37 lines
1.2 KiB
Plaintext
37 lines
1.2 KiB
Plaintext
atom_style atomic
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units metal
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boundary p p p
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atom_modify sort 0 0.0
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lattice sc 1.0
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region box block 0 10 0 10 0 10
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create_box 1 box
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create_atoms 1 region box
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variable l equal 47.6
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change_box all x final 0 $l y final 0 $l z final 0 $l remap
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region world block INF INF INF INF INF INF
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### interactions
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pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0
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pair_coeff * * pace potential_files/c_ace.yace C
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pair_coeff * * dispersion/d3 C
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mass 1 12.011000
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velocity all create 200 1234
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compute c1 all pair pace
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compute c2 all pair dispersion/d3
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# calculate the e/atom for each pair style individually
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variable Upace equal c_c1/atoms
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variable Ud3 equal c_c2/atoms
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### run
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timestep 0.001
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fix 1 all nvt temp 200 8000 0.05
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thermo_style custom step time pe press density etotal v_Upace v_Ud3 temp
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thermo 10
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run 1000
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