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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 | ||
&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 | ||
# 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 |
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@@ -1,56 +1,56 @@ | ||
# 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 | ||
K2_SPRING [eV*angstrom^-2] 70.824 | ||
K4_SPRING [eV*angstrom^-4] 849.888 | ||
MAX_DISTANCE [angstrom] 0.5 | ||
&END SHELL | ||
&SHELL U | ||
CORE_CHARGE -2.84 | ||
SHELL_CHARGE +6.84 | ||
MASS_FRACTION 0.01 | ||
K2_SPRING [eV*angstrom^-2] 171.556 | ||
K4_SPRING [eV*angstrom^-4] 2058.672 | ||
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 | ||
# 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 | ||
K2_SPRING [eV*Angstrom^-2] 70.824 | ||
K4_SPRING [eV*Angstrom^-4] 849.888 | ||
MAX_DISTANCE [Angstrom] 0.5 | ||
&END SHELL | ||
&SHELL U | ||
CORE_CHARGE -2.84 | ||
SHELL_CHARGE +6.84 | ||
MASS_FRACTION 0.01 | ||
K2_SPRING [eV*Angstrom^-2] 171.556 | ||
K4_SPRING [eV*Angstrom^-4] 2058.672 | ||
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 |
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---|---|---|
@@ -1,48 +1,48 @@ | ||
# https://doi.org/10.1080/1478643031000091454 | ||
# https://doi.org/10.1557/opl.2012.520 | ||
# https://doi.org/10.1103/PhysRevB.85.184103 | ||
&FORCEFIELD | ||
ZBL_SCATTERING off | ||
&CHARGE | ||
ATOM U | ||
CHARGE +3.227252 | ||
&END CHARGE | ||
&CHARGE | ||
ATOM O | ||
CHARGE -1.613626 | ||
&END CHARGE | ||
&NONBONDED | ||
&BUCK4RANGES | ||
ATOMS O O | ||
A [eV] 11272.6 | ||
B [angstrom^-1] 1/0.1363 | ||
C [eV*angstrom^6] 134.0 | ||
R1 [angstrom] 1.2 | ||
R2 [angstrom] 2.1 | ||
R3 [angstrom] 2.6 | ||
# POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 | ||
# POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 | ||
RCUT [angstrom] 10.4 | ||
&END BUCK4RANGES | ||
&WILLIAMS | ||
ATOMS O U | ||
A [eV] 566.498 | ||
B [angstrom^-1] 1/0.42056 | ||
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 | ||
# https://doi.org/10.1080/1478643031000091454 | ||
# https://doi.org/10.1557/opl.2012.520 | ||
# https://doi.org/10.1103/PhysRevB.85.184103 | ||
&FORCEFIELD | ||
ZBL_SCATTERING off | ||
&CHARGE | ||
ATOM U | ||
CHARGE +3.227252 | ||
&END CHARGE | ||
&CHARGE | ||
ATOM O | ||
CHARGE -1.613626 | ||
&END CHARGE | ||
&NONBONDED | ||
&BUCK4RANGES | ||
ATOMS O O | ||
A [eV] 11272.6 | ||
B [Angstrom^-1] 1/0.1363 | ||
C [eV*Angstrom^6] 134.0 | ||
R1 [Angstrom] 1.2 | ||
R2 [Angstrom] 2.1 | ||
R3 [Angstrom] 2.6 | ||
# POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 | ||
# POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 | ||
RCUT [Angstrom] 10.4 | ||
&END BUCK4RANGES | ||
&WILLIAMS | ||
ATOMS O U | ||
A [eV] 566.498 | ||
B [Angstrom^-1] 1/0.42056 | ||
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 |