Mismatching between CP2K and VASP results - Adsorption Energy

[Amin]

Dear CP2K experts/users,
I'm working on catalysts and have recently started to work with CP2K. For 
the first step of my journey through CP2K I'm trying to replicate the 
results for CO2 adsorption on Anatase (001) surface that's been done 
previously by using VASP in our group.
Unfortunately, the results that I get for adsorption energy from CP2K are 
far from the results published in literature (done by other packages such 
as VASP). 
I'm struggling with finding the source of problem but after trying 
different modifications (Slab size, Cutoff, Basis sets, Dispersion 
corrections, etc) still couldn't achieve the correct amount of adsorption 
energy. 
- The best result that I've achieved is about -38.08 kcal/mol (with DZVP 
basis sets for C & O) (I tested DZVP, DZVP-SR, TZVP, TZV2P basis sets, but 
the least variation from the results of literature was for DZVP) 
- The result for adsorption energy achieved by VASP for the same structure 
is -34.41 kcal/mol (without zero point energy correction)
- I'm using CP2K version 2.6. the newer versions are not available for me 
at the moment.
I would really appreciate if someone could take a look to my input, xyz and 
output (excel table) files and let me know about any possible problem with 
them..


&GLOBAL
  PROJECT c-dzvp
  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
    MULTIPLICITY 1
    CHARGE 0
    &MGRID
CUTOFF 1200
REL_CUTOFF 60
    &END MGRID
    &QS
METHOD GPW
EPS_DEFAULT 1.0E-10
    &END QS
    &POISSON
PERIODIC XYZ
    &END POISSON
    &SCF                
      SCF_GUESS
      EPS_SCF 1.0E-6
      MAX_SCF 140
      &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 15.138 15.138 30.000
      PERIODIC XYZ 
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME  ./c.xyz
    &END
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-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-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 4.500000E-004
&END
&CONSTRAINT
 &FIXED_ATOMS
LIST 0..95
 &END FIXED_ATOMS
&END CONSTRAINT
&END MOTION



 
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