Hi,<br>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.<br>
Thanks,<br>Philipp<br><br> *** 13:59:12 WARNING in ps_wavelet_types:cp2k_distribution_to_z_slices ***<br> *** Density hits the upper boundary of the system in ***<br> *** XY-plane/user/phchm/cp2k-cvs/cp2k/makefiles/../src/ps_wavelet_types.F ***<br>
*** line 331 ***<br><br><br>&GLOBAL<br> PROJECT pyridine<br> RUN_TYPE GEO_OPT <br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD Quickstep<br>
&DFT<br> BASIS_SET_FILE_NAME ../basissets/BASIS_SET<br> POTENTIAL_FILE_NAME ../basissets/GTH_POTENTIALS <br> &MGRID<br> CUTOFF 400<br> &END MGRID <br> &XC<br> &XC_FUNCTIONAL PBE<br>
&END XC_FUNCTIONAL<br> &END XC <br> &POISSON<br> POISSON_SOLVER WAVELET<br> PERIODIC NONE<br> &END POISSON<br> &PRINT<br> &MO<br> EIGENVALUES<br> OCCUPATION_NUMBERS<br>
&END MO<br> &END PRINT <br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 12.0 12.0 12.0<br> PERIODIC NONE<br> &END CELL<br> &COORD<br> N 0.000000 0.000000 0.000000<br>
C 0.000000 0.000000 1.300000<br> C 1.255737 0.000000 2.025000<br> C 2.411881 0.000000 1.357500<br> C 2.411881 0.000000 -0.092500<br> C 1.255737 0.000000 -0.760000<br>
H -0.943102 0.000000 1.844500<br> H 1.255737 0.000000 3.114000<br> H 3.354982 0.000000 1.902000<br> H 3.354982 0.000000 -0.637000<br> H 1.454729 0.000000 -1.830665<br>
&END COORD<br> &KIND C<br> BASIS_SET DZVP-GTH-PBE<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-GTH-PBE<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br>
&KIND H<br> BASIS_SET DZVP-GTH-PBE<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &END SUBSYS<br> &PRINT <br> &GRID_INFORMATION ON<br> &END<br> &END<br>&END FORCE_EVAL<br>
&MOTION<br> &GEO_OPT<br> MAX_FORCE 0.0004<br> MAX_ITER 500<br> OPTIMIZER BFGS<br> TYPE MINIMIZATION<br> &END GEO_OPT<br>&END MOTION <br><br>