37 lines
898 B
Plaintext
37 lines
898 B
Plaintext
# Generate tip
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units metal
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dimension 3
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boundary p p p
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atom_style atomic
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variable xm equal 10
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variable ym equal 10
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variable zm equal 5
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lattice diamond 5.481 # Si-Si
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region recbox block 0.0 ${xm} 0.0 ${ym} 0.0 ${zm}
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create_box 1 recbox
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create_atoms 1 region recbox units box
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mass * 28.0855
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pair_style tersoff shift 0.05
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pair_coeff * * Si.tersoff Si
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thermo_style custom step cpu etotal pe ke temp
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thermo 100
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thermo_modify flush yes norm no lost warn
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thermo_modify line one format float %20.15g
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#### Simulation settings ####
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timestep 0.001
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velocity all create 300.0 12345 loop geom
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fix thermostat all nve
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############# Output ###############
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thermo 100
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thermo_style custom step etotal pe ke temp
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thermo_modify lost warn
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###### Run molecular dynamics ######
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run 1000
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