37 lines
1.0 KiB
Plaintext
37 lines
1.0 KiB
Plaintext
units metal
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atom_style full
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processors * * 1
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boundary p p f
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read_data ./bilayer_MoS2_AAprime_stacking.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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mass 4 95.94
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# Define potentials
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pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0
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pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL
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pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S
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pair_coeff * * ilp/tmd TMD.ILP Mo S S Mo S S
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# Calculate the pair potential
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compute 0 all pair ilp/tmd
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compute 1 all pair sw/mod 1
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compute 2 all pair sw/mod 2
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variable SW1 equal c_1
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variable SW2 equal c_2
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variable ILP equal c_0
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variable Eatt equal c_0[1]
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variable Erep equal c_0[2]
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thermo_style custom step etotal pe ke v_SW1 v_SW2 v_ILP v_Erep v_Eatt temp
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thermo 100
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thermo_modify lost error
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timestep 1e-3
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velocity all create 300.0 12345
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fix intall all nve
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run 1000
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