[CP2K-user] [CP2K:21386] Requesting Help with - "CPASSERT failed error"

[Johnee Britto]

Dear Matthias,
Thank you so much for your time and the valuable information. It really
helps.

Warm regards,
Johnee

On Thu, 17 Apr 2025, 16:43 Krack Matthias, <matthias.krack at psi.ch> wrote:

> Hi Johnee
>
>
>
> The SCRF method is most likely not maintained since much more than a
> decade and thus it is possibly not fully functional any longer.
>
> The SCCS method adds an additional self-consistency cycle for the
> polarization potential during each SCF iteration step, once a specific SCF
> convergence threshold is reached. This introduces a computational cost for
> the implicit solvent. While using less stringent SCCS parameter settings
> can speed up calculations, it also increases the noise in the atomic
> forces, leading to less stable structure relaxations and MD simulations.
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Johnee
> Britto <johneebritto at gmail.com>
> *Date: *Thursday, 17 April 2025 at 16:15
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:21377] Requesting Help with - "CPASSERT failed error"
>
> Hello CP2K community,
>
>
>
> I am trying to optimize the geometry of a perovskite containing
> roughly 400 atoms
>
> using the implicit solvent model in CP2K. I found there are two
> implicit solvent models available in CPK: SCRF (self-consistent reaction
> field) and the SCCS (continuum solvation model).
>
>
>
> For the SCRF, I am not able to run the calculations due to some CPASSERT
> failed error (see attached screenshot), which might be due to some input
> problem which I have no clue about. Could anyone help me solve this problem?
>
> Here is the GEO_OPT input for SCRF.
>
>
>
> &GLOBAL
>   PROJECT      test
>   PRINT_LEVEL  MEDIUM
>   RUN_TYPE     GEO_OPT
>   FLUSH_SHOULD_FLUSH  T
> &END GLOBAL
> &MOTION
>    &GEO_OPT
>     TYPE MINIMIZATION
>     MAX_DR    1.0E-03
>     MAX_FORCE 1.0E-04
>     RMS_DR    1.0E-03
>     RMS_FORCE 1.0E-04
>     MAX_ITER 1000
>     OPTIMIZER  BFGS
>   &END GEO_OPT
> &END MOTION
>
> &FORCE_EVAL
>    METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME   path-to-basis/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME   path-to-potential/GTH_POTENTIALS
>     CHARGE  0
>     MULTIPLICITY 1
>     &MGRID
>       NGRIDS 4
>       CUTOFF 350
>       REL_CUTOFF 40
>     &END MGRID
>     &QS
>     METHOD GPW
>     EXTRAPOLATION_ORDER 3
>     EPS_DEFAULT 1.0E-12
>     &END QS
>
>
>
>   &SCRF
>
>     EPS_OUT 37.5
>     LMAX  3
>       &SPHERE
>        RADIUS 10
>       &END SPHERE
>     &END SCRF
>
>     &SCF
>       SCF_GUESS    RESTART
>       EPS_SCF      1.0E-6
>       MAX_SCF      50
>       &OUTER_SCF
>         EPS_SCF                    1.0E-6
>         MAX_SCF                    100
>       &END OUTER_SCF
>       &OT ON
>         PRECONDITIONER             FULL_SINGLE_INVERSE
>         MINIMIZER                  CG
>         N_HISTORY_VEC               7
>       &END OT
>        &PRINT
>         &RESTART
>          LOG_PRINT_KEY             T
>         &END RESTART
>       &END PRINT
>     &END SCF
>
>       &XC
>       &XC_GRID
>        XC_SMOOTH_RHO              NN10
>        XC_DERIV                   NN10_SMOOTH
>       &END XC_GRID
>       &XC_FUNCTIONAL              PBE
>       &END XC_FUNCTIONAL
>        &VDW_POTENTIAL
>          POTENTIAL_TYPE  PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>            TYPE  DFTD3
>             REFERENCE_FUNCTIONAL PBE
>             PARAMETER_FILE_NAME ./dftd3.dat
>          &END PAIR_POTENTIAL
>        &END VDW_POTENTIAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &TOPOLOGY
>      COORD_FILE_NAME test.xyz
>      COORD_FILE_FORMAT  XYZ
>      &CENTER_COORDINATES     T
>      &END CENTER_COORDINATES
>     &END TOPOLOGY
>     &PRINT
>     &END PRINT
>     &CELL
>       A   75.00 00.0000 00.0000
>       B   00.0000 75.00 00.0000
>       C   00.0000 00.0000 75.00
>       ALPHA_BETA_GAMMA  90.00 90.00 90.00
>       PERIODIC XYZ
>     &END CELL
>
>
>
> For the SCCS solvent model, I am able to run the calculations just by
> replacing the $SCRF block by
>
>     &SCCS
>     RELATIVE_PERMITTIVITY 37.5
>     &END SCCS
>
> However, the SCF convergence is pretty slow. Can anyone suggest to me on
> how I can accelerate the SCF step using the SCCS model? I even tried
> changing the EPS_SCCS to 1.0E-04, and it is still very slow.
>
>
>
>
>
> Best regards,
>
> Johnee
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/08d98cc2-f84f-4d69-813d-55ef61dc0616n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/08d98cc2-f84f-4d69-813d-55ef61dc0616n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/VKGXymgqO3o/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/ZRAP278MB082751B42D39D9CD385E58D6F4BC2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM
> <https://groups.google.com/d/msgid/cp2k/ZRAP278MB082751B42D39D9CD385E58D6F4BC2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CA%2BWwU%3DXbSiT2qCgFgU3cdNAR%3D-5AuOuB6pOyEQqoByJPFn4fVA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250417/6eab31b3/attachment.htm>