Too low adsorption energy
Marcella Iannuzzi
marci... at gmail.com
Thu Mar 2 10:31:21 UTC 2017
Hi,
the Poisson solver you are using looks wrong. Start using a xyz periodicity
with enough vacuum space.
regards
Marcella
On Thursday, March 2, 2017 at 1:38:03 AM UTC+1, Amin wrote:
>
> Hi folks, I've got a problem with my results. I'm trying to replicate the
> results of a calculation done by VASP in CP2K but there is a major
> difference between outcomes.
> I want to determine *adsorption energy of a Co2 molecule on Anatase (001)
> surface*. Adsorption energy achieved by CP2k for me is too low (almost
> 1/4 of the actual results!). I'm totally new in CP2K and I don't know what
> is wrong with my calculation.
> Could you please take a look to my input and XYZ files and let me know
> what is the problem with them?
>
> Here is my input file:
>
> &GLOBAL
> PROJECT Chemisorption-newconf
> RUN_TYPE GEO_OPT
> PRINT_LEVEL LOW
> EXTENDED_FFT_LENGTHS
> &END GLOBAL
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> LSD
> CHARGE 0
> MULTIPLICITY 1
> &MGRID
> CUTOFF 800
> REL_CUTOFF 60
> &END MGRID
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-12
> &END QS
> &POISSON
> PERIODIC XY
> POISSON_SOLVER MT
> &END POISSON
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-6
> MAX_SCF 100
> &OT
> PRECONDITIONER FULL_ALL
> MINIMIZER CG
> &END OT
> &OUTER_SCF
> MAX_SCF 20
> EPS_SCF 1.0E-6
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &VDW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3(BJ)
> REFERENCE_FUNCTIONAL PBE
> CALCULATE_C9_TERM .FALSE.
> PARAMETER_FILE_NAME dftd3.dat
> R_CUTOFF 15.0
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
> &END XC
> &END DFT
>
> &SUBSYS
> &CELL
> ABC 7.569 7.569 24.0000
> PERIODIC XY
> &END CELL
> &TOPOLOGY
> COORD_FILE_FORMAT XYZ
> COORD_FILE_NAME ./Anatase001-48.xyz
> &END
> &KIND C
> ELEMENT C
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q4
> &END KIND
> &KIND Ti
> ELEMENT Ti
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q12
> &END KIND
> &KIND O
> ELEMENT O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
> &END SUBSYS
> &PRINT
> &TOTAL_NUMBERS ON
> &END TOTAL_NUMBERS
> &END PRINT
> &END FORCE_EVAL
> &MOTION
> &GEO_OPT
> OPTIMIZER BFGS
> MAX_FORCE 4.50000000E-004
> &END
> &CONSTRAINT
> &FIXED_ATOMS
> LIST 0..23
> &END FIXED_ATOMS
> &END CONSTRAINT
> &END MOTION
>
>
> Coordinate file (XYZ):
>
> 51
> O 1.158669e-16 1.892250e+00 1.580516e+00 0.00000 0.25000 0.06585
> O 1.158669e-16 5.676750e+00 1.580516e+00 0.00000 0.75000 0.06585
> O 3.784500e+00 1.892250e+00 1.580516e+00 0.50000 0.25000 0.06585
> O 3.784500e+00 5.676750e+00 1.580516e+00 0.50000 0.75000 0.06585
> Ti 0.000000e+00 0.000000e+00 1.979545e+00 0.00000 0.00000 0.08248
> Ti 0.000000e+00 3.784500e+00 1.979545e+00 0.00000 0.50000 0.08248
> Ti 3.784500e+00 0.000000e+00 1.979545e+00 0.50000 0.00000 0.08248
> Ti 3.784500e+00 3.784500e+00 1.979545e+00 0.50000 0.50000 0.08248
