Problem with rVV10 vdW

[huy pham]

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

[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

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[huy pham]

Dear Fabian,

Thanks for your quick reply!

I actually found the error similar to the one here: https://groups.google.com/g/cp2k/c/gsxVkhEJMdo/m/_9AMTXJhAAAJ

And you are right: reducing the CUTOFF in &NON_LOCAL solves the problem.

Best,

Huy