Too low adsorption energy
Amin
amin.jaf... at gmail.com
Thu Mar 2 00:38:03 UTC 2017
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170301/7822edc9/attachment.htm>
More information about the CP2K-user
mailing list