Dear CP2K community,<div><br /></div><div>I am trying to run <b>constrained DFT calculations</b> in CP2K 2024.2 to calculate the electron transfer parameters of the following reaction in an implicit DMF environment:</div><div><b>[trans-stilbene]- + 2bromophenol  ------------> trans-stilbene + [2-bromophenol]-</b></div><div><br /></div><div>1) I have observed that <b>the SCF wavefunction optimization keeps on fluctuating</b>, even though I am restarting my calculation from an already optimized wavefunction under similar conditions (but without any charge constraint).</div><div>2) In other similar reactions, I have observed that even if the wavefunction reaches optimization somehow - <b>the charges do not reach the appropriate constraint target value. </b>The iterations are either too slow to reach convergence or start to give a drastically wrong number of valence electrons.</div><div><br /></div><div>Here is the CDFT section i am using:</div><div>                &CDFT<br />                    TYPE_OF_CONSTRAINT          HIRSHFELD<br />                    ATOMIC_CHARGES              TRUE<br />                    COUNTER                     0<br />                    STRENGTH                    ${CDFT_STRENGTH}<br />                    TARGET                      ${CDFT_TARGET}<br />                    &ATOM_GROUP<br />                        ATOMS                   ${CDFT_ATOMS}<br />                        COEFF                   ${CDFT_COEFF}<br />                        CONSTRAINT_TYPE CHARGE<br />                    &END ATOM_GROUP<br />                    &DUMMY_ATOMS<br />                        ATOMS                   ${CDFT_DUMMY}<br />                    &END DUMMY_ATOMS<br />                    &OUTER_SCF ON<br />                        TYPE                    CDFT_CONSTRAINT<br />                        EXTRAPOLATION_ORDER     2<br />                        MAX_SCF                 50<br />                        EPS_SCF                 1.0E-3<br />                        OPTIMIZER               BROYDEN<br />                        STEP_SIZE               -2.0<br />                        &CDFT_OPT ON<br />                            BROYDEN_TYPE        BT1_LS<br />                            MAX_LS              5<br />                            CONTINUE_LS<br />                            FACTOR_LS           0.5<br />                            JACOBIAN_STEP       1.0E-2<br />                            JACOBIAN_FREQ       1 1<br />                            JACOBIAN_TYPE       FD1<br />                            JACOBIAN_RESTART    .FALSE.<br />                        &END CDFT_OPT<br />                    &END OUTER_SCF<br />                    &HIRSHFELD_CONSTRAINT<br />                        SHAPE_FUNCTION      GAUSSIAN<br />                        GAUSSIAN_SHAPE      VDW<br />                    &END HIRSHFELD_CONSTRAINT<br />                    &PROGRAM_RUN_INFO ON<br />                        &EACH<br />                            QS_SCF 1<br />                        &END EACH<br />                        COMMON_ITERATION_LEVELS 2<br />                        ADD_LAST NUMERIC<br />                        FILENAME ./${NAME}<br />                    &END PROGRAM_RUN_INFO<br />                &END CDFT<br /></div><div><br /></div><div>Could you please help me figure out what is causing these issues? I have attached my input and output files for your reference.</div><div><br /></div><div>I really appreciate all your time and help. Thank you,</div><div>Akanksha</div><div><br /></div><div>P.S. This question is a repost as I was not very clear in my previous post and didn't get a response. Sorry about that!</div><div><br /></div>

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