[CP2K-user] [CP2K:21699] Discrepancy in using Range-Separated Hybrid Functional with D4 Correction
Lim Jia Yang
limjiayang.ljy at gmail.com
Tue Jul 29 12:53:38 UTC 2025
Dear CP2K community,
CP2K version 2025.1, ORCA version 6.1.0
I am doing benchmarking on vertical detachment energy. Both functionals
used are from Libxc for calculations in ORCA and CP2K.
First method: LC-ωPBE+D3BJ(2016)
Second method: LC-ωPBE08+D4
The first method gives similar values with a ~0.0002 eV difference between
ORCA and CP2K. The second method shows differences of ~0.024 eV, with CP2K
being lower.
Any advice is really appreciated. I hope I didn't make some mistakes in the
input.
Attached are the CP2K input files for both methods. The output file for the
second method shows "POWELL| Error in trust region". The same error appears
when D4 correction is removed.
ORCA input line for the first method:
! D3BJ aug-cc-pVTZ TightSCF DEFGRID3
%method
method dft
functional hyb_gga_xc_lc_wpbe
D3S6 1.00
D3A1 0.563761
D3S8 0.906564
D3A2 3.593680
end
ORCA input line for the second method:
! D4 aug-cc-pVTZ TightSCF DEFGRID3
%method
method dft
functional hyb_gga_xc_lc_wpbe08_whs
D4S6 1.00
D4A1 0.378
D4S8 1.170
D4A2 4.816
end
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&GLOBAL
PROJECT benchmarking-lcwpbe08-d4
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND H
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&KIND S
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&CELL
ABC 22.0 22.0 22.0
PERIODIC NONE
&END CELL
&TOPOLOGY
&CENTER_COORDINATES T
&END CENTER_COORDINATES
&END TOPOLOGY
&COORD
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
MULTIPLICITY 2
CHARGE -1
UKS T
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-14
EPS_PGF_ORB 1.0E-7
EPSFIT 1.0E-8
&END QS
&MGRID
NGRIDS 4
CUTOFF 600
REL_CUTOFF 55
&END MGRID
&XC
&XC_FUNCTIONAL
&HYB_GGA_XC_LC_WPBE08_WHS
SCALE 1.0
_ALPHA 1.00 ! Fraction of HF exchange
_BETA -1.00 ! Fraction of short-range exact exchange
_OMEGA 0.45 ! Range separation parameter
&END
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE LONGRANGE
OMEGA 0.45
&END
&MEMORY
MAX_MEMORY 3200 ! In MB per MPI rank, use as much to get in-core operation
EPS_STORAGE_SCALING 0.1
&END MEMORY
&END HF
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD4
D4_SCALING 1.000 0.378 1.170 4.816
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 30
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 10
&END OUTER_SCF
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&END SCF
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&END DFT
&END FORCE_EVAL
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&GLOBAL
PROJECT benchmarking-lcwpbe-d32016
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND H
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&KIND S
BASIS_SET aug-cc-pVTZ
LEBEDEV_GRID 100
RADIAL_GRID 100
POTENTIAL ALL
&END KIND
&CELL
ABC 22.0 22.0 22.0
PERIODIC NONE
&END CELL
&TOPOLOGY
&CENTER_COORDINATES T
&END CENTER_COORDINATES
&END TOPOLOGY
&COORD
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
MULTIPLICITY 2
CHARGE -1
UKS T
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-14
EPS_PGF_ORB 1.0E-7
EPSFIT 1.0E-8
&END QS
&MGRID
NGRIDS 4
CUTOFF 600
REL_CUTOFF 55
&END MGRID
&XC
&XC_FUNCTIONAL
&HYB_GGA_XC_LC_WPBE
SCALE 1.0
_ALPHA 1.00 ! Fraction of HF exchange
_BETA -1.00 ! Fraction of short-range exact exchange
_OMEGA 0.40 ! Range separation parameter
&END
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE LONGRANGE
OMEGA 0.40
&END
&MEMORY
MAX_MEMORY 3200 ! In MB per MPI rank, use as much to get in-core operation
EPS_STORAGE_SCALING 0.1
&END MEMORY
&END HF
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3(BJ)
PARAMETER_FILE_NAME dftd3.dat
D3BJ_SCALING 1.000000 0.563761 0.906564 3.593680
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 30
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 10
&END OUTER_SCF
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&END SCF
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&END DFT
&END FORCE_EVAL
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