[CP2K-user] High cutoff for Force Converage

[Hedley Dong]

&GLOBAL
PROJECT DPGEN
&END GLOBAL
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
UKS T
MULTIPLICITY 1
&MGRID
CUTOFF 350
REL_CUTOFF 50
NGRIDS 4
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 5.0E-6
MAX_SCF 300
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&OUTER_SCF ON
MAX_SCF 4
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&vdw_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
R_CUTOFF 15.
&END PAIR_POTENTIAL
&END vdw_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
A 7.552 0.    0.   
B 0.    7.552 0.   
C  0.     0.    18.972
&END CELL
&COORD
@include coord.xyz
&END COORD
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END
&KIND Ti
POTENTIAL GTH-PBE-q12
BASIS_SET DZVP-MOLOPT-SR-GTH
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING [eV] 1
L 2
U_MINUS_J [eV] 5
&END DFT_PLUS_U
&END
&END SUBSYS
&PRINT
&FORCES ON
&END FORCES
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL

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