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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