div>                                FILENAME =dipole-printout</div><div>                                &END MOLECULAR_DIPOLES</div><div>                        &END PRINT</div><div>                &END LOCALIZE</div><div>        &END DFT</div><div>&END FORCE_EVAL</div></div><div><br></div></div>