32 lines
1.0 KiB
Plaintext
32 lines
1.0 KiB
Plaintext
#Carbon SNAP example: 216 atom diamond unit cell simulated NVT at ~1,000GPa and 5,000K
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units metal
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atom_style atomic
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boundary p p p
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#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
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# Crystal orientation and MD box creation #
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#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
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lattice diamond 2.845
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region Bbox block 0 3 0 3 0 3
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create_box 1 Bbox
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create_atoms 1 region Bbox basis 1 1
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#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
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# Interatomic potential parameters #
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#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
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# Specify hybrid with SNAP, ZBL, and long-range C_SNAP_2021.10.15.quadratic.ulomb
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pair_style hybrid/overlay zbl 0.1 0.2 snap
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pair_coeff 1 1 zbl 10 10
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pair_coeff * * snap C_SNAP_2021.10.15.quadratic.snapcoeff C_SNAP_2021.10.15.quadratic.snapparam C
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mass * 12.01
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velocity all create 8000.0 3412461 loop geom
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fix NVE all nve
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fix NVT all langevin 5000.0 5000.0 0.1 3216548
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thermo 50
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thermo_style custom step temp ke pe etotal press pxx pyy pzz
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run 500
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