[CP2K-user] [CP2K:21061] Re: CDFT geometry optimization convergence issue

uca...@ucl.ac.uk ucapca1 at ucl.ac.uk
Sat Jan 18 03:07:14 UTC 2025


Hi Akanksha,

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?

Otherwise I suggest you follow the recommended keywords at
https://manual.cp2k.org/trunk/methods/dft/constrained.html
https://www.cp2k.org/_media/events:2018_user_meeting:cp2k-uk-2018-holmberg.pdf
https://pubs.acs.org/doi/full/10.1021/acs.jctc.2c00284
https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-cdft-hirshfeld-3/hirshfeld_qs.inc

The most important changes are probably:
OPTIMIZER               BROYDEN  ->  NEWTON_LS
SHAPE_FUNCTION      GAUSSIAN   -> DENSITY
MAX_SCF 20  -> 60

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.

Chris



On Friday, 17 January 2025 at 08:24:39 UTC Akanksha wrote:

> 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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