[CP2K-user] [CP2K:16350] Problem with rVV10 vdW

[Fabian Ducry]

Dear Huy,

A CUTOFF of 600 in &NON_LOCAL seems excessive and is probably the source 
of the error. Is such a large value really necessary? Try something in 
the range of 20 to 60.

Cheers,

Fabian

On 10.12.2021 19:12, huy pham wrote:
> Hi all,
>
> I have a problem when trying to run cell_opt for molecular crystal 
> using SCAN+rVV10 (cp2k-8.2). The whole input is attached. The error says:
> *******************************************************************************
>  *   ___               *
>  *  /   \                *
>  * [ABORT]               *
>  *  \___/                             CPASSERT failed                *
>  *    |                *
>  *  O/|                *
>  * /| |                *
>  * / \ qs_dispersion_nonloc.F:1437 *
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack =====
>
>            14 vdW_energy
>            13 calculate_dispersion_nonloc
>            12 qs_vxc_create
>            11 qs_ks_build_kohn_sham_matrix
>            10 rebuild_ks_matrix
>             9 qs_ks_update_qs_env
>             8 scf_env_do_scf_inner_loop
>             7 scf_env_do_scf
>             6 qs_energies
>             5 qs_forces
>             4 cp_eval_at
>             3 geoopt_bfgs
>             2 cp_cell_opt
>             1 CP2K
>
> The same input works for other molecular crystals, so maybe the 
> problem is due to the cell and atomic coordinates. But I have no idea 
> how to fix the problem.Any help is appreciated!
>
> Thanks,
>
> Huy
>
> -----------------------
> &FORCE_EVAL
>   METHOD        Quickstep
>   STRESS_TENSOR        ANALYTICAL
>   &DFT
>     BASIS_SET_FILE_NAME                EMSL_BASIS_SETS
>     POTENTIAL_FILE_NAME                GTH_POTENTIALS
>     &MGRID
>       CUTOFF                1200
>       NGRIDS                5
>       REL_CUTOFF        100
>     &END MGRID
>      &QS
>        METHOD                GPW
>        EPS_DEFAULT        1.0E-10
>        EPS_PGF_ORB        1.0E-16
>      &END QS
>
>     &SCF
>
>        SCF_GUESS        ATOMIC
>        EPS_SCF                1.0E-7
>        MAX_SCF                500
>
>        &MIXING
>            METHOD        DIRECT_P_MIXING
>            ALPHA        0.1
>            BETA                1.5
>            NBROYDEN        8
>        &END
>
>     &END SCF
>
>
>     &XC
>       &XC_FUNCTIONAL
>         &LIBXC
>           FUNCTIONAL        MGGA_X_SCAN
>         &END LIBXC
>         &LIBXC
>           FUNCTIONAL        MGGA_C_SCAN
>         &END LIBXC
>       &END XC_FUNCTIONAL
>
>       &vdW_POTENTIAL
>         DISPERSION_FUNCTIONAL        NON_LOCAL
>         &NON_LOCAL
>             TYPE                RVV10
>             PARAMETERS                15.7 0.0093
>             KERNEL_FILE_NAME        rVV10_kernel_table.dat
>             CUTOFF                600
>         &END NON_LOCAL
>       &END vdW_POTENTIAL
>
>       &XC_GRID
>          XC_DERIV        NN50_SMOOTH
>       &END XC_GRID
>     &END XC
>
>   &END DFT
>
>   &SUBSYS
>     &CELL
>        ABC                   18.063515090    18.063515090  18.063515090
>        ALPHA_BETA_GAMMA          109.471220634   109.471220634 
> 109.471220634
>     &END CELL
>
>     &TOPOLOGY
>       COORD_FILE_FORMAT                xyz
>       COORD_FILE_NAME                file.xyz
>       &CENTER_COORDINATES        T
>       &END
>     &END
>
>     &KIND C
>       BASIS_SET Ahlrichs-def2-TZVP
>       POTENTIAL                GTH-PBE-q4
>     &END KIND
>
>     &KIND H
>       BASIS_SET Ahlrichs-def2-TZVP
>       POTENTIAL                GTH-PBE-q1
>     &END KIND
>
>     &KIND O
>       BASIS_SET Ahlrichs-def2-TZVP
>       POTENTIAL                GTH-PBE-q6
>     &END KIND
>
>     &KIND N
>       BASIS_SET Ahlrichs-def2-TZVP
>       POTENTIAL                GTH-PBE-q5
>     &END KIND
>
>   &END SUBSYS
>
>   &PRINT
>      &FORCES ON
>      &END FORCES
>   &END PRINT
>
> &END FORCE_EVAL
>
> &GLOBAL
>   PROJECT        scan_rVV10
>   RUN_TYPE        CELL_OPT
>   PRINT_LEVEL        MEDIUM
> &END GLOBAL
>
> &MOTION
> &END MOTION
>
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