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Introduce force field database for Fist
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Matthias Krack
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4 changed files with 302 additions and 0 deletions
53
data/Fist/UO2/Meis2.ffp
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53
data/Fist/UO2/Meis2.ffp
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# https://doi.org/10.1016/j.jnucmat.2005.01.001
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# https://doi.org/10.1557/opl.2012.520
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# https://doi.org/10.1103/PhysRevB.85.184103
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&FORCEFIELD
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&SHELL O
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CORE_CHARGE +1.186267
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SHELL_CHARGE -3.186267
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MASS_FRACTION 0.1
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SPRING [eV*angstrom^-2] 70.824
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MAX_DISTANCE [angstrom] 0.5
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&END SHELL
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&SHELL U
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CORE_CHARGE -2.84
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SHELL_CHARGE +6.84
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MASS_FRACTION 0.01
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SPRING [eV*angstrom^-2] 171.556
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MAX_DISTANCE [angstrom] 0.5
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&END SHELL
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&NONBONDED
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&BUCK4RANGES
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ATOMS O O
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A [eV] 20908.03
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B [angstrom^-1] 1/0.129629
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C [eV*angstrom^6] 229.04
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R1 [angstrom] 1.17
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R2 [angstrom] 1.62
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R3 [angstrom] 2.84
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# POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744
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# POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736
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RCUT [angstrom] 10.4
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&END BUCK4RANGES
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&WILLIAMS
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ATOMS O U
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A [eV] 844.41
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B [angstrom^-1] 1/0.425243
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C [eV*angstrom^6] 0.0
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RCUT [angstrom] 10.4
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&END WILLIAMS
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&WILLIAMS
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ATOMS U U
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A [eV] 0.0
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B [angstrom^-1] 0.0
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C [eV*angstrom^6] 0.0
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RCUT [angstrom] 10.4
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&END WILLIAMS
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&END NONBONDED
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&SPLINE
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EMAX_ACCURACY [hartree] 0.02
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EMAX_SPLINE [hartree] 1.0E4
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EPS_SPLINE [hartree] 1.0E-7
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R0_NB [angstrom] 0.1
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&END SPLINE
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&END FORCEFIELD
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56
data/Fist/UO2/Meis2_k4.ffp
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data/Fist/UO2/Meis2_k4.ffp
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@ -0,0 +1,56 @@
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# https://doi.org/10.1016/j.jnucmat.2005.01.001
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# https://doi.org/10.1557/opl.2012.520
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# https://doi.org/10.1103/PhysRevB.85.184103
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&FORCEFIELD
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ZBL_SCATTERING off
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&SHELL O
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CORE_CHARGE +1.186267
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SHELL_CHARGE -3.186267
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MASS_FRACTION 0.1
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K2_SPRING [eV*angstrom^-2] 70.824
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K4_SPRING [eV*angstrom^-4] 849.888
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MAX_DISTANCE [angstrom] 0.5
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&END SHELL
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&SHELL U
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CORE_CHARGE -2.84
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SHELL_CHARGE +6.84
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MASS_FRACTION 0.01
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K2_SPRING [eV*angstrom^-2] 171.556
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K4_SPRING [eV*angstrom^-4] 2058.672
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MAX_DISTANCE [angstrom] 0.5
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&END SHELL
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&NONBONDED
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&BUCK4RANGES
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ATOMS O O
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A [eV] 20908.03
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B [angstrom^-1] 1/0.129629
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C [eV*angstrom^6] 229.04
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R1 [angstrom] 1.17
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R2 [angstrom] 1.62
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R3 [angstrom] 2.84
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# POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744
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# POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736
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RCUT [angstrom] 10.4
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&END BUCK4RANGES
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&WILLIAMS
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ATOMS O U
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A [eV] 844.41
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B [angstrom^-1] 1/0.425243
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C [eV*angstrom^6] 0.0
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RCUT [angstrom] 10.4
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&END WILLIAMS
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&WILLIAMS
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ATOMS U U
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A [eV] 0.0
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B [angstrom^-1] 0.0
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C [eV*angstrom^6] 0.0
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RCUT [angstrom] 10.4
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&END WILLIAMS
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&END NONBONDED
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&SPLINE
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EMAX_ACCURACY [hartree] 0.02
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EMAX_SPLINE [hartree] 1.0E4
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EPS_SPLINE [hartree] 1.0E-7
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R0_NB [angstrom] 0.1
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&END SPLINE
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&END FORCEFIELD
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48
data/Fist/UO2/Morelon.ffp
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data/Fist/UO2/Morelon.ffp
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# https://doi.org/10.1080/1478643031000091454
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# https://doi.org/10.1557/opl.2012.520
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# https://doi.org/10.1103/PhysRevB.85.184103
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&FORCEFIELD
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ZBL_SCATTERING off
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&CHARGE
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ATOM U
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CHARGE +3.227252
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&END CHARGE
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&CHARGE
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ATOM O
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CHARGE -1.613626
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&END CHARGE
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&NONBONDED
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&BUCK4RANGES
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ATOMS O O
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A [eV] 11272.6
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B [angstrom^-1] 1/0.1363
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C [eV*angstrom^6] 134.0
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R1 [angstrom] 1.2
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R2 [angstrom] 2.1
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R3 [angstrom] 2.6
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# POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060
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# POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198
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RCUT [angstrom] 10.4
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&END BUCK4RANGES
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&WILLIAMS
