46 lines
873 B
XML
46 lines
873 B
XML
# bulk Si lattice
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variable x index 1
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variable y index 1
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variable z index 1
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units metal
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atom_style atomic
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atom_style atomic
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lattice diamond 5.431
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region box block 0 5 0 5 0 5
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boundary p p p
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create_box 1 box
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create_atoms 1 box
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pair_style meam/sw/spline
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pair_coeff * * Si.b.meam.sw.spline Si
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mass * 28.085
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velocity all create 300.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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thermo 1
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thermo_style custom step vol etotal press pxx pyy pxz
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thermo_modify format 2 %14.8f
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thermo_modify format 3 %14.8f
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thermo_modify format 4 %14.8f
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thermo_modify format 5 %14.8f
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thermo_modify format 6 %14.8f
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thermo_modify format 7 %14.8f
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timestep 0.002
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thermo 10
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run 2000
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