36 lines
1.0 KiB
Plaintext
36 lines
1.0 KiB
Plaintext
units metal
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lattice custom 1.0 a1 3.1903157234 0.0000000000 0.0000000000 &
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a2 -1.5964590311 2.7651481541 0.0000000000 &
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a3 0.0000000000 0.0000000000 13.9827680588 &
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basis 0.0000000000 0.000000000 $(3.0/4.0) &
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basis 0.0000000000 0.000000000 $(1.0/4.0) &
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basis $(2.0/3.0) $(1.0/3.0) 0.862008989 &
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basis $(1.0/3.0) $(2.0/3.0) 0.137990996 &
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basis $(1.0/3.0) $(2.0/3.0) 0.362008989 &
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basis $(2.0/3.0) $(1.0/3.0) 0.637991011 &
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origin 0.1 0.1 0.1
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region box prism 0 4 0 8 0 1 -2.0 0.0 0.0
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create_box 2 box
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create_atoms 2 box &
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basis 1 1 &
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basis 2 1 &
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basis 3 2 &
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basis 4 2 &
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basis 5 2 &
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basis 6 2
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mass 1 95.95 #Mo
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mass 2 32.065 #S
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pair_style rebomos
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pair_coeff * * MoS.rebomos Mo S
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thermo_style custom step temp press pe ke cellgamma vol
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thermo 10
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#dump 1 all atom 10 MoS.lammpstrj
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fix 1 all nve
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run 20
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