ERROR when USE_FINER_DRID used

[贾建峰]

Hi, everyone,
To avoid an imaginary frequency, I use the USE_FINDER_GRID in the XC_GRID suggested by Florian Schiffmann (https://groups.google.com/forum/?fromgroups#!topic/cp2k/DVCV0epl7Wo). However, an error was raised with the message:


application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
 grid 1 :    8                spherical :F                  reference :    0
 grid 2 :   14                spherical :F                  reference :    9


 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                           Incompatible grids                         *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                     pw/pw_methods.F:240 *
 *******************************************************************************




 ===== Routine Calling Stack =====


           13 pw_copy
           12 pw_transfer
           11 calculate_dispersion_nonloc
           10 qs_vxc_create
            9 qs_ks_build_kohn_sham_matrix
            8 rebuild_ks_matrix
            7 qs_ks_update_qs_env
            6 scf_env_do_scf_inner_loop
            5 scf_env_do_scf
            4 qs_energies
            3 qs_forces
            2 rep_env_calc_e_f
            1 CP2K
My input file is listed below. Can everyone give me a help?


Jianfeng Jia




&GLOBAL
  PRINT_LEVEL  LOW
  RUN_TYPE  VIBRATIONAL_ANALYSIS
&END GLOBAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
LIST 1..144
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
&VIBRATIONAL_ANALYSIS
DX 0.01
INTENSITIES F
FULLY_PERIODIC T
&END VIBRATIONAL_ANALYSIS
&FORCE_EVAL
  METHOD  QS
  STRESS_TENSOR  ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME ${DATAPATH}/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ${DATAPATH}/GTH_POTENTIALS
    &SCF
      EPS_SCF 1.0E-9
      CHOLESKY  INVERSE
      ADDED_MOS 400
      MAX_SCF 200
      &SMEAR  ON
         METHOD FERMI_DIRAC
         ELECTRONIC_TEMPERATURE [K] 100
       &END SMEAR
        &DIAGONALIZATION
          ALGORITHM STANDARD
       &END DIAGONALIZATION
      &MIXING
           METHOD BROYDEN_MIXING
           ALPHA   0.1
           BETA    1.5
           NBROYDEN  8
       &END
       &PRINT
         &RESTART
           &EACH
               QS_SCF 50
           &END
           ADD_LAST NUMERIC
         &END
       &END
      &OUTER_SCF
     EPS_SCF 1.0E-9
    MAX_SCF 3
         &END
    &END SCF
    &QS
      METHOD  GaPW
      EPS_DEFAULT 1e-18
      EXTRAPOLATION USE_GUESS
    &END QS
    &MGRID
      CUTOFF   600
      REL_CUTOFF 50
    &END MGRID


    &XC
      &XC_GRID
      USE_FINER_GRID
      &END XC_GRID
      &XC_FUNCTIONAL PBE  
      &END XC_FUNCTIONAL
 &vdW_POTENTIAL
    DISPERSION_FUNCTIONAL NON_LOCAL
    &NON_LOCAL
      TYPE DRSLL
      VERBOSE_OUTPUT
      KERNEL_FILE_NAME ${DATAPATH}/vdW_kernel_table.dat
      CUTOFF  80
    &END NON_LOCAL
 &END vdW_POTENTIAL
    &END XC
        &POISSON
      periodic xyz
      poisson_solver periodic
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
     ABC 16.585883 16.585883 22.0
   ALPHA_BETA_GAMMA 90.0 90.0 120.0
   PERIODIC XYZ
  &END CELL
  &COORD
 @include 'xyz'
  &END COORD
   &KIND Pt
     BASIS_SET DZVP-MOLOPT-SR-GTH-q18
     POTENTIAL GTH-PBE-q18
   &END KIND
   &KIND O
     BASIS_SET TZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q6
   &END KIND
 &KIND C
     BASIS_SET TZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q4
   &END KIND
   &KIND H
     BASIS_SET TZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q1
   &END KIND


    &TOPOLOGY
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL



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