Gas phase geometry optimization using wavelet - warning

Philipp Marquetand p.marq... at googlemail.com
Tue Apr 19 15:16:04 CEST 2011


Hi,
can anyone help me to understand what I am doing wrong here? Probably, I
have to set some cut-offs differently but since I am new to CP2K, I don't
really know how to proceed. Please find the warning and my input file below.
Thanks,
Philipp

 *** 13:59:12 WARNING in ps_wavelet_types:cp2k_distribution_to_z_slices
***
 *** Density hits the upper boundary of the system in
***
 *** XY-plane/user/phchm/cp2k-cvs/cp2k/makefiles/../src/ps_wavelet_types.F
***
 *** line    331
***


&GLOBAL
  PROJECT pyridine
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../basissets/BASIS_SET
    POTENTIAL_FILE_NAME ../basissets/GTH_POTENTIALS
    &MGRID
      CUTOFF 400
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
     POISSON_SOLVER WAVELET
     PERIODIC NONE
    &END POISSON
    &PRINT
      &MO
        EIGENVALUES
        OCCUPATION_NUMBERS
      &END MO
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC 12.0 12.0 12.0
      PERIODIC NONE
    &END CELL
    &COORD
 N     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.300000
 C     1.255737     0.000000     2.025000
 C     2.411881     0.000000     1.357500
 C     2.411881     0.000000    -0.092500
 C     1.255737     0.000000    -0.760000
 H    -0.943102     0.000000     1.844500
 H     1.255737     0.000000     3.114000
 H     3.354982     0.000000     1.902000
 H     3.354982     0.000000    -0.637000
 H     1.454729     0.000000    -1.830665
    &END COORD
    &KIND C
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
  &PRINT
    &GRID_INFORMATION ON
    &END
  &END
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    MAX_FORCE 0.0004
    MAX_ITER 500
    OPTIMIZER BFGS
    TYPE MINIMIZATION
  &END GEO_OPT
&END MOTION
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