some questions about Adsorption energy of Nickel atom/cluster on oxide surfaces
Amin
amin.jaf... at gmail.com
Tue Sep 26 12:33:10 UTC 2017
Hi folks,
I'm new to CP2K and I want to measure adsorption energy of Ni atom (in
further steps, cluster) on some oxide surfaces. Here are my questions:
1. When I try to calculate Energy of single Ni atom in gas phase by using
Diagonalization method, it works with MULTIPLICITY 1, but once I set the
MULTIPLICITY to 3, it doesn't converge. (Please check my input file below).
I was wondering what's the reason for that? and how can I overcome this
problem.
2. Is that reliable to calculate the energy of Ni atom/cluster with
Diagonalization but the energy of complex (Ni on oxide surface) with OT and
then compare them together to achieve the adsorption energy of metal? Do I
need to use same method for all of the calculations? even if there is just
one single Ni atom adsorbed on the surface?
3. the same question for POISSON_SOLVER: is that OK to use different
Poisson solvers for metal atom/cluster and the complex? or again I need to
use the same solvers to achieve the correct amount for adsorption energy?
I would highly appreciate your advises.
P.S:Here is my input file for the calculation of single Ni atom:
&GLOBAL
PROJECT m-Ni
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
UKS
MULTIPLICITY 3
&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 500
ADDED_MOS 20
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
&EACH
QS_SCF 100
&END
ADD_LAST NUMERIC
&END
&END PRINT
&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
A 11.35350 0.00000 0.00000
B -5.67675 15.1390 0.00000
C 0.000000 0.00000 30.0000
PERIODIC XY
&END CELL
&COORD
@INCLUDE 'Ni.coord'
&END COORD
&KIND C
ELEMENT C
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND Ni
ELEMENT Ni
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q18
&END KIND
&KIND O
ELEMENT O
BASIS_SET TZVP-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 4.500E-004
&END
&END MOTION
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