Hi Akanksha,<div><br /></div><div>It looks like you have changed a number of the CDFT keywords from the recommended values. Have you confirmed that your chosen settings work for other systems?</div><div><br /></div><div>Otherwise I suggest you follow the recommended keywords at</div><div>https://manual.cp2k.org/trunk/methods/dft/constrained.html<br />https://www.cp2k.org/_media/events:2018_user_meeting:cp2k-uk-2018-holmberg.pdf</div><div>https://pubs.acs.org/doi/full/10.1021/acs.jctc.2c00284</div><div>https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-cdft-hirshfeld-3/hirshfeld_qs.inc</div><div><br /></div><div>The most important changes are probably:</div><div>OPTIMIZER               BROYDEN  ->  NEWTON_LS</div><div>SHAPE_FUNCTION      GAUSSIAN   -> DENSITY</div><div>MAX_SCF 20  -> 60</div><div><br /></div><div>I expect it would be best to remove SCCS and check that CDFT converges properly without it. I don't have any experience with SCCS, but I assume that it will make convergence more challenging.</div><div><br /></div><div>Chris</div><div><br /></div><div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 17 January 2025 at 08:24:39 UTC Akanksha wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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></blockquote></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/f1e71ab9-ef04-46ac-bbbd-61372e7bd383n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f1e71ab9-ef04-46ac-bbbd-61372e7bd383n%40googlegroups.com</a>.<br />