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# https://doi.org/10.1016/j.jnucmat.2005.01.001
# https://doi.org/10.1557/opl.2012.520
# https://doi.org/10.1103/PhysRevB.85.184103
&FORCEFIELD
ZBL_SCATTERING off
&SHELL O
CORE_CHARGE +1.186267
SHELL_CHARGE -3.186267
MASS_FRACTION 0.1
SPRING [eV*Angstrom^-2] 70.824
MAX_DISTANCE [Angstrom] 0.5
&END SHELL
&SHELL U
CORE_CHARGE -2.84
SHELL_CHARGE +6.84
MASS_FRACTION 0.01
SPRING [eV*Angstrom^-2] 171.556
MAX_DISTANCE [Angstrom] 0.5
&END SHELL
&NONBONDED
&BUCK4RANGES
ATOMS O O
A [eV] 20908.03
B [Angstrom^-1] 1/0.129629
C [eV*Angstrom^6] 229.04
R1 [Angstrom] 1.17
R2 [Angstrom] 1.62
R3 [Angstrom] 2.84
# POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744
# POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736
RCUT [Angstrom] 10.4
&END BUCK4RANGES
&WILLIAMS
ATOMS O U
A [eV] 844.41
B [Angstrom^-1] 1/0.425243
C [eV*Angstrom^6] 0.0
RCUT [Angstrom] 10.4
&END WILLIAMS
&WILLIAMS
ATOMS U U
A [eV] 0.0
B [Angstrom^-1] 0.0
C [eV*Angstrom^6] 0.0
RCUT [Angstrom] 10.4
&END WILLIAMS
&END NONBONDED
&SPLINE
EMAX_ACCURACY [hartree] 0.02
EMAX_SPLINE [hartree] 1.0E4
EPS_SPLINE [hartree] 1.0E-7
R0_NB [Angstrom] 0.1
&END SPLINE
&END FORCEFIELD
|
