forked from lijiext/lammps
32 lines
601 B
Plaintext
32 lines
601 B
Plaintext
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# bulk CdTe via BOP
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units metal
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atom_style atomic
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lattice custom 6.82884 &
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basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 &
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basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 &
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basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 &
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basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
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region box block 0 20 0 20 0 10
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create_box 2 box
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create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
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pair_style bop
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pair_coeff * * CdTe.bop Cd Te
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mass 1 112.4
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mass 2 127.6
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communicate single cutoff 14.7
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velocity all create 1000.0 376847 loop geom
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neighbor 0.1 bin
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neigh_modify delay 5 every 1
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fix 1 all nve
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timestep 0.001
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run 100
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