ERRORL2 in pw_grids:pw_grid_setup_internal processor

[Svante]

Hi!

I'm trying to do a geometry and cell optimization of a periodic NiO-
cluster with GPW. I'm quite new to cp2k, so I've been fiddling around
a bit with the input files, and searching (this group mostly) for
answers when I got stuck. I know NiO is quite hard to model, partly
since it's antiferromagnetic, but since cp2k has support for UKS and
you can manually change the occupation of alpha and beta electrons it
should be possible.

I've pasted my input file below, and I realize many of the parameters
are not the ideal for my situation,  but as I said, I'm quite new to
QM-calculations in general and cp2k in particular. I get an error
during the first optimization step, when the multigrid is printing,
and the error seems to have to do with the plan wave grid somehow.
This is what the error looks like:

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 
-------------------------------------------------------------------------------
 ----                             MULTIGRID
INFO                            ----
 
-------------------------------------------------------------------------------
 count for grid        1:          24048          cutoff
[a.u.]          140.00
 count for grid        2:          10524          cutoff
[a.u.]           46.67
 count for grid        3:           5828          cutoff
[a.u.]           15.56
 count for grid        4:           1616          cutoff
[a.u.]            5.19
 total gridlevel count  :          42016
 *
 *** 19:45:53 ERRORL2 in pw_grids:pw_grid_setup_internal
processor      0   ***
 *** err=-300  condition FAILED at line
451                                 ***
 *

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

           10 pw_grid_setup
            9 pw_env_rebuild
            8 qs_env_rebuild_pw_env
            7 cp_eval_at
            6 linmin_2pnt
            5 cg_linmin
            4 cp_cg_main
            3 geoopt_cg
            2 cp_cell_opt
            1 CP2K
 CP2K| condition FAILED at line 451
 CP2K| Abnormal program termination, stopped by process number 0



And here is the input file:


&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR NUMERICAL
  &DFT
    BASIS_SET_FILE_NAME /home/tore/cp2k/tests/QS/BASIS_SET
    POTENTIAL_FILE_NAME /home/tore/cp2k/tests/QS/POTENTIAL
#    &POISSON
#      PERIODIC XYZ
#    &END POISSON
    &MGRID

    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
#     ADDED_MOS 20
      EPS_SCF 1.0E-5
      MAX_SCF 5
      CHOLESKY INVERSE
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
#      &PRINT
#        &PROGRAM_RUN_INFO MEDIUM
#        &END
#        &TOTAL_DENSITIES MEDIUM
#        &END
#        &MO_MAGNITUDE MEDIUM
#        &END
#      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    UKS
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.178 4.178 4.178
      PERIODIC XYZ
    &END CELL
    &COORD
      Ni1 0 0 0
      Ni2 2.089 2.089 0
      Ni1 0 2.089 2.089
      Ni2 2.089 0 2.089
      O 2.089 0 0
      O 0 2.089 0
      O 0 0 2.089
      O 2.089 2.089 2.089
    &END COORD

    &KIND Ni1
      ELEMENT Ni
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PADE-q18
      &BS
        &ALPHA
          #tar bort en spinn upp-elektron från 4s och 1 från 3d
          NEL -1 -1
          L    0  2
          N    4  3
        &END ALPHA
        &BETA
          #tar bort en spinn ner-elektron från 4s och adderar en 3d
          NEL -1  1
          L    0  2
          N    4  3
        &END BETA
      &END BS
    &END KIND

    &KIND Ni2
      ELEMENT Ni
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PADE-q18
      &BS
        &ALPHA
          #tar bort en spinn upp-elektron från 4s och adderar en 3d
          NEL -1  1
          L    0  2
          N    4  3
        &END ALPHA
        &BETA
          #tar bort en spinn ner-elektron från 4s och 1 från 3d
          NEL -1 -1
          L    0  2
          N    4  3
        &END BETA
      &END BS
    &END KIND

    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
      &BS
        &ALPHA
          NEL +1
          L    1
          N    2
        &END ALPHA
        &BETA
          NEL +1
          L    1
          N    1
        &END BETA
      &END BS
    &END KIND
#    &PRINT
#      &CELL MEDIUM
#      &END CELL
#      &KINDS MEDIUM
#      &END KINDS
#    &END PRINT
  &END SUBSYS
#  &PRINT
#    &DISTRIBUTION MEDIUM
#    &END DISTRIBUTION
#    &TOTAL_NUMBERS MEDIUM
#    &END TOTAL_NUMBERS
#  &END PRINT
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT_NAME NiOtest10
  RUN_TYPE CELL_OPT
  EXTENDED_FFT_LENGTHS
&END GLOBAL
&MOTION
  &CELL_OPT
    TYPE GEO_OPT
    OPTIMIZER CG
#    KEEP_ANGLES TRUE
    &CG
      &LINE_SEARCH
        TYPE 2PNT
        &2PNT
        &END 2PNT
      &END LINE_SEARCH
    &END CG
#    &PRINT
#      &CELL MEDIUM
#      &END CELL
 #     &PROGRAM_RUN_INFO MEDIUM
 #     &END PROGRAM_RUN_INFO
#    &END PRINT
  &END CELL_OPT
  &GEO_OPT
    MAX_ITER 300
    OPTIMIZER LBFGS
 #   &PRINT
 #     &PROGRAM_RUN_INFO MEDIUM
 #     &END PROGRAM_RUN_INFO
 #   &END PRINT
  &END GEO_OPT
&END MOTION


What am I doing wrong here, and what exactly does the errormessage
mean? Does it have to do with the EXTENDED_FFT_LENGHTS if cp2k wasn't
properly linked to that FFT-library (I think it is, but I'm not
totally sure)?

Thanks in advance

/Svante