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These are sample files used to test the bond order parameter |
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code in StaticProps. Perfect SC, BCC, FCC, HCP, and Icosahedral |
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clusters have known analytic values for the bond order parameter |
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and the files in this directory can be used to make sure the |
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correct values are being computed. The central atom in each |
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cluster is a copper atom, so the proper way to run the tests would |
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be a command like: |
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|
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$(OPENMD_HOME)/bin/StaticProps --bo -i bcc.md --rcut=9 --sele1="select Cu" |
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|
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legend: |
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|
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hcp.md = Hexagonal Close Packed structure |
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bcc.md = Body Centered Cubic structure |
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fcc.md = Face Centered Cubic structure |
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sc.md = Simple Cubic structure |
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icosahedron.md = Icosahedral cluster |
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surface_icosahedron.md = Half of a Icosahedral Cluster approximating a nanoparticle surface atom |
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tet.md = Tetrahedral cluster |
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|
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(Cu atoms are located at (0,0,0), and Au atoms |
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surround Cu in the clusters.) |
