[CP2K:3203] Gas phase geometry optimization using wavelet - warning

[Teodoro Laino]

Hi Philip,

increase the box size in the corresponding direction.
Teo

On Apr 19, 2011, at 3:16 PM, Philipp Marquetand wrote:

> 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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