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Matthias Krack 2024-01-16 18:49:29 +01:00
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commit e1e5a3eebc
3 changed files with 158 additions and 157 deletions
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107
data/forcefield_section/UO2/Meis2.sec
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@ -1,53 +1,54 @@
# 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

112
data/forcefield_section/UO2/Meis2_k4.sec
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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

96
data/forcefield_section/UO2/Morelon.sec
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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