32 lines
883 B
Plaintext
32 lines
883 B
Plaintext
# monolayer MoS2
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units metal
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boundary p p f
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processors * * 1
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atom_modify map array
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atom_style atomic
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read_data single_layer_MoS2.data
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mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
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mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
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########################## Define potentials ################################
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pair_style rebomos
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pair_coeff * * MoS.rebomos Mo S S
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#########################################################################
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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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############################
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# Output
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thermo 500
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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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fix thermostat all nve
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run 5000
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