CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?

[Megha Anand]

I am running into similar issue with iron complexes with PBE functional. 
Someone please help.

On Sunday, October 23, 2016 at 10:51:17 AM UTC-4, J. Ye wrote:
>
> Hi, 
>
> I studied a Ni(OH)2 cluster, basically it is a Ni4 cluster. each Ni bond 
> with 4 OH. Then there's two open site on top and bottom of Ni-4OH planar 
> (Ni-4OH is square). I put two H2O molecule on the top and bottom of Ni (1.9 
> angstrom). The H2O move away from Ni (about 3 angstrom) after optimized by 
> CP2K (PBE, D3), however, H2O stays at Ni (2.0 angstrom) after optimized by 
> Gaussian( M06L). 
>
> Any CP2K expert know the reason about this different results? 
>
> Thanks very much!
>
> &GLOBAL
>   PROJECT Ni4_h2o_cluster
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   &SUBSYS
>     &CELL
>       A  40.0000   0.0000   0.0000
>       B  0.00000  40.0000  0.0000
>       C  0.00000  0.00000  40.0000
>       PERIODIC NONE
>     &END CELL
>      &TOPOLOGY
>       COORD_FILE_NAME ./Ni4_h2o_cluster.xyz
>       COORD_FILE_FORMAT XYZ
>       CONNECTIVITY OFF
>     &END TOPOLOGY
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q4
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q1
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q6
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND Zr
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q12
>       POTENTIAL GTH-PBE-q12
>     &END KIND
>     &KIND Ni
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q18
>       POTENTIAL GTH-PBE-q18
>     &END KIND
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/GTH_POTENTIALS
>     &QS
>       EPS_DEFAULT 1.0E-14
>     &END QS
>     &MGRID
>       CUTOFF 360
>       NGRIDS 4
>       REL_CUTOFF 60
>     &END MGRID
>     &SCF
>       SCF_GUESS RESTART
>       EPS_SCF 1.0E-07
>       MAX_SCF 1000
>       &OT TRUE
>        PRECONDITIONER FULL_ALL
>        MINIMIZER CG
>        ENERGY_GAP 0.001
>      &END OT
>       &PRINT
>         &RESTART OFF
>         &END RESTART
>       &END PRINT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>          &VDW_POTENTIAL
>            DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>              &PAIR_POTENTIAL
>               TYPE DFTD3
>               REFERENCE_FUNCTIONAL PBE
>               PARAMETER_FILE_NAME 
> ~/input/cp2k/cp2k-2.4.0/tests/QS/dftd3.dat
>               R_CUTOFF 10.0
>              &END PAIR_POTENTIAL
>           &END VDW_POTENTIAL
>     &END XC
>   &END DFT
> &END FORCE_EVAL
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     MAX_DR    1.0E-03
>     MAX_FORCE 1.0E-04
>     RMS_DR    1.0E-03
>     RMS_FORCE 1.0E-04
>     MAX_ITER 2000
>     OPTIMIZER BFGS
>    &END GEO_OPT
>   &PRINT
>      &CELL HIGH
>      &END CELL
>      &STRUCTURE_DATA ON
>      &END STRUCTURE_DATA
>    &END PRINT
> &END MOTION
>
>
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