Gas phase geometry optimization using wavelet - warning
Philipp Marquetand
p.marq... at googlemail.com
Tue Apr 19 13:16:04 UTC 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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