> O 1.892250e+00 -1.158669e-16 2.378575e+00 0.25000 -0.00000 0.09911
> O 1.892250e+00 3.784500e+00 2.378575e+00 0.25000 0.50000 0.09911
> O 5.676750e+00 -1.158669e-16 2.378575e+00 0.75000 -0.00000 0.09911
> O 5.676750e+00 3.784500e+00 2.378575e+00 0.75000 0.50000 0.09911
> O 0.000000e+00 0.000000e+00 3.959091e+00 0.00000 0.00000 0.16496
> O 0.000000e+00 3.784500e+00 3.959091e+00 0.00000 0.50000 0.16496
> O 3.784500e+00 0.000000e+00 3.959091e+00 0.50000 0.00000 0.16496
> O 3.784500e+00 3.784500e+00 3.959091e+00 0.50000 0.50000 0.16496
> Ti 1.892250e+00 -1.158669e-16 4.358120e+00 0.25000 -0.00000 0.18159
> Ti 1.892250e+00 3.784500e+00 4.358120e+00 0.25000 0.50000 0.18159
> Ti 5.676750e+00 -1.158669e-16 4.358120e+00 0.75000 -0.00000 0.18159
> Ti 5.676750e+00 3.784500e+00 4.358120e+00 0.75000 0.50000 0.18159
> O 1.892250e+00 1.892250e+00 4.757150e+00 0.25000 0.25000 0.19821
> O 1.892250e+00 5.676750e+00 4.757150e+00 0.25000 0.75000 0.19821
> O 5.676750e+00 1.892250e+00 4.757150e+00 0.75000 0.25000 0.19821
> O 5.676750e+00 5.676750e+00 4.757150e+00 0.75000 0.75000 0.19821
> O 1.892250e+00 -1.158669e-16 6.337666e+00 0.25000 -0.00000 0.26407
> O 1.892250e+00 3.784500e+00 6.337666e+00 0.25000 0.50000 0.26407
> O 5.676750e+00 -1.158669e-16 6.337666e+00 0.75000 -0.00000 0.26407
> O 5.676750e+00 3.784500e+00 6.337666e+00 0.75000 0.50000 0.26407
> Ti 1.892250e+00 1.892250e+00 6.736695e+00 0.25000 0.25000 0.28070
> Ti 1.892250e+00 5.676750e+00 6.736695e+00 0.25000 0.75000 0.28070
> Ti 5.676750e+00 1.892250e+00 6.736695e+00 0.75000 0.25000 0.28070
> Ti 5.676750e+00 5.676750e+00 6.736695e+00 0.75000 0.75000 0.28070
> O 1.158669e-16 1.892250e+00 7.135725e+00 0.00000 0.25000 0.29732
> O 1.158669e-16 5.676750e+00 7.135725e+00 0.00000 0.75000 0.29732
> O 3.784500e+00 1.892250e+00 7.135725e+00 0.50000 0.25000 0.29732
> O 3.784500e+00 5.676750e+00 7.135725e+00 0.50000 0.75000 0.29732
> O 1.892250e+00 1.892250e+00 8.716241e+00 0.25000 0.25000 0.36318
> O 1.892250e+00 5.676750e+00 8.716241e+00 0.25000 0.75000 0.36318
> O 5.676750e+00 1.892250e+00 8.716241e+00 0.75000 0.25000 0.36318
> O 5.676750e+00 5.676750e+00 8.716241e+00 0.75000 0.75000 0.36318
> Ti 1.158669e-16 1.892250e+00 9.115270e+00 0.00000 0.25000 0.37980
> Ti 1.158669e-16 5.676750e+00 9.115270e+00 0.00000 0.75000 0.37980
> Ti 3.784500e+00 1.892250e+00 9.115270e+00 0.50000 0.25000 0.37980
> Ti 3.784500e+00 5.676750e+00 9.115270e+00 0.50000 0.75000 0.37980
> O 0.000000e+00 0.000000e+00 9.514300e+00 0.00000 0.00000 0.39643
> O 0.000000e+00 3.784500e+00 9.514300e+00 0.00000 0.50000 0.39643
> O 3.784500e+00 0.000000e+00 9.514300e+00 0.50000 0.00000 0.39643
> O 3.784500e+00 3.784500e+00 9.514300e+00 0.50000 0.50000 0.39643
> O 3.017273e+00 1.892272e+00 9.876240e+00 0.39864 0.25000 0.41151
> O 7.672272e-01 1.892228e+00 9.876240e+00 0.10136 0.25000 0.41151
> C 1.892250e+00 1.892250e+00 9.876240e+00 0.25000 0.25000 0.41151
>
>
>
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