[CP2K-user] [CP2K:21055] CDFT geometry optimization convergence issue

['Akanksha' via cp2k]

Dear CP2K community,

I am trying to run *constrained DFT calculations* in CP2K 2024.2 to 
calculate the electron transfer parameters of the following reaction in an 
implicit DMF environment:
*[trans-stilbene]- + 2bromophenol  ------------> trans-stilbene + 
[2-bromophenol]-*

1) I have observed that *the SCF wavefunction optimization keeps on 
fluctuating*, even though I am restarting my calculation from an already 
optimized wavefunction under similar conditions (but without any charge 
constraint).
2) In other similar reactions, I have observed that even if the 
wavefunction reaches optimization somehow - *the charges do not reach the 
appropriate constraint target value. *The iterations are either too slow to 
reach convergence or start to give a drastically wrong number of valence 
electrons.

Here is the CDFT section i am using:
                &CDFT
                    TYPE_OF_CONSTRAINT          HIRSHFELD
                    ATOMIC_CHARGES              TRUE
                    COUNTER                     0
                    STRENGTH                    ${CDFT_STRENGTH}
                    TARGET                      ${CDFT_TARGET}
                    &ATOM_GROUP
                        ATOMS                   ${CDFT_ATOMS}
                        COEFF                   ${CDFT_COEFF}
                        CONSTRAINT_TYPE CHARGE
                    &END ATOM_GROUP
                    &DUMMY_ATOMS
                        ATOMS                   ${CDFT_DUMMY}
                    &END DUMMY_ATOMS
                    &OUTER_SCF ON
                        TYPE                    CDFT_CONSTRAINT
                        EXTRAPOLATION_ORDER     2
                        MAX_SCF                 50
                        EPS_SCF                 1.0E-3
                        OPTIMIZER               BROYDEN
                        STEP_SIZE               -2.0
                        &CDFT_OPT ON
                            BROYDEN_TYPE        BT1_LS
                            MAX_LS              5
                            CONTINUE_LS
                            FACTOR_LS           0.5
                            JACOBIAN_STEP       1.0E-2
                            JACOBIAN_FREQ       1 1
                            JACOBIAN_TYPE       FD1
                            JACOBIAN_RESTART    .FALSE.
                        &END CDFT_OPT
                    &END OUTER_SCF
                    &HIRSHFELD_CONSTRAINT
                        SHAPE_FUNCTION      GAUSSIAN
                        GAUSSIAN_SHAPE      VDW
                    &END HIRSHFELD_CONSTRAINT
                    &PROGRAM_RUN_INFO ON
                        &EACH
                            QS_SCF 1
                        &END EACH
                        COMMON_ITERATION_LEVELS 2
                        ADD_LAST NUMERIC
                        FILENAME ./${NAME}
                    &END PROGRAM_RUN_INFO
                &END CDFT

Could you please help me figure out what is causing these issues? I have 
attached my input and output files for your reference.

I really appreciate all your time and help. Thank you,
Akanksha

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!

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