36 lines
799 B
Plaintext
36 lines
799 B
Plaintext
# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
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# chemical element symbols
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species Ta
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# periodic boundary conditions
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pbc 1 1 1
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# inner cut-off radius
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rin 1.0
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# outer cut-off radius
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rcut 5.0
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# polynomial degrees for radial basis functions
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bessel_polynomial_degree 3
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inverse_polynomial_degree 6
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# one-body potential
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onebody 1
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# two-body linear POD potential
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twobody_number_radial_basis_functions 6
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# three-body linear POD potential
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threebody_number_radial_basis_functions 5
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threebody_number_angular_basis_functions 5
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# four-body linear SNAP potential
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fourbody_snap_twojmax 0
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# quadratic POD potential
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quadratic_pod_potential 0
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# Add the following basename to the name of output files
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basename_for_output_files Ta
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