[CP2K:8224] ERROR when USE_FINER_DRID used

[hut... at chem.uzh.ch]

Hi

thank you for pointing out this problem. We will try to solve
this issue as soon as possible.

In the mean time you can run your application without defining
a reduced cutoff for the vdW functional.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: 贾建峰 
Sent by: cp... at googlegroups.com
Date: 10/09/2016 08:23AM
Subject: [CP2K:8224] ERROR when USE_FINER_DRID used

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 CP2KMy 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_ATOMSLIST 1..144&END FIXED_ATOMS&END CONSTRAINT&END MOTION&VIBRATIONAL_ANALYSISDX 0.01INTENSITIES FFULLY_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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