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ATOMS O U
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A [eV] 566.498
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B [angstrom^-1] 1/0.42056
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C [eV*angstrom^6] 0.0
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RCUT [angstrom] 10.4
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&END WILLIAMS
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&WILLIAMS
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ATOMS U U
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A [eV] 0.0
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B [angstrom^-1] 0.0
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C [eV*angstrom^6] 0.0
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RCUT [angstrom] 10.4
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&END WILLIAMS
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&END NONBONDED
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&SPLINE
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EMAX_ACCURACY [hartree] 0.02
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EMAX_SPLINE [hartree] 1.0E4
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EPS_SPLINE [hartree] 1.0E-7
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R0_NB [angstrom] 0.1
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&END SPLINE
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&END FORCEFIELD
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145
data/Fist/UO2/UO2-cell_opt.inp
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data/Fist/UO2/UO2-cell_opt.inp
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@ -0,0 +1,145 @@
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# https://doi.org/10.1557/opl.2012.520
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# https://doi.org/10.1103/PhysRevB.85.184103
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# UO2 fluorite structure (#225)
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@SET system UO2
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# Relax atoms and cell
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@SET run_type cell_opt
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# Select force field parameter file
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@SET ff Morelon
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@SET ffp_file ${ff}.ffp
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# Use 5x5x5 unit cells
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@SET na 5
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@SET nb ${na}
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@SET nc ${na}
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@SET project ${system}-${run_type}-${na}x${nb}x${nc}-${ff}
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# Experimental lattice constant
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@SET a 5.4682
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@SET b ${a}
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@SET c ${a}
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# Set grid size for SPME (approx. 2 points per Angstrom)
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@SET ngpa 12*${na}
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@SET ngpb ${ngpa}
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@SET ngpc ${ngpa}
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# Control print frequency
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@SET PF 1
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&GLOBAL
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PREFERRED_DIAG_LIBRARY ScaLAPACK
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PRINT_LEVEL low # medium
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PROJECT_NAME ${project}
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RUN_TYPE ${run_type}
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&END GLOBAL
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# Uncomment to restart a run
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#&EXT_RESTART
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# RESTART_FILE_NAME ${project}-1.restart
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#&END EXT_RESTART
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&MOTION
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&CELL_OPT
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EXTERNAL_PRESSURE [bar] 1.0
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KEEP_ANGLES no
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MAX_DR 0.001
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MAX_FORCE 0.0001
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MAX_ITER 200
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OPTIMIZER LBFGS # CG
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PRESSURE_TOLERANCE [bar] 2.0
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RMS_DR 0.0003
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RMS_FORCE 0.00003
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TYPE direct_cell_opt
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&CG
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&LINE_SEARCH
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TYPE 2PNT
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&END LINE_SEARCH
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&END CG
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&LBFGS
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TRUST_RADIUS 0.1
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&END LBFGS
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&END CELL_OPT
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&PRINT
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&CELL on
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&EACH
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MD ${PF}
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&END EACH
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&END CELL
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&STRESS on
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&EACH
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MD ${PF}
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&END EACH
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&END STRESS
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&RESTART on
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ADD_LAST NUMERIC
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BACKUP_COPIES 0
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&EACH
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MD ${PF}
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&END EACH
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&END RESTART
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&RESTART_HISTORY off
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&END RESTART_HISTORY
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&STRUCTURE_DATA on
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DISTANCE 1 5
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&END STRUCTURE_DATA
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&TRAJECTORY on
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FORMAT xyz
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&EACH
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MD ${PF}
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&END EACH
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&END TRAJECTORY
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&END PRINT
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&END MOTION
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&FORCE_EVAL
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METHOD Fist
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STRESS_TENSOR analytical
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&MM
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@INCLUDE ${ffp_file}
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&POISSON
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&EWALD
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EWALD_TYPE spme
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ALPHA [angstrom^-1] 0.35
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GMAX ${ngpa} ${ngpb} ${ngpc}
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&END EWALD
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&END POISSON
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&PRINT
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&FF_INFO off
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SPLINE_DATA
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SPLINE_INFO
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&END FF_INFO
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&END PRINT
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&END MM
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&SUBSYS
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&CELL
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ABC ${a} ${b} ${c}
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MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
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&END CELL
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&COORD
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SCALED
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U 0 0 0 UO2 1
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U 0 1/2 1/2 UO2 1
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U 1/2 0 1/2 UO2 1
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U 1/2 1/2 0 UO2 1
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O 1/4 1/4 1/4 UO2 1
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O 3/4 1/4 1/4 UO2 1
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O 1/4 3/4 1/4 UO2 1
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O 3/4 3/4 1/4 UO2 1
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O 1/4 1/4 3/4 UO2 1
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O 3/4 1/4 3/4 UO2 1
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O 1/4 3/4 3/4 UO2 1
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O 3/4 3/4 3/4 UO2 1
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&END COORD
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&TOPOLOGY
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CONNECTIVITY user
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DISABLE_EXCLUSION_LISTS
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MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
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PARA_RES off
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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